diff --git "a/data/benchmarks/compound_screen.csv" "b/data/benchmarks/compound_screen.csv" --- "a/data/benchmarks/compound_screen.csv" +++ "b/data/benchmarks/compound_screen.csv" @@ -30,10 +30,10 @@ "29",29,72384,1.57186031341553,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_all_families_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI2",10,"all_dta_benchmark","gpu3090","[ww,dta,reduced_all,tfcpi2_lr1e5]","all_families_reduced_dta_random_split.csv","COMPLETED","20514","133382 days, 13:06:03.565063","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-13_00-02-19-956038_[ww,dta,reduced_all,tfcpi2_lr1e5]/20514-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dta_metrics;preset=transformer_cpi_2;task=regression;trainer.max_epochs=50/checkpoints/epoch_004.ckpt",4,1.57186019420624,0.642082393169403,0.422028779983521,NA,NA,NA,"2023-12-13 00:02:19.956038",TRUE,"Random split","DTA","All families reduced" "30",30,18655,0.408814162015915,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_all_families_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","MGraphDTA",10,"all_dta_benchmark","pha4090","[ww,dta,reduced_all,preset7]","all_families_reduced_dta_random_split.csv","COMPLETED","20279_2","80930 days, 13:05:32.315826","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.408814162015915,0.855413675308228,0.886379778385162,NA,NA,NA,"2023-12-11 14:00:01.565042",TRUE,"Random split","DTA","All families reduced" "31",31,325727,0.430024176836014,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_all_families_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"all_dta_benchmark","pha4090","[ww,dta,reduced_all,preset7]","all_families_reduced_dta_random_split.csv","COMPLETED","20279_4","32785 days, 17:07:37.381439","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,0.430024176836014,0.852070569992065,0.880826532840729,NA,NA,NA,"2023-12-11 14:00:01.565042",TRUE,"Random split","DTA","All families reduced" -"32",32,18655,0.393669128417969,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_all_families_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"all_dta_benchmark","pha4090","[ww,dta,reduced_all,preset7]","all_families_reduced_dta_random_split.csv","COMPLETED","20279_3","20592 days, 16:58:20.827789","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.393669128417969,0.860319018363953,0.891674816608429,NA,NA,NA,"2023-12-11 14:00:01.565042",TRUE,"Random split","DTA","All families reduced" +"32",32,18655,0.393669128417969,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_all_families_v1","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"all_dta_benchmark","pha4090","[ww,dta,reduced_all,preset7]","all_families_reduced_dta_random_split.csv","COMPLETED","20279_3","20592 days, 16:58:20.827789","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.393669128417969,0.860319018363953,0.891674816608429,NA,NA,NA,"2023-12-11 14:00:01.565042",TRUE,"Random split","DTA","All families reduced" "33",33,637930,0.709159970283508,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_all_families_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","MolTrans",10,"all_dta_benchmark","pha4090","[ww,dta,reduced_all,preset7]","all_families_reduced_dta_random_split.csv","COMPLETED","20279_5","79998 days, 19:06:41.941681","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_046.ckpt",46,0.709159970283508,0.800197720527649,0.796853125095367,NA,NA,NA,"2023-12-11 14:00:01.565042",TRUE,"Random split","DTA","All families reduced" "34",34,10175,0.770795583724976,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_all_families_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugBAN",10,"all_dta_benchmark","pha4090","[ww,dta,reduced_all,preset7]","all_families_reduced_dta_random_split.csv","COMPLETED","20279_6","73850 days, 5:20:14.511108","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_023.ckpt",23,0.770795583724976,0.789280652999878,0.779643297195435,NA,NA,NA,"2023-12-11 14:00:01.565042",TRUE,"Random split","DTA","All families reduced" -"35",35,1271,1.16294205188751,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_all_families_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"all_dta_benchmark","pha4090","[ww,dta,reduced_all,preset7]","all_families_reduced_dta_random_split.csv","COMPLETED","20279_1","17373 days, 13:08:22.013397","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_002.ckpt",2,1.16294205188751,0.72193706035614,0.633423626422882,NA,NA,NA,"2023-12-11 14:00:01.565042",TRUE,"Random split","DTA","" +"35",35,1271,1.16294205188751,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_all_families_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"all_dta_benchmark","pha4090","[ww,dta,reduced_all,preset7]","all_families_reduced_dta_random_split.csv","COMPLETED","20279_1","17373 days, 13:08:22.013397","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_002.ckpt",2,1.16294205188751,0.72193706035614,0.633423626422882,NA,NA,NA,"2023-12-11 14:00:01.565042",TRUE,"Random split","DTA","All families reduced" "36",36,21199,0.830542147159576,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_all_families_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"all_dta_benchmark","pha4090","[ww,dta,reduced_all,preset7]","all_families_reduced_dta_random_split.csv","COMPLETED","20279_0","15637 days, 18:14:14.235077","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,0.830542147159576,0.781210660934448,0.755752384662628,NA,NA,NA,"2023-12-11 14:00:01.565042",TRUE,"Random split","DTA","All families reduced" "37",37,21119,0.362154126167297,0.827967822551727,0.747582137584686,0.883122861385345,0.901777267456055,0.785724341869354,0.747582137584686,0.918553531169891,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_all_families_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"all_dti_benchmark","pha4090","[ww,dti,reduced_all,preset7]","all_families_reduced_dti_random_split.csv","COMPLETED","20272_1","67928 days, 7:17:45.776825","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,NA,NA,NA,NA,NA,NA,"2023-12-11 13:57:25.513253",TRUE,"Random split","DTI","All families reduced" "38",38,14079,0.257372945547104,0.900603294372559,0.837563455104828,0.945002436637878,0.941546142101288,0.867940187454224,0.837563455104828,0.961853682994842,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_all_families_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"all_dti_benchmark","pha4090","[ww,dti,reduced_all,preset7]","all_families_reduced_dti_random_split.csv","COMPLETED","20272_6","95336 days, 17:41:53.218689","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_031.ckpt",31,NA,NA,NA,NA,NA,NA,"2023-12-11 13:57:25.513253",TRUE,"Random split","DTI","All families reduced" @@ -41,49 +41,49 @@ "40",40,281819,0.321336895227432,0.836014449596405,0.80251133441925,0.908075094223022,0.90045952796936,0.818920373916626,0.80251133441925,0.935191214084625,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_all_families_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"all_dti_benchmark","pha4090","[ww,dti,reduced_all,preset7]","all_families_reduced_dti_random_split.csv","COMPLETED","20272_5","52793 days, 1:39:51.943359","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",19,NA,NA,NA,NA,NA,NA,"2023-12-11 13:57:25.513253",TRUE,"Random split","DTI","All families reduced" "41",41,4839,0.266840040683746,0.86067259311676,0.850601136684418,0.936910629272461,0.912927448749542,0.855607211589813,0.850601136684418,0.955453991889954,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_all_families_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"all_dti_benchmark","pha4090","[ww,dti,reduced_all,preset7]","all_families_reduced_dti_random_split.csv","COMPLETED","20272_2","35631 days, 19:36:14.002075","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"2023-12-11 13:57:25.513253",TRUE,"Random split","DTI","All families reduced" "42",42,70449,0.250881284475326,0.856689870357513,0.880630493164062,0.943108797073364,0.906845510005951,0.868495225906372,0.880630493164062,0.960769593715668,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_all_families_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"all_dti_benchmark","pha4090","[ww,dti,reduced_all,preset7]","all_families_reduced_dti_random_split.csv","COMPLETED","20272_4","14576 days, 2:26:24.001923","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_009.ckpt",9,NA,NA,NA,NA,NA,NA,"2023-12-11 13:57:25.513253",TRUE,"Random split","DTI","All families reduced" -"43",43,6159,0.24334554374218,0.898489534854889,0.86454713344574,0.94514811038971,0.938234925270081,0.881191611289978,0.86454713344574,0.963210701942444,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_all_families_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"all_dti_benchmark","pha4090","[ww,dti,reduced_all,preset7]","all_families_reduced_dti_random_split.csv","COMPLETED","20272_3","10303 days, 17:20:10.720825","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"2023-12-11 13:57:25.513253",TRUE,"Random split","DTI","All families reduced" +"43",43,6159,0.24334554374218,0.898489534854889,0.86454713344574,0.94514811038971,0.938234925270081,0.881191611289978,0.86454713344574,0.963210701942444,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_all_families_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"all_dti_benchmark","pha4090","[ww,dti,reduced_all,preset7]","all_families_reduced_dti_random_split.csv","COMPLETED","20272_3","10303 days, 17:20:10.720825","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"2023-12-11 13:57:25.513253",TRUE,"Random split","DTI","All families reduced" "44",44,3401,0.238438069820404,0.911081969738007,0.892970502376556,0.964034020900726,0.914300560951233,0.901935338973999,0.892970502376556,0.966423690319061,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"ww_dti_benchmark","gpu3090","[ww,dti,others,drugban]","others_dti_random_split.csv","COMPLETED","20265","27295 days, 5:24:27.285919","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_12-43-51-983699_[ww,dti,others,drugban]/20265-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"2023-12-11 12:43:51.983699",FALSE,"Random split","DTI","Others" "45",45,1583,0.287563771009445,0.926352143287659,0.938593089580536,0.976167798042297,0.706571578979492,0.932432413101196,0.938593089580536,0.925097107887268,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"ww_dti_benchmark","gpu3090","[ww,dti,ion,drugban]","ion_channel_dti_random_split.csv","COMPLETED","20264","11791 days, 22:18:29.612274","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_12-42-23-484688_[ww,dti,ion,drugban]/20264-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_017.ckpt",17,NA,NA,NA,NA,NA,NA,"2023-12-11 12:42:23.484688",FALSE,"Random split","DTI","Ion channel" "46",46,3479,0.35142919421196,0.899713635444641,0.692392468452454,0.908280491828918,0.948718845844269,0.782554566860199,0.692392468452454,0.933972656726837,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"ww_dti_benchmark","gpu3090","[ww,dti,kinase,drugban]","kinase_dti_random_split.csv","COMPLETED","20263","37851 days, 22:48:42.665405","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_12-39-42-166390_[ww,dti,kinase,drugban]/20263-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"2023-12-11 12:39:42.166390",FALSE,"Random split","DTI","Kinase" "47",47,476,0.478097468614578,0.771545827388763,0.665617644786835,0.810325384140015,0.849005401134491,0.714677929878235,0.665617644786835,0.846318006515503,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"ww_dti_benchmark","gpu3090","[ww,dti,nuclear,preset6]","nuclear_receptor_dti_random_split.csv","COMPLETED","20251_0","702 days, 20:28:58.352966","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_0-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,NA,NA,NA,NA,NA,NA,"2023-12-11 10:54:52.372310",FALSE,"Random split","DTI","Nuclear receptor" "48",48,11955,0.337185055017471,0.847282826900482,0.840283215045929,0.915922105312347,0.883966267108917,0.843768537044525,0.840283215045929,0.936694502830505,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"ww_dti_benchmark","gpu3090","[ww,dti,nuclear,preset6]","nuclear_receptor_dti_random_split.csv","COMPLETED","20251_4","2382 days, 22:48:41.985626","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_4-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"2023-12-11 10:54:52.372310",FALSE,"Random split","DTI","Nuclear receptor" -"49",49,688,0.330791860818863,0.852286517620087,0.828481495380402,0.91750955581665,0.889993965625763,0.840215444564819,0.828481495380402,0.934736967086792,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"ww_dti_benchmark","gpu3090","[ww,dti,nuclear,preset6]","nuclear_receptor_dti_random_split.csv","COMPLETED","20251_3","1112 days, 2:00:30.438995","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_012.ckpt",12,NA,NA,NA,NA,NA,NA,"2023-12-11 10:54:52.372310",FALSE,"Random split","DTI","Nuclear receptor" +"49",49,688,0.330791860818863,0.852286517620087,0.828481495380402,0.91750955581665,0.889993965625763,0.840215444564819,0.828481495380402,0.934736967086792,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"ww_dti_benchmark","gpu3090","[ww,dti,nuclear,preset6]","nuclear_receptor_dti_random_split.csv","COMPLETED","20251_3","1112 days, 2:00:30.438995","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_012.ckpt",12,NA,NA,NA,NA,NA,NA,"2023-12-11 10:54:52.372310",FALSE,"Random split","DTI","Nuclear receptor" "50",50,2649,0.4725481569767,0.791023194789886,0.644767880439758,0.819183170795441,0.869460344314575,0.71044647693634,0.644767880439758,0.855049729347229,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"ww_dti_benchmark","gpu3090","[ww,dti,nuclear,preset6]","nuclear_receptor_dti_random_split.csv","COMPLETED","20251_1","7743 days, 10:52:13.932495","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_1-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,NA,NA,NA,NA,NA,NA,"2023-12-11 10:54:52.372310",FALSE,"Random split","DTI","Nuclear receptor" "51",51,158,0.401377528905868,0.819747924804688,0.767505884170532,0.872174739837646,0.870705246925354,0.79276716709137,0.767505884170532,0.899460315704346,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"ww_dti_benchmark","gpu3090","[ww,dti,nuclear,preset6]","nuclear_receptor_dti_random_split.csv","COMPLETED","20251_2","2641 days, 13:30:39.839172","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_2-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_002.ckpt",2,NA,NA,NA,NA,NA,NA,"2023-12-11 10:54:52.372310",FALSE,"Random split","DTI","Nuclear receptor" "52",52,423,0.411237716674805,0.792407095432281,0.771833181381226,0.859742283821106,0.84508740901947,0.781984865665436,0.771833181381226,0.893221616744995,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"ww_dti_benchmark","gpu3090","[ww,dti,nuclear,preset6]","nuclear_receptor_dti_random_split.csv","COMPLETED","20251_5","4758 days, 22:58:42.972107","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_5-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"2023-12-11 10:54:52.372310",FALSE,"Random split","DTI","Nuclear receptor" "53",53,27236,0.226759791374206,0.902607560157776,0.918367326259613,0.966647863388062,0.902556836605072,0.910419225692749,0.918367326259613,0.968631863594055,"/gpfs/work/pha/yanghao20/WavyWaffle/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"ww_dti_benchmark","default","[ww,dti,others,large3]","others_dti_random_split.csv","COMPLETED","20217_0","7814 days, 5:46:26.016083","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-49-47-738347_[ww,dti,others,large3]/20217_0-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_006.ckpt",6,NA,NA,NA,NA,NA,NA,"2023-12-11 09:49:47.738347",FALSE,"Random split","DTI","Others" "54",54,256805,0.262790352106094,0.893223226070404,0.915570676326752,0.959494769573212,0.892374038696289,0.904258906841278,0.915570676326752,0.962567448616028,"/gpfs/work/pha/yanghao20/WavyWaffle/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"ww_dti_benchmark","default","[ww,dti,others,large3]","others_dti_random_split.csv","COMPLETED","20217_2","48298 days, 14:11:02.963104","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-49-47-738347_[ww,dti,others,large3]/20217_2-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_032.ckpt",32,NA,NA,NA,NA,NA,NA,"2023-12-11 09:49:47.738347",FALSE,"Random split","DTI","Others" -"55",55,1943,0.213922962546348,0.903376042842865,0.938473165035248,0.971347033977508,0.901293277740478,0.920590221881866,0.938473165035248,0.973741352558136,"/gpfs/work/pha/yanghao20/WavyWaffle/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"ww_dti_benchmark","default","[ww,dti,others,deep_conv_dti]","others_dti_random_split.csv","COMPLETED","20216","3939 days, 11:32:56.605225","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-48-36-845904_[ww,dti,others,deep_conv_dti]/20216-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"2023-12-11 09:48:36.845904",FALSE,"Random split","DTI","Others" +"55",55,1943,0.213922962546348,0.903376042842865,0.938473165035248,0.971347033977508,0.901293277740478,0.920590221881866,0.938473165035248,0.973741352558136,"/gpfs/work/pha/yanghao20/WavyWaffle/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"ww_dti_benchmark","default","[ww,dti,others,deep_conv_dti]","others_dti_random_split.csv","COMPLETED","20216","3939 days, 11:32:56.605225","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-48-36-845904_[ww,dti,others,deep_conv_dti]/20216-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"2023-12-11 09:48:36.845904",FALSE,"Random split","DTI","Others" "56",56,12149,0.342001080513,0.873063504695892,0.813605427742004,0.926009893417358,0.88367772102356,0.842286467552185,0.813605427742004,0.934365689754486,"/gpfs/work/pha/yanghao20/WavyWaffle/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"ww_dti_benchmark","default","[ww,dti,others,small4]","others_dti_random_split.csv","COMPLETED","20212_1","32642 days, 20:48:53.713531","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-46-17-854817_[ww,dti,others,small4]/20212_1-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,NA,NA,NA,NA,NA,NA,"2023-12-11 09:46:17.854817",FALSE,"Random split","DTI","Others" "57",57,2186,0.235356405377388,0.897077143192291,0.925623595714569,0.964966475963592,0.89557009935379,0.911126792430878,0.925623595714569,0.96812492609024,"/gpfs/work/pha/yanghao20/WavyWaffle/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"ww_dti_benchmark","default","[ww,dti,others,small4]","others_dti_random_split.csv","COMPLETED","20212_2","16042 days, 3:02:21.703033","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-46-17-854817_[ww,dti,others,small4]/20212_2-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,NA,NA,NA,NA,NA,NA,"2023-12-11 09:46:17.854817",FALSE,"Random split","DTI","Others" "58",58,2672,0.33939316868782,0.849221765995026,0.857823133468628,0.925658941268921,0.850230395793915,0.853500783443451,0.857823133468628,0.93221253156662,"/gpfs/work/pha/yanghao20/WavyWaffle/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"ww_dti_benchmark","default","[ww,dti,others,small4]","others_dti_random_split.csv","COMPLETED","20212_0","3328 days, 5:49:10.440216","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-46-17-854817_[ww,dti,others,small4]/20212_0-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"2023-12-11 09:46:17.854817",FALSE,"Random split","DTI","Others" "59",59,16751,0.519019424915314,0.819059014320374,0.602164447307587,0.833003759384155,0.865391671657562,0.694061458110809,0.602164447307587,0.840529203414917,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"ww_dti_benchmark","gpu3090","[ww,dti,membrane,small4]","membrane_receptor_dti_random_split.csv","COMPLETED","20170_1","46718 days, 23:14:28.853760","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-40-39-070075_[ww,dti,membrane,small4]/20170_1-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,NA,NA,NA,NA,NA,NA,"2023-12-10 23:40:39.070075",FALSE,"Random split","DTI","Membrane receptor" "60",60,4536,0.352707803249359,0.85300487279892,0.876812338829041,0.927470266819,0.847105085849762,0.864744782447815,0.876812338829041,0.932895541191101,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"ww_dti_benchmark","gpu3090","[ww,dti,membrane,small4]","membrane_receptor_dti_random_split.csv","COMPLETED","20170_2","27831 days, 4:18:22.361298","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-40-39-070075_[ww,dti,membrane,small4]/20170_2-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_012.ckpt",12,NA,NA,NA,NA,NA,NA,"2023-12-10 23:40:39.070075",FALSE,"Random split","DTI","Membrane receptor" "61",61,5234,0.521000504493713,0.749809801578522,0.765534400939941,0.826890468597412,0.741524755954742,0.757590532302856,0.765534400939941,0.833018481731415,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"ww_dti_benchmark","gpu3090","[ww,dti,membrane,small4]","membrane_receptor_dti_random_split.csv","COMPLETED","20170_0","5515 days, 23:32:49.539642","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-40-39-070075_[ww,dti,membrane,small4]/20170_0-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_014.ckpt",14,NA,NA,NA,NA,NA,NA,"2023-12-10 23:40:39.070075",FALSE,"Random split","DTI","Membrane receptor" -"62",62,3140,0.333268493413925,0.866761147975922,0.855271339416504,0.932199776172638,0.866963565349579,0.8609778881073,0.855271339416504,0.934714674949646,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"ww_dti_benchmark","gpu3090","[ww,dti,membrane,small4]","membrane_receptor_dti_random_split.csv","COMPLETED","20170_3","5697 days, 1:10:48.701477","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-40-39-070075_[ww,dti,membrane,small4]/20170_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,NA,NA,NA,NA,NA,NA,"2023-12-10 23:40:39.070075",FALSE,"Random split","DTI","Membrane receptor" +"62",62,3140,0.333268493413925,0.866761147975922,0.855271339416504,0.932199776172638,0.866963565349579,0.8609778881073,0.855271339416504,0.934714674949646,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"ww_dti_benchmark","gpu3090","[ww,dti,membrane,small4]","membrane_receptor_dti_random_split.csv","COMPLETED","20170_3","5697 days, 1:10:48.701477","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-40-39-070075_[ww,dti,membrane,small4]/20170_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,NA,NA,NA,NA,NA,NA,"2023-12-10 23:40:39.070075",FALSE,"Random split","DTI","Membrane receptor" "63",63,548750,0.388710558414459,0.831491827964783,0.837821066379547,0.911436975002289,0.828189671039581,0.834644436836243,0.837821066379547,0.914247274398804,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"ww_dti_benchmark","gpu3090","[ww,dti,membrane,large3]","membrane_receptor_dti_random_split.csv","COMPLETED","20164_1","80715 days, 22:03:50.101776","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-30-14-358343_[ww,dti,membrane,large3]/20164_1-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,NA,NA,NA,NA,NA,NA,"2023-12-10 23:30:14.358343",FALSE,"Random split","DTI","Membrane receptor" "64",64,2442,0.440494209527969,0.832217156887054,0.733533561229706,0.878494918346405,0.85035365819931,0.779765486717224,0.733533561229706,0.883970677852631,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"ww_dti_benchmark","gpu3090","[ww,dti,membrane,large3]","membrane_receptor_dti_random_split.csv","COMPLETED","20164_2","27902 days, 18:16:49.760284","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-30-14-358343_[ww,dti,membrane,large3]/20164_2-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_006.ckpt",6,NA,NA,NA,NA,NA,NA,"2023-12-10 23:30:14.358343",FALSE,"Random split","DTI","Membrane receptor" "65",65,67187,0.338712871074677,0.838256120681763,0.88908451795578,0.930752038955688,0.82640814781189,0.862922489643097,0.88908451795578,0.93425440788269,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"ww_dti_benchmark","gpu3090","[ww,dti,membrane,large3]","membrane_receptor_dti_random_split.csv","COMPLETED","20164_0","14703 days, 22:05:48.218536","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-30-14-358343_[ww,dti,membrane,large3]/20164_0-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_011.ckpt",11,NA,NA,NA,NA,NA,NA,"2023-12-10 23:30:14.358343",FALSE,"Random split","DTI","Membrane receptor" "66",66,23999,0.407481849193573,0.856577634811401,0.752958059310913,0.898558616638184,0.872831284999847,0.801432430744171,0.752958059310913,0.906384170055389,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"ww_dti_benchmark","gpu3090","[ww,dti,enzyme,small4]","non_kinase_enzyme_dti_random_split.csv","COMPLETED","20160_1","67214 days, 14:35:06.443024","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-18-29-725279_[ww,dti,enzyme,small4]/20160_1-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,NA,NA,NA,NA,NA,NA,"2023-12-10 23:18:29.725279",FALSE,"Random split","DTI","Non kinase enzyme" "67",67,5279,0.413542807102203,0.812184453010559,0.826951444149017,0.884761810302734,0.807092487812042,0.819501399993896,0.826951444149017,0.896303415298462,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"ww_dti_benchmark","gpu3090","[ww,dti,enzyme,small4]","non_kinase_enzyme_dti_random_split.csv","COMPLETED","20160_0","6773 days, 4:23:31.289978","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-18-29-725279_[ww,dti,enzyme,small4]/20160_0-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"2023-12-10 23:18:29.725279",FALSE,"Random split","DTI","Non kinase enzyme" "68",68,5759,21.7345581054688,0.899827897548676,0.889283716678619,0.955657601356506,0.900133430957794,0.894524693489075,0.889283716678619,0.958520293235779,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"ww_dti_benchmark","gpu3090","[ww,dti,enzyme,small4]","non_kinase_enzyme_dti_random_split.csv","COMPLETED","20160_2","37780 days, 16:00:53.791809","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-18-29-725279_[ww,dti,enzyme,small4]/20160_2-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_011.ckpt",11,NA,NA,NA,NA,NA,NA,"2023-12-10 23:18:29.725279",FALSE,"Random split","DTI","Non kinase enzyme" -"69",69,2399,0.260420173406601,0.899621844291687,0.890304267406464,0.955740213394165,0.899790287017822,0.894938826560974,0.890304267406464,0.958702564239502,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"ww_dti_benchmark","gpu3090","[ww,dti,enzyme,small4]","non_kinase_enzyme_dti_random_split.csv","COMPLETED","20160_3","6442 days, 1:53:50.522919","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-18-29-725279_[ww,dti,enzyme,small4]/20160_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_004.ckpt",4,NA,NA,NA,NA,NA,NA,"2023-12-10 23:18:29.725279",FALSE,"Random split","DTI","Non kinase enzyme" +"69",69,2399,0.260420173406601,0.899621844291687,0.890304267406464,0.955740213394165,0.899790287017822,0.894938826560974,0.890304267406464,0.958702564239502,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"ww_dti_benchmark","gpu3090","[ww,dti,enzyme,small4]","non_kinase_enzyme_dti_random_split.csv","COMPLETED","20160_3","6442 days, 1:53:50.522919","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-18-29-725279_[ww,dti,enzyme,small4]/20160_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_004.ckpt",4,NA,NA,NA,NA,NA,NA,"2023-12-10 23:18:29.725279",FALSE,"Random split","DTI","Non kinase enzyme" "70",70,92183,0.267245769500732,0.881842136383057,0.909809112548828,0.954634726047516,0.877025723457336,0.895607352256775,0.909809112548828,0.957912743091583,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"ww_dti_benchmark","gpu3090","[ww,dti,enzyme,large3]","non_kinase_enzyme_dti_random_split.csv","COMPLETED","20156_0","19693 days, 11:26:18.790283","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-15-44-462957_[ww,dti,enzyme,large3]/20156_0-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_011.ckpt",11,NA,NA,NA,NA,NA,NA,"2023-12-10 23:15:44.462957",FALSE,"Random split","DTI","Non kinase enzyme" "71",71,399489,0.331975221633911,0.847616314888,0.886448681354523,0.932279765605926,0.8392373919487,0.866597712039948,0.886448681354523,0.936757206916809,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"ww_dti_benchmark","gpu3090","[ww,dti,enzyme,large3]","non_kinase_enzyme_dti_random_split.csv","COMPLETED","20156_2","71344 days, 11:07:58.372192","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-15-44-462957_[ww,dti,enzyme,large3]/20156_2-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_025.ckpt",25,NA,NA,NA,NA,NA,NA,"2023-12-10 23:15:44.462957",FALSE,"Random split","DTI","Non kinase enzyme" "72",72,9599,0.287231922149658,0.888426125049591,0.878888666629791,0.948500514030456,0.888655841350555,0.883631646633148,0.878888666629791,0.951957941055298,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"ww_dti_benchmark","default","[ww,dti,enzyme,drugban]","non_kinase_enzyme_dti_random_split.csv","COMPLETED","20153","66074 days, 5:28:48.794861","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-05-01-902821_[ww,dti,enzyme,drugban]/20153-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",19,NA,NA,NA,NA,NA,NA,"2023-12-10 23:05:01.902821",FALSE,"Random split","DTI","Non kinase enzyme" "73",73,570924,0.279763638973236,0.870396852493286,0.861857295036316,0.937705814838409,0.914728939533234,0.866106033325195,0.861857295036316,0.957240760326386,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"ww_dti_benchmark","gpu3090","[ww,dti,kinase,4_presets_2]","kinase_dti_random_split.csv","COMPLETED","20029_2","89124 days, 0:41:56.439056","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_03-16-41-525115_[ww,dti,kinase,4_presets_2]/20029_2-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_040.ckpt",40,NA,NA,NA,NA,NA,NA,"2023-12-10 03:16:41.525115",FALSE,"Random split","DTI","Kinase" "74",74,76581,0.233016014099121,0.879042267799377,0.889926552772522,0.949910998344421,0.918633460998535,0.884450912475586,0.889926552772522,0.966000318527222,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"ww_dti_benchmark","gpu3090","[ww,dti,kinase,4_presets_2]","kinase_dti_random_split.csv","COMPLETED","20029_0","17032 days, 2:23:42.791290","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_03-16-41-525115_[ww,dti,kinase,4_presets_2]/20029_0-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"2023-12-10 03:16:41.525115",FALSE,"Random split","DTI","Kinase" "75",75,20009,0.410534679889679,0.823839664459229,0.655613839626312,0.851482748985291,0.906850278377533,0.730162441730499,0.655613839626312,0.892822623252869,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"ww_dti_benchmark","gpua800","[ww,dti,kinase,4_presets]","kinase_dti_random_split.csv","COMPLETED","20024_1","57665 days, 16:22:46.012573","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_03-04-11-483142_[ww,dti,kinase,4_presets]/20024_1-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_045.ckpt",45,NA,NA,NA,NA,NA,NA,"2023-12-10 03:04:11.483142",FALSE,"Random split","DTI","Kinase" -"76",76,3914,0.223512336611748,0.893269658088684,0.892707228660583,0.955099284648895,0.929126739501953,0.892988324165344,0.892707228660583,0.968873500823975,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"ww_dti_benchmark","gpua800","[ww,dti,kinase,4_presets]","kinase_dti_random_split.csv","COMPLETED","20024_3","7389 days, 11:01:38.664093","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_03-04-11-483142_[ww,dti,kinase,4_presets]/20024_3-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,NA,NA,NA,NA,NA,NA,"2023-12-10 03:04:11.483142",FALSE,"Random split","DTI","Kinase" +"76",76,3914,0.223512336611748,0.893269658088684,0.892707228660583,0.955099284648895,0.929126739501953,0.892988324165344,0.892707228660583,0.968873500823975,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"ww_dti_benchmark","gpua800","[ww,dti,kinase,4_presets]","kinase_dti_random_split.csv","COMPLETED","20024_3","7389 days, 11:01:38.664093","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_03-04-11-483142_[ww,dti,kinase,4_presets]/20024_3-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,NA,NA,NA,NA,NA,NA,"2023-12-10 03:04:11.483142",FALSE,"Random split","DTI","Kinase" "77",77,5654,0.240565538406372,0.89650696516037,0.869884550571442,0.949193000793457,0.93327522277832,0.882995128631592,0.869884550571442,0.965827465057373,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"ww_dti_benchmark","gpua800","[ww,dti,kinase,4_presets]","kinase_dti_random_split.csv","COMPLETED","20024_2","34685 days, 6:55:48.138428","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_03-04-11-483142_[ww,dti,kinase,4_presets]/20024_2-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_012.ckpt",12,NA,NA,NA,NA,NA,NA,"2023-12-10 03:04:11.483142",FALSE,"Random split","DTI","Kinase" "78",78,4784,0.401651591062546,0.780282914638519,0.755351543426514,0.854932427406311,0.85867178440094,0.767614841461182,0.755351543426514,0.897322595119476,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"ww_dti_benchmark","gpua800","[ww,dti,kinase,4_presets]","kinase_dti_random_split.csv","COMPLETED","20024_0","5934 days, 13:35:32.865143","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_03-04-11-483142_[ww,dti,kinase,4_presets]/20024_0-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"2023-12-10 03:04:11.483142",FALSE,"Random split","DTI","Kinase" -"79",79,703,0.226075202226639,0.938270032405853,0.956989228725433,0.981278419494629,0.752419769763947,0.947537183761597,0.956989228725433,0.944946646690369,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"ww_dti_benchmark","","[ww,dti,ion,8_presets]","ion_channel_dti_random_split.csv","COMPLETED","20015_3","1465 days, 14:40:50.926208","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_3-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"2023-12-10 02:42:43.291100",FALSE,"Random split","DTI","Ion channel" +"79",79,703,0.226075202226639,0.938270032405853,0.956989228725433,0.981278419494629,0.752419769763947,0.947537183761597,0.956989228725433,0.944946646690369,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"ww_dti_benchmark","","[ww,dti,ion,8_presets]","ion_channel_dti_random_split.csv","COMPLETED","20015_3","1465 days, 14:40:50.926208","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_3-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"2023-12-10 02:42:43.291100",FALSE,"Random split","DTI","Ion channel" "80",80,351,0.257386773824692,0.917572915554047,0.961912155151367,0.981473982334137,0.660213947296143,0.939219534397125,0.961912155151367,0.939806342124939,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"ww_dti_benchmark","","[ww,dti,ion,8_presets]","ion_channel_dti_random_split.csv","COMPLETED","20015_2","4342 days, 17:18:26.941223","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_2-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_003.ckpt",3,NA,NA,NA,NA,NA,NA,"2023-12-10 02:42:43.291100",FALSE,"Random split","DTI","Ion channel" "81",81,9883,0.230226293206215,0.92532467842102,0.9599689245224,0.983444571495056,0.695364236831665,0.942328453063965,0.9599689245224,0.946015357971191,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"ww_dti_benchmark","","[ww,dti,ion,8_presets]","ion_channel_dti_random_split.csv","COMPLETED","20015_4","2913 days, 8:32:34.543304","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_4-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_006.ckpt",6,NA,NA,NA,NA,NA,NA,"2023-12-10 02:42:43.291100",FALSE,"Random split","DTI","Ion channel" "82",82,70599,0.265103161334991,0.91918808221817,0.944552421569824,0.977526664733887,0.673458993434906,0.93169766664505,0.944552421569824,0.927811503410339,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"ww_dti_benchmark","","[ww,dti,ion,8_presets]","ion_channel_dti_random_split.csv","COMPLETED","20015_6","14300 days, 7:48:21.262665","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_6-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,NA,NA,NA,NA,NA,NA,"2023-12-10 02:42:43.291100",FALSE,"Random split","DTI","Ion channel" "83",83,2727,0.315767198801041,0.903797447681427,0.924990296363831,0.967353165149689,0.612837493419647,0.914271056652069,0.924990296363831,0.894224166870117,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"ww_dti_benchmark","","[ww,dti,ion,8_presets]","ion_channel_dti_random_split.csv","COMPLETED","20015_1","9602 days, 10:31:05.011597","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_1-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_030.ckpt",30,NA,NA,NA,NA,NA,NA,"2023-12-10 02:42:43.291100",FALSE,"Random split","DTI","Ion channel" "84",84,703,0.311922430992126,0.915329396724701,0.908926010131836,0.968965888023376,0.669383585453033,0.912116467952728,0.908926010131836,0.897436141967773,"/gpfs/work/pha/cadd/DeepScreen/data//webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"ww_dti_benchmark","","[ww,dti,ion,8_presets]","ion_channel_dti_random_split.csv","COMPLETED","20015_0","1069 days, 3:38:19.342346","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_0-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"2023-12-10 02:42:43.291100",FALSE,"Random split","DTI","Ion channel" -"85",85,3795,0.394059360027313,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"ww_dta_benchmark","pha4090","[ww,dta,others]","others_dta_random_split.csv","COMPLETED","20009_3","5098 days, 2:03:54.187317","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-46-04-851528_[ww,dta,others]/20009_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_025.ckpt",25,0.394059360027313,0.859349548816681,0.901760458946228,NA,NA,NA,"2023-12-10 01:46:04.851528",FALSE,"Random split","DTA","Others" +"85",85,3795,0.394059360027313,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"ww_dta_benchmark","pha4090","[ww,dta,others]","others_dta_random_split.csv","COMPLETED","20009_3","5098 days, 2:03:54.187317","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-46-04-851528_[ww,dta,others]/20009_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_025.ckpt",25,0.394059360027313,0.859349548816681,0.901760458946228,NA,NA,NA,"2023-12-10 01:46:04.851528",FALSE,"Random split","DTA","Others" "86",86,6861,0.396550267934799,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","MGraphDTA",10,"ww_dta_benchmark","pha4090","[ww,dta,others]","others_dta_random_split.csv","COMPLETED","20009_2","27596 days, 5:29:58.235321","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-46-04-851528_[ww,dta,others]/20009_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_046.ckpt",46,0.396550267934799,0.861331522464752,0.903720498085022,NA,NA,NA,"2023-12-10 01:46:04.851528",FALSE,"Random split","DTA","Others" "87",87,4379,0.789013683795929,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"ww_dta_benchmark","pha4090","[ww,dta,others]","others_dta_random_split.csv","COMPLETED","20009_0","4209 days, 15:52:48.717957","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-46-04-851528_[ww,dta,others]/20009_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_029.ckpt",29,0.789013683795929,0.788226306438446,0.79496556520462,NA,NA,NA,"2023-12-10 01:46:04.851528",FALSE,"Random split","DTA","Others" "88",88,117049,0.398250043392181,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"ww_dta_benchmark","pha4090","[ww,dta,others]","others_dta_random_split.csv","COMPLETED","20009_4","11398 days, 17:08:23.627014","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-46-04-851528_[ww,dta,others]/20009_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,0.398250043392181,0.858561038970947,0.901285946369171,NA,NA,NA,"2023-12-10 01:46:04.851528",FALSE,"Random split","DTA","Others" @@ -93,8 +93,8 @@ "92",92,246910,0.503498136997223,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"ww_dta_benchmark","pha4090","[ww,dta,kinase,non_kinase]","non_kinase_enzyme_dta_random_split.csv","COMPLETED","20006_13","24089 days, 13:03:14.197083","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_13-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,0.503498136997223,0.838009059429169,0.858368158340454,NA,NA,NA,"2023-12-10 01:35:25.645286",FALSE,"Random split","DTA","Non kinase enzyme" "93",93,575,1.30090379714966,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"ww_dta_benchmark","pha4090","[ww,dta,kinase,non_kinase]","kinase_dta_random_split.csv","COMPLETED","20006_1","11361 days, 10:38:59.435577","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_001.ckpt",1,1.30090379714966,0.647393584251404,0.451174288988113,NA,NA,NA,"2023-12-10 01:35:25.645286",FALSE,"Random split","DTA","Kinase" "94",94,11231,0.912337958812714,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"ww_dta_benchmark","pha4090","[ww,dta,kinase,non_kinase]","kinase_dta_random_split.csv","COMPLETED","20006_0","10278 days, 10:20:02.515411","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_038.ckpt",38,0.912337958812714,0.738847315311432,0.671146035194397,NA,NA,NA,"2023-12-10 01:35:25.645286",FALSE,"Random split","DTA","Kinase" -"95",95,9215,0.394697278738022,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"ww_dta_benchmark","pha4090","[ww,dta,kinase,non_kinase]","kinase_dta_random_split.csv","COMPLETED","20006_3","12129 days, 6:05:33.071136","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_031.ckpt",31,0.394697278738022,0.846152603626251,0.872086346149445,NA,NA,NA,"2023-12-10 01:35:25.645286",FALSE,"Random split","DTA","Kinase" -"96",96,7849,0.486114531755447,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"ww_dta_benchmark","pha4090","[ww,dta,kinase,non_kinase]","non_kinase_enzyme_dta_random_split.csv","COMPLETED","20006_12","10255 days, 5:40:23.735046","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_12-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,0.486114531755447,0.839637398719788,0.865335881710052,NA,NA,NA,"2023-12-10 01:35:25.645286",FALSE,"Random split","DTA","Non kinase enzyme" +"95",95,9215,0.394697278738022,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"ww_dta_benchmark","pha4090","[ww,dta,kinase,non_kinase]","kinase_dta_random_split.csv","COMPLETED","20006_3","12129 days, 6:05:33.071136","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_031.ckpt",31,0.394697278738022,0.846152603626251,0.872086346149445,NA,NA,NA,"2023-12-10 01:35:25.645286",FALSE,"Random split","DTA","Kinase" +"96",96,7849,0.486114531755447,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"ww_dta_benchmark","pha4090","[ww,dta,kinase,non_kinase]","non_kinase_enzyme_dta_random_split.csv","COMPLETED","20006_12","10255 days, 5:40:23.735046","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_12-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,0.486114531755447,0.839637398719788,0.865335881710052,NA,NA,NA,"2023-12-10 01:35:25.645286",FALSE,"Random split","DTA","Non kinase enzyme" "97",97,11617,1.00610780715942,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"ww_dta_benchmark","pha4090","[ww,dta,kinase,non_kinase]","non_kinase_enzyme_dta_random_split.csv","COMPLETED","20006_9","10794 days, 13:05:33.119202","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_9-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_036.ckpt",36,1.00610780715942,0.75035959482193,0.692183911800385,NA,NA,NA,"2023-12-10 01:35:25.645286",FALSE,"Random split","DTA","Non kinase enzyme" "98",98,941,1.35574531555176,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"ww_dta_benchmark","pha4090","[ww,dta,kinase,non_kinase]","non_kinase_enzyme_dta_random_split.csv","COMPLETED","20006_10","12517 days, 22:44:35.349426","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_10-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_002.ckpt",2,1.35574531555176,0.709808051586151,0.602950394153595,NA,NA,NA,"2023-12-10 01:35:25.645286",FALSE,"Random split","DTA","Non kinase enzyme" "99",99,217092,0.434766590595245,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"ww_dta_benchmark","pha4090","[ww,dta,kinase,non_kinase]","kinase_dta_random_split.csv","COMPLETED","20006_4","22494 days, 15:32:37.701874","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_046.ckpt",46,0.434766590595245,0.837835311889648,0.856360077857971,NA,NA,NA,"2023-12-10 01:35:25.645286",FALSE,"Random split","DTA","Kinase" @@ -107,12 +107,12 @@ "106",106,7535,0.860954701900482,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugBAN",10,"ww_dta_benchmark","pha4090","[ww,dta,kinase,non_kinase]","non_kinase_enzyme_dta_random_split.csv","COMPLETED","20006_17","53665 days, 3:31:19.898071","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_17-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_023.ckpt",23,0.860954701900482,0.778919517993927,0.754963397979736,NA,NA,NA,"2023-12-10 01:35:25.645286",FALSE,"Random split","DTA","Non kinase enzyme" "107",107,57329,1.02015089988708,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression","MolTrans",10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","nuclear_receptor_dta_random_split.csv","COMPLETED","19725_41","6882.794011116028","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_41-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",NA,1.02015089988708,0.729194939136505,0.677391648292542,48,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Nuclear receptor" "108",108,1880,0.79571408033371,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression","DrugBAN",10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","ion_channel_dta_random_split.csv","COMPLETED","19725_8","11875.763790845873","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_8-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_032.ckpt",NA,0.79571408033371,0.766819417476654,0.738443195819855,32,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Ion channel" -"109",109,1763,0.427786082029343,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","nuclear_receptor_dta_random_split.csv","COMPLETED","19725_38","1642.6163251399994","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_38-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",NA,0.427786082029343,0.821015417575836,0.840011835098267,48,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Nuclear receptor" +"109",109,1763,0.427786082029343,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression",DeepConvDTI,10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","nuclear_receptor_dta_random_split.csv","COMPLETED","19725_38","1642.6163251399994","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_38-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",NA,0.427786082029343,0.821015417575836,0.840011835098267,48,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Nuclear receptor" "110",110,28664,0.439799547195435,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression","HyperAttentionDTI",10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","nuclear_receptor_dta_random_split.csv","COMPLETED","19725_39","2654.696152925492","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_39-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",NA,0.439799547195435,0.819497525691986,0.833250284194946,48,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Nuclear receptor" "111",111,1727,0.419688016176224,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression","MGraphDTA",10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","nuclear_receptor_dta_random_split.csv","COMPLETED","19725_37","6572.238943576813","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_37-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",NA,0.419688016176224,0.818250954151154,0.828784704208374,47,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Nuclear receptor" "112",112,251,1.14082849025726,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression","GraphDTA",10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","membrane_receptor_dta_random_split.csv","COMPLETED","19725_18","4461.621601343155","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_18-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_001.ckpt",NA,1.14082849025726,0.675297856330872,0.53952431678772,1,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Membrane receptor" "113",113,1763,1.07324743270874,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression","DrugBAN",10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","nuclear_receptor_dta_random_split.csv","COMPLETED","19725_44","8741.56399345398","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_44-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",NA,1.07324743270874,0.745057761669159,0.737791478633881,48,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Nuclear receptor" -"114",114,2792,0.355038493871689,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","ion_channel_dta_random_split.csv","COMPLETED","19725_2","2702.362168073654","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",NA,0.355038493871689,0.844380557537079,0.871227085590363,48,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Ion channel" +"114",114,2792,0.355038493871689,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression",DeepConvDTI,10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","ion_channel_dta_random_split.csv","COMPLETED","19725_2","2702.362168073654","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",NA,0.355038493871689,0.844380557537079,0.871227085590363,48,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Ion channel" "115",115,683,0.803060233592987,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression","GraphDTA",10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","ion_channel_dta_random_split.csv","COMPLETED","19725_0","3687.6656897068015","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_011.ckpt",NA,0.803060233592987,0.728774785995483,0.673090636730194,11,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Ion channel" "116",116,35801,0.393370002508163,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression","HyperAttentionDTI",10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","ion_channel_dta_random_split.csv","COMPLETED","19725_3","4160.332561969757","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_038.ckpt",NA,0.393370002508163,0.835590481758118,0.84965717792511,38,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Ion channel" "117",117,2165,0.379569947719574,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression","MGraphDTA",10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","ion_channel_dta_random_split.csv","COMPLETED","19725_1","10064.05414223671","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_037.ckpt",NA,0.379569947719574,0.839630663394928,0.870055377483368,37,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Ion channel" @@ -122,7 +122,7 @@ "121",121,2519,1.00814199447632,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression","DrugBAN",10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","membrane_receptor_dta_random_split.csv","COMPLETED","19725_26","17783.743548870087","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_26-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",NA,1.00814199447632,0.739789128303528,0.680801630020142,19,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Membrane receptor" "122",122,202499,0.700087666511536,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression","MolTrans",10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","membrane_receptor_dta_random_split.csv","COMPLETED","19725_23","23128.871053934097","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_23-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",NA,0.700087666511536,0.774910449981689,0.752652823925018,49,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Membrane receptor" "123",123,91124,0.480441212654114,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression","HyperAttentionDTI",10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","membrane_receptor_dta_random_split.csv","COMPLETED","19725_21","9200.0284845829","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_21-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_044.ckpt",NA,0.480441212654114,0.825028419494629,0.836547076702118,44,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Membrane receptor" -"124",124,4409,0.439224243164062,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","membrane_receptor_dta_random_split.csv","COMPLETED","19725_20","5071.740228176117","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_20-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_034.ckpt",NA,0.439224243164062,0.834790527820587,0.854794502258301,34,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Membrane receptor" +"124",124,4409,0.439224243164062,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression",DeepConvDTI,10,"ww_dta_benchmark","pha4090","[ww,dta,benchmark]","membrane_receptor_dta_random_split.csv","COMPLETED","19725_20","5071.740228176117","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_20-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_034.ckpt",NA,0.439224243164062,0.834790527820587,0.854794502258301,34,NA,NA,"2023-12-09 02:06:41.180833",FALSE,"Random split","DTA","Membrane receptor" "125",125,1082,0.719601511955261,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression","DeepDTA",10,"ww_dta_benchmark","pha4090","[ww,dta,deep_dta]","ion_channel_dta_random_split.csv","COMPLETED","","1138.4070119857788","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-08_03-05-10-195607_[ww,dta,deep_dta]/19475_0-callbacks.early_stopping.patience=10;data.data_dir=data.webserver_data_v1;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_018.ckpt",NA,NA,NA,NA,18,0.719601511955261,0.698530673980713,"2023-12-08 03:05:10.195607",FALSE,"Random split","DTA","Ion channel" "126",126,1763,0.941787242889404,NA,NA,NA,NA,NA,NA,NA,"data/webserver_data_v1","random","[0.8,0.1,0.1]","dta_metrics","regression","DeepDTA",10,"ww_dta_benchmark","pha4090","[ww,dta,deep_dta]","membrane_receptor_dta_random_split.csv","COMPLETED","","2017.308138370514","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-08_03-05-10-195607_[ww,dta,deep_dta]/19475_2-callbacks.early_stopping.patience=10;data.data_dir=data.webserver_data_v1;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",NA,NA,NA,NA,13,0.941787242889404,0.65049022436142,"2023-12-08 03:05:10.195607",FALSE,"Random split","DTA","Membrane receptor" "127",127,0,1.07929980754852,0.53959733247757,0.467170238494873,0.550299882888794,0.594082832336426,0.500778555870056,0.467170238494873,0.539185404777527,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","","","dti_metrics","binary","TransformerCPI2",NA,"others_dti_tests","pha4090","[tcpi2,others,dti]","others_dti_unseen_target.csv","COMPLETED","22221_2","56 days, 8:23:32.759399","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-12_23-32-09-379421_[ww,dti,reduced_all,tfcpi2_lr1e5]/20500-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=transformer_cpi_2;task=binary;trainer.max_epochs=50/checkpoints/epoch_022.ckpt",22,NA,NA,NA,NA,NA,NA,"",TRUE,"Unseen target","DTI","Others" @@ -224,7 +224,7 @@ "223",223,0,2.11361169815063,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","DrugBAN",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests]","ion_channel_dta_unseen_target.csv","COMPLETED","21974_15","25 days, 0:56:22.642365","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_8-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_032.ckpt",32,2.11361169815063,0.603798389434814,0.429043084383011,NA,NA,NA,"06:41.2",FALSE,"Unseen target","DTA","Ion channel" "224",224,0,2.12133932113647,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","DeepDTA",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests]","ion_channel_dta_unseen_target.csv","COMPLETED","21974_13","6 days, 1:43:54.459686","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-08_03-05-10-195607_[ww,dta,deep_dta]/19475_0-callbacks.early_stopping.patience=10;data.data_dir=data.webserver_data_v1;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_018.ckpt",18,2.12133932113647,0.526593744754791,0.174377858638763,NA,2.12133932113647,0.174377858638763,"05:10.2",FALSE,"Unseen target","DTA","Ion channel" "225",225,0,2.55178642272949,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests]","ion_channel_dta_unseen_target.csv","COMPLETED","21974_12","15 days, 23:11:26.343384","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-15_17-27-10-549693_[ww,dta,ion,tcpi]/20874-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,2.55178642272949,0.552382528781891,0.152084767818451,NA,NA,NA,"",FALSE,"Unseen target","DTA","Ion channel" -"226",226,0,2.8485209941864,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests]","ion_channel_dta_unseen_target.csv","COMPLETED","21974_10","7 days, 18:04:36.113892","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,2.8485209941864,0.543162405490875,0.268954485654831,NA,NA,NA,"06:41.2",FALSE,"Unseen target","DTA","Ion channel" +"226",226,0,2.8485209941864,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression",DeepConvDTI,10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests]","ion_channel_dta_unseen_target.csv","COMPLETED","21974_10","7 days, 18:04:36.113892","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,2.8485209941864,0.543162405490875,0.268954485654831,NA,NA,NA,"06:41.2",FALSE,"Unseen target","DTA","Ion channel" "227",227,0,0.328134059906006,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","MGraphDTA",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests]","ion_channel_dta_seen_target.csv","COMPLETED","21974_9","18 days, 2:34:51.075897","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_037.ckpt",37,0.328134059906006,0.816116154193878,0.836313724517822,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Ion channel" "228",228,0,0.687778353691101,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","GraphDTA",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests]","ion_channel_dta_seen_target.csv","COMPLETED","21974_8","16 days, 3:49:28.615723","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_011.ckpt",11,0.687778353691101,0.592976450920105,0.675727367401123,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Ion channel" "229",229,0,0.35160619020462,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","HyperAttentionDTI",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests]","ion_channel_dta_seen_target.csv","COMPLETED","21974_7","7 days, 2:21:15.876617","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_038.ckpt",38,0.35160619020462,0.761149287223816,0.843649566173553,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Ion channel" @@ -232,20 +232,20 @@ "231",231,0,0.855427205562592,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","DrugBAN",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests]","ion_channel_dta_seen_target.csv","COMPLETED","21974_5","30 days, 3:18:49.833984","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_8-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_032.ckpt",32,0.855427205562592,0.725668013095856,0.723842144012451,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Ion channel" "232",232,0,0.622962951660156,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","DeepDTA",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests]","ion_channel_dta_seen_target.csv","COMPLETED","21974_3","5 days, 19:33:05.662079","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-08_03-05-10-195607_[ww,dta,deep_dta]/19475_0-callbacks.early_stopping.patience=10;data.data_dir=data.webserver_data_v1;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_018.ckpt",18,0.622962951660156,0.707737982273102,0.676625847816467,NA,0.622962951660156,0.676625847816467,"05:10.2",FALSE,"Seen target","DTA","Ion channel" "233",233,0,1.1119396686554,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests]","ion_channel_dta_seen_target.csv","COMPLETED","21974_2","17 days, 3:54:10.950623","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-15_17-27-10-549693_[ww,dta,ion,tcpi]/20874-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,1.1119396686554,0.630161881446838,0.605270683765411,NA,NA,NA,"",FALSE,"Seen target","DTA","Ion channel" -"234",234,0,0.326510906219482,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests]","ion_channel_dta_seen_target.csv","COMPLETED","21974_0","9 days, 1:54:14.850769","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,0.326510906219482,0.814367234706879,0.881584584712982,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Ion channel" +"234",234,0,0.326510906219482,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression",DeepConvDTI,10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests]","ion_channel_dta_seen_target.csv","COMPLETED","21974_0","9 days, 1:54:14.850769","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,0.326510906219482,0.814367234706879,0.881584584712982,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Ion channel" "235",235,0,1.6101998090744,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","MGraphDTA",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_unseen_target.csv","COMPLETED","21953_19","15 days, 9:41:39.712372","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_37-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,1.61019992828369,0.728328049182892,0.570933163166046,NA,NA,NA,"06:41.2",FALSE,"Unseen target","DTA","Nuclear receptor" "236",236,0,3.13798713684082,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","MolTrans",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_unseen_target.csv","COMPLETED","21953_18","11 days, 12:27:57.591705","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_41-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,3.13798713684082,0.602822244167328,0.333555340766907,NA,NA,NA,"06:41.2",FALSE,"Unseen target","DTA","Nuclear receptor" "237",237,0,2.12297511100769,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","DrugBAN",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_unseen_target.csv","COMPLETED","21953_17","24 days, 1:37:57.946472","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_44-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,2.12297511100769,0.659152865409851,0.510751903057098,NA,NA,NA,"06:41.2",FALSE,"Unseen target","DTA","Nuclear receptor" "238",238,0,1.23530900478363,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","HyperAttentionDTI",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_unseen_target.csv","COMPLETED","21953_16","7 days, 14:39:37.798462","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_39-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,1.23530900478363,0.690021395683289,0.638464689254761,NA,NA,NA,"06:41.2",FALSE,"Unseen target","DTA","Nuclear receptor" "239",239,0,1.72097027301788,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_unseen_target.csv","COMPLETED","21953_14","15 days, 11:24:08.025513","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-27-30-784796_[ww,dta,membrane,nuclear,ion,enzyme,tcpi]/20793_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_036.ckpt",36,1.72097015380859,0.604715168476105,0.510619699954987,NA,NA,NA,"27:30.8",FALSE,"Unseen target","DTA","Nuclear receptor" -"240",240,0,4.28312540054321,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_unseen_target.csv","COMPLETED","21953_13","8 days, 6:57:07.960968","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_38-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,4.28312540054321,0.686377644538879,0.562269330024719,NA,NA,NA,"06:41.2",FALSE,"Unseen target","DTA","Nuclear receptor" +"240",240,0,4.28312540054321,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression",DeepConvDTI,10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_unseen_target.csv","COMPLETED","21953_13","8 days, 6:57:07.960968","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_38-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,4.28312540054321,0.686377644538879,0.562269330024719,NA,NA,NA,"06:41.2",FALSE,"Unseen target","DTA","Nuclear receptor" "241",241,0,1.56896102428436,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_unseen_target.csv","COMPLETED","21953_11","5 days, 8:31:36.226501","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_17-02-58-040934_[ww,dta,nuclear,deepdta]/20773-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_030.ckpt",30,1.56896102428436,0.631252646446228,0.457812309265137,NA,NA,NA,"02:58.0",FALSE,"Unseen target","DTA","Nuclear receptor" "242",242,0,0.390406340360641,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","MGraphDTA",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_seen_target.csv","COMPLETED","21953_9","17 days, 21:48:18.928070","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_37-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,0.390406340360641,0.815427482128143,0.821824014186859,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Nuclear receptor" "243",243,0,1.05080556869507,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","MolTrans",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_seen_target.csv","COMPLETED","21953_8","15 days, 11:08:04.469604","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_41-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,1.05080556869507,0.74604469537735,0.661359548568726,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Nuclear receptor" "244",244,0,1.12223136425018,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","DrugBAN",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_seen_target.csv","COMPLETED","21953_7","26 days, 6:05:55.442047","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_44-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,1.12223136425018,0.766422152519226,0.705884754657745,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Nuclear receptor" "245",245,0,0.430210202932358,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","HyperAttentionDTI",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_seen_target.csv","COMPLETED","21953_6","6 days, 23:54:22.458801","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_39-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,0.430210202932358,0.809682011604309,0.823446571826935,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Nuclear receptor" "246",246,0,0.771939039230347,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_seen_target.csv","COMPLETED","21953_4","15 days, 14:38:45.228882","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-27-30-784796_[ww,dta,membrane,nuclear,ion,enzyme,tcpi]/20793_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_036.ckpt",36,0.771939039230347,0.713423609733582,0.658122658729553,NA,NA,NA,"27:30.8",FALSE,"Seen target","DTA","Nuclear receptor" -"247",247,0,0.403362095355987,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_seen_target.csv","COMPLETED","21953_3","7 days, 18:37:53.840332","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_38-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,0.403362095355987,0.822529911994934,0.829117178916931,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Nuclear receptor" +"247",247,0,0.403362095355987,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression",DeepConvDTI,10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_seen_target.csv","COMPLETED","21953_3","7 days, 18:37:53.840332","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_38-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,0.403362095355987,0.822529911994934,0.829117178916931,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Nuclear receptor" "248",248,0,0.800316572189331,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_seen_target.csv","COMPLETED","21953_1","5 days, 14:47:10.490112","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_17-02-58-040934_[ww,dta,nuclear,deepdta]/20773-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_030.ckpt",30,0.800316572189331,0.687755227088928,0.644069314002991,NA,NA,NA,"02:58.0",FALSE,"Seen target","DTA","Nuclear receptor" "249",249,0,1.07468461990356,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","GraphDTA",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_seen_target.csv","COMPLETED","21953_0","14 days, 8:43:58.648224","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_36-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,1.07468461990356,0.577816367149353,0.386782914400101,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Nuclear receptor" "250",250,0,2.23516273498535,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","GraphDTA",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests]","nuclear_receptor_dta_unseen_target.csv","COMPLETED","21933_12","12 days, 18:54:43.992004","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_36-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,2.23516273498535,0.427249759435654,0.0638774335384368,NA,NA,NA,"06:41.2",FALSE,"Unseen target","DTA","Nuclear receptor" @@ -254,7 +254,7 @@ "253",253,0,1.47713673114777,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","MolTrans",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests]","membrane_receptor_dta_unseen_target.csv","COMPLETED","21913_17","16 days, 21:55:11.842346","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_23-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,1.47713673114777,0.520673990249634,0.140270218253136,NA,NA,NA,"06:41.2",FALSE,"Unseen target","DTA","Membrane receptor" "254",254,0,2.20359945297241,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests]","membrane_receptor_dta_unseen_target.csv","COMPLETED","21913_16","21 days, 13:43:57.570190","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-27-30-784796_[ww,dta,membrane,nuclear,ion,enzyme,tcpi]/20793_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,2.20359945297241,0.548608779907227,0.0364471487700939,NA,NA,NA,"27:30.8",FALSE,"Unseen target","DTA","Membrane receptor" "255",255,0,1.57756400108337,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","HyperAttentionDTI",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests]","membrane_receptor_dta_unseen_target.csv","COMPLETED","21913_15","10 days, 7:31:58.899536","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_21-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_044.ckpt",44,1.57756400108337,0.543457448482513,0.285363346338272,NA,NA,NA,"06:41.2",FALSE,"Unseen target","DTA","Membrane receptor" -"256",256,0,2.40879702568054,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests]","membrane_receptor_dta_unseen_target.csv","COMPLETED","21913_13","9 days, 3:19:15.459595","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_20-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_034.ckpt",34,2.40879702568054,0.628274202346802,0.312244832515716,NA,NA,NA,"06:41.2",FALSE,"Unseen target","DTA","Membrane receptor" +"256",256,0,2.40879702568054,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression",DeepConvDTI,10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests]","membrane_receptor_dta_unseen_target.csv","COMPLETED","21913_13","9 days, 3:19:15.459595","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_20-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_034.ckpt",34,2.40879702568054,0.628274202346802,0.312244832515716,NA,NA,NA,"06:41.2",FALSE,"Unseen target","DTA","Membrane receptor" "257",257,0,1.30653548240662,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","GraphDTA",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests]","membrane_receptor_dta_unseen_target.csv","COMPLETED","21913_12","18 days, 9:37:08.748322","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_18-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_001.ckpt",1,1.30653548240662,0.58903443813324,0.414106100797653,NA,NA,NA,"06:41.2",FALSE,"Unseen target","DTA","Membrane receptor" "258",258,0,1.55819118022919,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","DrugBAN",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests]","membrane_receptor_dta_unseen_target.csv","COMPLETED","21913_11","34 days, 4:48:27.442474","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_26-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",19,1.55819118022919,0.613885045051575,0.358205914497375,NA,NA,NA,"06:41.2",FALSE,"Unseen target","DTA","Membrane receptor" "259",259,0,0.238015532493591,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","MGraphDTA",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests]","membrane_receptor_dta_seen_target.csv","COMPLETED","21913_9","25 days, 0:06:12.642517","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_19-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_040.ckpt",40,0.238015532493591,0.864690005779266,0.919417798519134,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Membrane receptor" @@ -262,10 +262,10 @@ "261",261,0,0.44439023733139,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","MolTrans",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests]","membrane_receptor_dta_seen_target.csv","COMPLETED","21913_7","18 days, 20:38:36.680145","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_23-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,0.44439023733139,0.738391757011414,0.848988890647888,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Membrane receptor" "262",262,0,0.621323108673096,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests]","membrane_receptor_dta_seen_target.csv","COMPLETED","21913_6","25 days, 12:19:31.815491","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-27-30-784796_[ww,dta,membrane,nuclear,ion,enzyme,tcpi]/20793_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,0.621323108673096,0.690607190132141,0.776130616664886,NA,NA,NA,"27:30.8",FALSE,"Seen target","DTA","Membrane receptor" "263",263,0,0.281254380941391,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","HyperAttentionDTI",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests]","membrane_receptor_dta_seen_target.csv","COMPLETED","21913_5","9 days, 7:01:16.327515","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_21-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_044.ckpt",44,0.281254380941391,0.790844202041626,0.904261648654938,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Membrane receptor" -"264",264,0,0.248201251029968,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests]","membrane_receptor_dta_seen_target.csv","COMPLETED","21913_3","10 days, 4:13:58.421631","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_20-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_034.ckpt",34,0.248201251029968,0.866755604743958,0.93098258972168,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Membrane receptor" +"264",264,0,0.248201251029968,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression",DeepConvDTI,10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests]","membrane_receptor_dta_seen_target.csv","COMPLETED","21913_3","10 days, 4:13:58.421631","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_20-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_034.ckpt",34,0.248201251029968,0.866755604743958,0.93098258972168,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Membrane receptor" "265",265,0,0.87337863445282,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","GraphDTA",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests]","membrane_receptor_dta_seen_target.csv","COMPLETED","21913_2","21 days, 2:11:53.019562","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_18-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_001.ckpt",1,0.87337863445282,0.679857313632965,0.687281489372253,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Membrane receptor" "266",266,0,0.808104574680328,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.8,0.1,0.1]","dta_metrics","regression","DrugBAN",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests]","membrane_receptor_dta_seen_target.csv","COMPLETED","21913_1","35 days, 16:59:13.397369","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-09_02-06-41-180833_[ww,dta,benchmark]/19725_26-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",19,0.808104574680328,0.771112680435181,0.783977329730988,NA,NA,NA,"06:41.2",FALSE,"Seen target","DTA","Membrane receptor" -"267",267,0,2.83492088317871,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests]","non_kinase_enzyme_dta_unseen_target.csv","COMPLETED","21893_19","8 days, 20:24:19.416962","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_12-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,2.83492088317871,0.707378208637238,0.450863003730774,NA,NA,NA,"35:25.6",FALSE,"Unseen target","DTA","Non kinase enzyme" +"267",267,0,2.83492088317871,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests]","non_kinase_enzyme_dta_unseen_target.csv","COMPLETED","21893_19","8 days, 20:24:19.416962","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_12-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,2.83492088317871,0.707378208637238,0.450863003730774,NA,NA,NA,"35:25.6",FALSE,"Unseen target","DTA","Non kinase enzyme" "268",268,0,2.10311269760132,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MolTrans",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests]","non_kinase_enzyme_dta_unseen_target.csv","COMPLETED","21893_18","15 days, 4:25:35.195160","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_15-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,2.10311269760132,0.590723216533661,0.550939440727234,NA,NA,NA,"35:25.6",FALSE,"Unseen target","DTA","Non kinase enzyme" "269",269,0,2.03067636489868,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests]","non_kinase_enzyme_dta_unseen_target.csv","COMPLETED","21893_17","8 days, 14:40:28.225708","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_13-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,2.03067636489868,0.638847410678864,0.541923820972443,NA,NA,NA,"35:25.6",FALSE,"Unseen target","DTA","Non kinase enzyme" "270",270,0,1.9824538230896,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugBAN",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests]","non_kinase_enzyme_dta_unseen_target.csv","COMPLETED","21893_16","31 days, 14:47:53.295593","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_17-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_023.ckpt",23,1.9824538230896,0.684428989887238,0.59658682346344,NA,NA,NA,"35:25.6",FALSE,"Unseen target","DTA","Non kinase enzyme" @@ -273,7 +273,7 @@ "272",272,0,2.96692037582397,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests]","non_kinase_enzyme_dta_unseen_target.csv","COMPLETED","21893_14","18 days, 3:49:44.188843","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_10-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_002.ckpt",2,2.9669201374054,0.606665015220642,0.0932388305664062,NA,NA,NA,"35:25.6",FALSE,"Unseen target","DTA","Non kinase enzyme" "273",273,0,2.29208016395569,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests]","non_kinase_enzyme_dta_unseen_target.csv","COMPLETED","21893_11","7 days, 11:56:37.940826","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_9-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_036.ckpt",36,2.29208016395569,0.671901106834412,0.433951586484909,NA,NA,NA,"35:25.6",FALSE,"Unseen target","DTA","Non kinase enzyme" "274",274,0,2.40353560447693,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MGraphDTA",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests]","non_kinase_enzyme_dta_unseen_target.csv","COMPLETED","21893_10","19 days, 23:57:11.661987","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_11-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,2.40353560447693,0.684674084186554,0.4325290620327,NA,NA,NA,"35:25.6",FALSE,"Unseen target","DTA","Non kinase enzyme" -"275",275,0,0.442329257726669,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests]","non_kinase_enzyme_dta_seen_target.csv","COMPLETED","21893_9","9 days, 16:20:44.517517","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_12-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,0.442329257726669,0.822714924812317,0.823623299598694,NA,NA,NA,"35:25.6",FALSE,"Seen target","DTA","Non kinase enzyme" +"275",275,0,0.442329257726669,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests]","non_kinase_enzyme_dta_seen_target.csv","COMPLETED","21893_9","9 days, 16:20:44.517517","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_12-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,0.442329257726669,0.822714924812317,0.823623299598694,NA,NA,NA,"35:25.6",FALSE,"Seen target","DTA","Non kinase enzyme" "276",276,0,0.767245233058929,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MolTrans",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests]","non_kinase_enzyme_dta_seen_target.csv","COMPLETED","21893_8","19 days, 19:16:14.583435","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_15-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,0.767245233058929,0.742818653583527,0.718623578548431,NA,NA,NA,"35:25.6",FALSE,"Seen target","DTA","Non kinase enzyme" "277",277,0,0.486934989690781,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests]","non_kinase_enzyme_dta_seen_target.csv","COMPLETED","21893_7","9 days, 1:46:13.072815","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_13-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,0.486934989690781,0.799448192119598,0.817738771438599,NA,NA,NA,"35:25.6",FALSE,"Seen target","DTA","Non kinase enzyme" "278",278,0,1.06902182102203,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugBAN",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests]","non_kinase_enzyme_dta_seen_target.csv","COMPLETED","21893_6","34 days, 0:45:42.249298","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_17-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_023.ckpt",23,1.06902182102203,0.736786127090454,0.675650596618652,NA,NA,NA,"35:25.6",FALSE,"Seen target","DTA","Non kinase enzyme" @@ -288,7 +288,7 @@ "287",287,7207,1.73809659481049,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugVQA-Seq",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests,all]","nuclear_receptor_dta_unseen_target.csv","COMPLETED","21873_15","4 days, 20:42:35.364990","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_17-20-53-605976_[ww,dta,reduced_all,drugvqa]/20778-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_vqa;task=regression;trainer.max_epochs=50/checkpoints/epoch_016.ckpt",16,1.72860980033875,0.728063345,0.375012934207916,NA,NA,NA,"20:53.6",TRUE,"Unseen target","DTA","Nuclear receptor" "288",288,0,0.966800510883331,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests,all]","nuclear_receptor_dta_unseen_target.csv","COMPLETED","21873_14","8 days, 3:29:49.899445","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,0.966800510883331,0.711691677570343,0.724161207675934,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Nuclear receptor" "289",289,0,1.68188583850861,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MGraphDTA",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests,all]","nuclear_receptor_dta_unseen_target.csv","COMPLETED","21873_13","15 days, 13:25:31.507874","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,1.68188583850861,0.690390527248383,0.524811148643494,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Nuclear receptor" -"290",290,0,1.15089631080627,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests,all]","nuclear_receptor_dta_unseen_target.csv","COMPLETED","21873_12","7 days, 11:45:04.030609","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,1.15089631080627,0.708553671836853,0.655498325824738,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Nuclear receptor" +"290",290,0,1.15089631080627,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests,all]","nuclear_receptor_dta_unseen_target.csv","COMPLETED","21873_12","7 days, 11:45:04.030609","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,1.15089631080627,0.708553671836853,0.655498325824738,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Nuclear receptor" "291",291,0,2.26770520210266,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests,all]","nuclear_receptor_dta_unseen_target.csv","COMPLETED","21873_10","13 days, 23:24:56.598816","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-37-013558_[ww,dta,reduced_all,tcpi]/20791-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,2.26770520210266,0.578213751316071,0.209381699562073,NA,NA,NA,"",TRUE,"Unseen target","DTA","Nuclear receptor" "292",292,0,0.993005990982056,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugBAN",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests,all]","nuclear_receptor_dta_seen_target.csv","COMPLETED","21873_9","26 days, 18:42:44.826965","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_023.ckpt",23,0.993005990982056,0.683186888694763,0.567956805229187,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Nuclear receptor" "293",293,0,1.19436347484589,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests,all]","nuclear_receptor_dta_seen_target.csv","COMPLETED","21873_8","14 days, 15:43:09.051819","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_002.ckpt",2,1.19436347484589,0.61161732673645,0.35556373000145,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Nuclear receptor" @@ -296,12 +296,12 @@ "295",295,0,1.12419784069061,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests,all]","nuclear_receptor_dta_seen_target.csv","COMPLETED","21873_6","5 days, 9:17:37.571411","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,1.12419784069061,0.632546007633209,0.495479762554169,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Nuclear receptor" "296",296,0,0.878679990768433,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests,all]","nuclear_receptor_dta_seen_target.csv","COMPLETED","21873_4","6 days, 16:17:34.756165","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,0.878679990768433,0.683831691741943,0.611989140510559,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Nuclear receptor" "297",297,0,1.0494669675827,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MGraphDTA",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests,all]","nuclear_receptor_dta_seen_target.csv","COMPLETED","21873_3","17 days, 16:53:23.414154","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,1.0494669675827,0.64419162273407,0.536323308944702,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Nuclear receptor" -"298",298,0,1.02209377288818,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests,all]","nuclear_receptor_dta_seen_target.csv","COMPLETED","21873_2","7 days, 19:47:47.417908","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,1.02209377288818,0.652828633785248,0.57656055688858,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Nuclear receptor" +"298",298,0,1.02209377288818,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests,all]","nuclear_receptor_dta_seen_target.csv","COMPLETED","21873_2","7 days, 19:47:47.417908","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,1.02209377288818,0.652828633785248,0.57656055688858,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Nuclear receptor" "299",299,0,1.71378970146179,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"nuclear_receptor_dta_tests","pha4090","[nuclear_receptor_dta_tests,all]","nuclear_receptor_dta_seen_target.csv","COMPLETED","21873_0","15 days, 8:00:20.056915","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-37-013558_[ww,dta,reduced_all,tcpi]/20791-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,1.71378970146179,0.586364388465881,0.309052467346191,NA,NA,NA,"",TRUE,"Seen target","DTA","Nuclear receptor" "300",300,0,1.31441605091095,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"kinase_dta_tests","pha4090","[kinase_dta_tests]","kinase_dta_unseen_target.csv","COMPLETED","21843_19","18 days, 8:19:41.346130","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_001.ckpt",1,1.31441605091095,0.625923871994019,0.0307472702115774,NA,NA,NA,"35:25.6",FALSE,"Unseen target","DTA","Kinase" "301",301,0,1.13786911964417,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"kinase_dta_tests","pha4090","[kinase_dta_tests]","kinase_dta_unseen_target.csv","COMPLETED","21843_18","24 days, 18:36:52.886810","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_16-22-05-781570_[ww,dta,kinase,tcpi]/20761-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_036.ckpt",36,1.13786911964417,0.584985911846161,0.407046586275101,NA,NA,NA,"22:05.8",FALSE,"Unseen target","DTA","Kinase" "302",302,0,1.25710141658783,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"kinase_dta_tests","pha4090","[kinase_dta_tests]","kinase_dta_unseen_target.csv","COMPLETED","21843_17","7 days, 1:52:12.469940","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_038.ckpt",38,1.25710141658783,0.645982623100281,0.286718755960464,NA,NA,NA,"35:25.6",FALSE,"Unseen target","DTA","Kinase" -"303",303,0,0.971215069293976,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"kinase_dta_tests","pha4090","[kinase_dta_tests]","kinase_dta_unseen_target.csv","COMPLETED","21843_16","9 days, 10:25:39.830017","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_031.ckpt",31,0.971215069293976,0.655846953392029,0.612322330474854,NA,NA,NA,"35:25.6",FALSE,"Unseen target","DTA","Kinase" +"303",303,0,0.971215069293976,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"kinase_dta_tests","pha4090","[kinase_dta_tests]","kinase_dta_unseen_target.csv","COMPLETED","21843_16","9 days, 10:25:39.830017","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_031.ckpt",31,0.971215069293976,0.655846953392029,0.612322330474854,NA,NA,NA,"35:25.6",FALSE,"Unseen target","DTA","Kinase" "304",304,0,1.3056263923645,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MolTrans",10,"kinase_dta_tests","pha4090","[kinase_dta_tests]","kinase_dta_unseen_target.csv","COMPLETED","21843_14","17 days, 8:02:02.435760","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,1.3056263923645,0.563181579113007,0.315560638904571,NA,NA,NA,"35:25.6",FALSE,"Unseen target","DTA","Kinase" "305",305,0,1.06741762161255,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MGraphDTA",10,"kinase_dta_tests","pha4090","[kinase_dta_tests]","kinase_dta_unseen_target.csv","COMPLETED","21843_13","23 days, 7:22:34.765320","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,1.06741762161255,0.620704174041748,0.45374321937561,NA,NA,NA,"35:25.6",FALSE,"Unseen target","DTA","Kinase" "306",306,0,1.38759529590607,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugBAN",10,"kinase_dta_tests","pha4090","[kinase_dta_tests]","kinase_dta_unseen_target.csv","COMPLETED","21843_11","33 days, 17:12:18.480377","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_8-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,1.38759529590607,0.565656661987305,0.28531351685524,NA,NA,NA,"35:25.6",FALSE,"Unseen target","DTA","Kinase" @@ -309,7 +309,7 @@ "308",308,0,1.23916172981262,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"kinase_dta_tests","pha4090","[kinase_dta_tests]","kinase_dta_seen_target.csv","COMPLETED","21843_9","19 days, 20:38:23.208160","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_001.ckpt",1,1.23916172981262,0.613345921039581,0.353319525718689,NA,NA,NA,"35:25.6",FALSE,"Seen target","DTA","Kinase" "309",309,0,0.987232685089111,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"kinase_dta_tests","pha4090","[kinase_dta_tests]","kinase_dta_seen_target.csv","COMPLETED","21843_8","21 days, 17:38:12.125702","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_16-22-05-781570_[ww,dta,kinase,tcpi]/20761-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_036.ckpt",36,0.987232685089111,0.697525918483734,0.544250071048737,NA,NA,NA,"22:05.8",FALSE,"Seen target","DTA","Kinase" "310",310,0,0.910614490509033,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"kinase_dta_tests","pha4090","[kinase_dta_tests]","kinase_dta_seen_target.csv","COMPLETED","21843_7","7 days, 14:55:02.153778","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_038.ckpt",38,0.910614490509033,0.720461964607239,0.592996060848236,NA,NA,NA,"35:25.6",FALSE,"Seen target","DTA","Kinase" -"311",311,0,0.37251016497612,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"kinase_dta_tests","pha4090","[kinase_dta_tests]","kinase_dta_seen_target.csv","COMPLETED","21843_6","9 days, 7:20:47.978210","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_031.ckpt",31,0.37251016497612,0.847524344921112,0.854508757591248,NA,NA,NA,"35:25.6",FALSE,"Seen target","DTA","Kinase" +"311",311,0,0.37251016497612,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"kinase_dta_tests","pha4090","[kinase_dta_tests]","kinase_dta_seen_target.csv","COMPLETED","21843_6","9 days, 7:20:47.978210","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_031.ckpt",31,0.37251016497612,0.847524344921112,0.854508757591248,NA,NA,NA,"35:25.6",FALSE,"Seen target","DTA","Kinase" "312",312,0,0.635822176933289,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MolTrans",10,"kinase_dta_tests","pha4090","[kinase_dta_tests]","kinase_dta_seen_target.csv","COMPLETED","21843_4","17 days, 21:18:55.128021","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.635822176933289,0.762262761592865,0.737881481647491,NA,NA,NA,"35:25.6",FALSE,"Seen target","DTA","Kinase" "313",313,0,0.376645267009735,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MGraphDTA",10,"kinase_dta_tests","pha4090","[kinase_dta_tests]","kinase_dta_seen_target.csv","COMPLETED","21843_3","22 days, 16:26:55.017700","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.376645267009735,0.84879994392395,0.863338947296143,NA,NA,NA,"35:25.6",FALSE,"Seen target","DTA","Kinase" "314",314,0,0.975295841693878,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugBAN",10,"kinase_dta_tests","pha4090","[kinase_dta_tests]","kinase_dta_seen_target.csv","COMPLETED","21843_1","34 days, 9:12:16.859894","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-35-25-645286_[ww,dta,kinase,non_kinase]/20006_8-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,0.975295841693878,0.74087530374527,0.645724892616272,NA,NA,NA,"35:25.6",FALSE,"Seen target","DTA","Kinase" @@ -318,7 +318,7 @@ "317",317,0,1.15287578105927,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MGraphDTA",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests,all]","membrane_receptor_dta_unseen_target.csv","COMPLETED","21826_18","23 days, 1:55:17.967224","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,1.15287578105927,0.651251435279846,0.515508532524109,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Membrane receptor" "318",318,0,1.22368335723877,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests,all]","membrane_receptor_dta_unseen_target.csv","COMPLETED","21826_17","10 days, 4:42:55.936890","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,1.22368335723877,0.59739363193512,0.423177540302277,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Membrane receptor" "319",319,0,2.56332850456238,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests,all]","membrane_receptor_dta_unseen_target.csv","COMPLETED","21826_15","20 days, 14:22:35.802155","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-37-013558_[ww,dta,reduced_all,tcpi]/20791-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,2.56332850456238,0.515907347202301,0.0496333763003349,NA,NA,NA,"",TRUE,"Unseen target","DTA","Membrane receptor" -"320",320,0,1.06750071048737,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests,all]","membrane_receptor_dta_unseen_target.csv","COMPLETED","21826_14","9 days, 0:58:57.425995","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,1.06750071048737,0.681289851665497,0.566373407840729,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Membrane receptor" +"320",320,0,1.06750071048737,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests,all]","membrane_receptor_dta_unseen_target.csv","COMPLETED","21826_14","9 days, 0:58:57.425995","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,1.06750071048737,0.681289851665497,0.566373407840729,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Membrane receptor" "321",321,0,1.52705955505371,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests,all]","membrane_receptor_dta_unseen_target.csv","COMPLETED","21826_12","7 days, 2:14:12.683258","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,1.52705955505371,0.577364921569824,0.295008838176727,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Membrane receptor" "322",322,0,1.50783824920654,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests,all]","membrane_receptor_dta_unseen_target.csv","COMPLETED","21826_11","18 days, 12:14:36.441193","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_002.ckpt",2,1.50783824920654,0.499403655529022,0.203946515917778,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Membrane receptor" "323",323,0,1.41147124767303,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MolTrans",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests,all]","membrane_receptor_dta_unseen_target.csv","COMPLETED","21826_10","15 days, 6:02:41.210632","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_046.ckpt",46,1.41147124767303,0.558807253837585,0.324792236089706,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Membrane receptor" @@ -326,11 +326,11 @@ "325",325,0,0.297047942876816,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MGraphDTA",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests,all]","membrane_receptor_dta_seen_target.csv","COMPLETED","21826_8","24 days, 21:59:49.274597","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.297047942876816,0.863255321979523,0.900610148906708,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Membrane receptor" "326",326,0,0.308908224105835,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests,all]","membrane_receptor_dta_seen_target.csv","COMPLETED","21826_7","9 days, 7:03:59.865875","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,0.308908224105835,0.803771674633026,0.899463951587677,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Membrane receptor" "327",327,0,0.897871971130371,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests,all]","membrane_receptor_dta_seen_target.csv","COMPLETED","21826_5","29 days, 11:56:14.539948","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-37-013558_[ww,dta,reduced_all,tcpi]/20791-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,0.897871971130371,0.620137095451355,0.69123238325119,NA,NA,NA,"",TRUE,"Seen target","DTA","Membrane receptor" -"328",328,0,0.253581643104553,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests,all]","membrane_receptor_dta_seen_target.csv","COMPLETED","21826_4","10 days, 6:11:01.734009","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.253581643104553,0.88226056098938,0.908470630645752,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Membrane receptor" +"328",328,0,0.253581643104553,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests,all]","membrane_receptor_dta_seen_target.csv","COMPLETED","21826_4","10 days, 6:11:01.734009","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.253581643104553,0.88226056098938,0.908470630645752,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Membrane receptor" "329",329,0,0.532843172550201,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests,all]","membrane_receptor_dta_seen_target.csv","COMPLETED","21826_2","7 days, 8:58:29.733582","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,0.532843172550201,0.772002875804901,0.820372700691223,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Membrane receptor" "330",330,0,0.812980592250824,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests,all]","membrane_receptor_dta_seen_target.csv","COMPLETED","21826_1","20 days, 9:42:26.411133","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_002.ckpt",2,0.812980592250824,0.712359607219696,0.702431321144104,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Membrane receptor" "331",331,0,0.509930372238159,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MolTrans",10,"membrane_receptor_dta_tests","pha4090","[membrane_receptor_dta_tests,all]","membrane_receptor_dta_seen_target.csv","COMPLETED","21826_0","17 days, 1:30:54.382324","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_046.ckpt",46,0.509930372238159,0.733854591846466,0.841982543468475,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Membrane receptor" -"332",332,0,1.60318863391876,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"others_dta_tests","pha4090","[others_dta_tests]","others_dta_unseen_target.csv","COMPLETED","21806_19","9 days, 5:15:29.292297","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-46-04-851528_[ww,dta,others]/20009_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_025.ckpt",25,1.60318863391876,0.637106657028198,0.472938150167465,NA,NA,NA,"46:04.9",FALSE,"Unseen target","DTA","Others" +"332",332,0,1.60318863391876,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"others_dta_tests","pha4090","[others_dta_tests]","others_dta_unseen_target.csv","COMPLETED","21806_19","9 days, 5:15:29.292297","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-46-04-851528_[ww,dta,others]/20009_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_025.ckpt",25,1.60318863391876,0.637106657028198,0.472938150167465,NA,NA,NA,"46:04.9",FALSE,"Unseen target","DTA","Others" "333",333,0,1.10824692249298,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugBAN",10,"others_dta_tests","pha4090","[others_dta_tests]","others_dta_unseen_target.csv","COMPLETED","21806_18","31 days, 8:40:13.806152","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-46-04-851528_[ww,dta,others]/20009_8-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",19,1.10824692249298,0.620411455631256,0.410539001226425,NA,NA,NA,"46:04.9",FALSE,"Unseen target","DTA","Others" "334",334,0,0.989144682884216,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MolTrans",10,"others_dta_tests","pha4090","[others_dta_tests]","others_dta_unseen_target.csv","COMPLETED","21806_16","15 days, 2:33:27.813263","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-46-04-851528_[ww,dta,others]/20009_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,0.989144682884216,0.539252817630768,0.268317073583603,NA,NA,NA,"46:04.9",FALSE,"Unseen target","DTA","Others" "335",335,0,1.2927485704422,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"others_dta_tests","pha4090","[others_dta_tests]","others_dta_unseen_target.csv","COMPLETED","21806_15","19 days, 15:49:35.392914","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_16-17-54-185236_[ww,dta,others,tcpi]/20760-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_038.ckpt",38,1.2927485704422,0.554386138916016,0.248857647180557,NA,NA,NA,"17:54.2",FALSE,"Unseen target","DTA","Others" @@ -338,7 +338,7 @@ "337",337,0,0.887543022632599,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"others_dta_tests","pha4090","[others_dta_tests]","others_dta_unseen_target.csv","COMPLETED","21806_12","8 days, 8:16:36.487427","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-46-04-851528_[ww,dta,others]/20009_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,0.887543022632599,0.607009410858154,0.45105829834938,NA,NA,NA,"46:04.9",FALSE,"Unseen target","DTA","Others" "338",338,0,1.26280403137207,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"others_dta_tests","pha4090","[others_dta_tests]","others_dta_unseen_target.csv","COMPLETED","21806_11","7 days, 17:18:12.768860","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-46-04-851528_[ww,dta,others]/20009_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_029.ckpt",29,1.26280403137207,0.58244264125824,0.195293396711349,NA,NA,NA,"46:04.9",FALSE,"Unseen target","DTA","Others" "339",339,0,1.3649263381958,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"others_dta_tests","pha4090","[others_dta_tests]","others_dta_unseen_target.csv","COMPLETED","21806_10","17 days, 0:49:41.655121","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-46-04-851528_[ww,dta,others]/20009_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_004.ckpt",4,1.3649263381958,0.531529128551483,0.191555142402649,NA,NA,NA,"46:04.9",FALSE,"Unseen target","DTA","Others" -"340",340,0,0.358881503343582,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"others_dta_tests","pha4090","[others_dta_tests]","others_dta_seen_target.csv","COMPLETED","21806_9","9 days, 1:23:19.795532","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-46-04-851528_[ww,dta,others]/20009_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_025.ckpt",25,0.358881503343582,0.848751723766327,0.91499251127243,NA,NA,NA,"46:04.9",FALSE,"Seen target","DTA","Others" +"340",340,0,0.358881503343582,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"others_dta_tests","pha4090","[others_dta_tests]","others_dta_seen_target.csv","COMPLETED","21806_9","9 days, 1:23:19.795532","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-46-04-851528_[ww,dta,others]/20009_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_025.ckpt",25,0.358881503343582,0.848751723766327,0.91499251127243,NA,NA,NA,"46:04.9",FALSE,"Seen target","DTA","Others" "341",341,0,0.709871888160706,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugBAN",10,"others_dta_tests","pha4090","[others_dta_tests]","others_dta_seen_target.csv","COMPLETED","21806_8","34 days, 14:40:15.124512","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-46-04-851528_[ww,dta,others]/20009_8-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",19,0.709871888160706,0.784444689750671,0.852819323539734,NA,NA,NA,"46:04.9",FALSE,"Seen target","DTA","Others" "342",342,0,0.831953585147858,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MolTrans",10,"others_dta_tests","pha4090","[others_dta_tests]","others_dta_seen_target.csv","COMPLETED","21806_6","16 days, 17:48:11.320038","/gpfs/work/pha/xinliu/WavyWaffle/logs/train/multiruns/2023-12-10_01-46-04-851528_[ww,dta,others]/20009_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,0.831953585147858,0.736209630966187,0.802652597427368,NA,NA,NA,"46:04.9",FALSE,"Seen target","DTA","Others" "343",343,0,0.946813523769379,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"others_dta_tests","pha4090","[others_dta_tests]","others_dta_seen_target.csv","COMPLETED","21806_5","20 days, 1:35:51.013184","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_16-17-54-185236_[ww,dta,others,tcpi]/20760-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_038.ckpt",38,0.946813523769379,0.720179378986359,0.765173614025116,NA,NA,NA,"17:54.2",FALSE,"Seen target","DTA","Others" @@ -349,7 +349,7 @@ "348",348,0,2.00507235527039,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_unseen_target.csv","COMPLETED","21786_19","6 days, 19:46:57.320251","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,2.00507235527039,0.681249499320984,0.407562136650085,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Ion channel" "349",349,7207,1.84819090366364,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugVQA-Seq",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_unseen_target.csv","COMPLETED","21786_18","4 days, 7:43:17.957611","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_17-20-53-605976_[ww,dta,reduced_all,drugvqa]/20778-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_vqa;task=regression;trainer.max_epochs=50/checkpoints/epoch_016.ckpt",16,1.83870387077332,0.676371335983276,0.378838062286377,NA,NA,NA,"20:53.6",TRUE,"Unseen target","DTA","Ion channel" "350",350,0,1.79532742500305,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MolTrans",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_unseen_target.csv","COMPLETED","21786_17","14 days, 11:46:47.027435","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_046.ckpt",46,1.79532742500305,0.632077038288116,0.550909221172333,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Ion channel" -"351",351,0,2.04474282264709,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_unseen_target.csv","COMPLETED","21786_16","9 days, 18:23:12.970276","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,2.04474282264709,0.683661341667175,0.408587038516998,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Ion channel" +"351",351,0,2.04474282264709,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_unseen_target.csv","COMPLETED","21786_16","9 days, 18:23:12.970276","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,2.04474282264709,0.683661341667175,0.408587038516998,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Ion channel" "352",352,0,2.39634871482849,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugBAN",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_unseen_target.csv","COMPLETED","21786_15","25 days, 9:12:32.536011","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_023.ckpt",23,2.39634871482849,0.646035492420197,0.322510063648224,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Ion channel" "353",353,0,2.41502499580383,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_unseen_target.csv","COMPLETED","21786_14","5 days, 11:46:09.186401","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,2.41502499580383,0.583390414714813,0.211529701948166,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Ion channel" "354",354,0,2.2589418888092,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_unseen_target.csv","COMPLETED","21786_13","13 days, 0:37:44.817810","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_002.ckpt",2,2.2589418888092,0.562946677207947,0.259139627218246,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Ion channel" @@ -357,14 +357,14 @@ "356",356,0,1.90986680984497,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MGraphDTA",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_unseen_target.csv","COMPLETED","21786_10","16 days, 6:27:38.022308","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,1.90986680984497,0.670691668987274,0.42448228597641,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Ion channel" "357",357,0,0.664466381072998,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_seen_target.csv","COMPLETED","21786_9","8 days, 23:18:35.098572","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,0.664466381072998,0.649222493171692,0.708359599113464,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Ion channel" "358",358,0,0.807206153869629,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MolTrans",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_seen_target.csv","COMPLETED","21786_7","12 days, 11:12:33.311920","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_046.ckpt",46,0.807206153869629,0.576313197612762,0.64913535118103,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Ion channel" -"359",359,0,0.876667678356171,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_seen_target.csv","COMPLETED","21786_6","8 days, 1:12:26.424866","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.876667678356171,0.660359084606171,0.646522641181946,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Ion channel" +"359",359,0,0.876667678356171,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_seen_target.csv","COMPLETED","21786_6","8 days, 1:12:26.424866","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.876667678356171,0.660359084606171,0.646522641181946,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Ion channel" "360",360,0,0.76301509141922,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugBAN",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_seen_target.csv","COMPLETED","21786_5","27 days, 4:11:31.177368","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_023.ckpt",23,0.763015031814575,0.659793078899384,0.631823837757111,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Ion channel" "361",361,0,0.871725559234619,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_seen_target.csv","COMPLETED","21786_4","5 days, 13:47:12.213593","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,0.871725559234619,0.644270718097687,0.62634015083313,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Ion channel" "362",362,0,0.921126127243042,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_seen_target.csv","COMPLETED","21786_3","13 days, 20:40:04.804230","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_002.ckpt",2,0.921126127243042,0.621710896492004,0.604872107505798,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Ion channel" "363",363,0,1.17919313907623,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_seen_target.csv","COMPLETED","21786_2","17 days, 0:31:08.135834","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-37-013558_[ww,dta,reduced_all,tcpi]/20791-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,1.17919313907623,0.560455918312073,0.554234683513641,NA,NA,NA,"",TRUE,"Seen target","DTA","Ion channel" "364",364,0,0.901398062705994,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MGraphDTA",10,"ion_channel_dta_tests","pha4090","[ion_channel_dta_tests,all]","ion_channel_dta_seen_target.csv","COMPLETED","21786_0","17 days, 12:50:35.996246","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.901398062705994,0.671516060829163,0.626215517520905,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Ion channel" "365",365,0,0.917948424816132,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests,all]","non_kinase_enzyme_dta_unseen_target.csv","COMPLETED","21746_19","6 days, 9:26:32.763519","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,0.917948424816132,0.742122709751129,0.821443319320679,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Non kinase enzyme" -"366",366,0,0.542097866535187,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests,all]","non_kinase_enzyme_dta_unseen_target.csv","COMPLETED","21746_18","8 days, 13:15:11.384583","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.542097866535187,0.781795680522919,0.900552749633789,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Non kinase enzyme" +"366",366,0,0.542097866535187,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests,all]","non_kinase_enzyme_dta_unseen_target.csv","COMPLETED","21746_18","8 days, 13:15:11.384583","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.542097866535187,0.781795680522919,0.900552749633789,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Non kinase enzyme" "367",367,0,0.940191566944122,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugBAN",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests,all]","non_kinase_enzyme_dta_unseen_target.csv","COMPLETED","21746_17","31 days, 3:26:45.555725","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_023.ckpt",23,0.940191566944122,0.739622831344604,0.843068599700928,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Non kinase enzyme" "368",368,0,0.598386645317078,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests,all]","non_kinase_enzyme_dta_unseen_target.csv","COMPLETED","21746_14","8 days, 12:43:58.655090","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,0.598386645317078,0.701120615005493,0.887069821357727,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Non kinase enzyme" "369",369,0,0.788116753101349,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MolTrans",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests,all]","non_kinase_enzyme_dta_unseen_target.csv","COMPLETED","21746_13","17 days, 4:11:39.911499","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_046.ckpt",46,0.788116753101349,0.637968122959137,0.84554535150528,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Non kinase enzyme" @@ -372,14 +372,14 @@ "371",371,0,1.88054668903351,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests,all]","non_kinase_enzyme_dta_unseen_target.csv","COMPLETED","21746_11","18 days, 3:23:42.365570","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_002.ckpt",2,1.88054668903351,0.668625891208649,0.601722180843353,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Non kinase enzyme" "372",372,0,1.98824620246887,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests,all]","non_kinase_enzyme_dta_unseen_target.csv","COMPLETED","21746_10","21 days, 15:58:31.429596","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-37-013558_[ww,dta,reduced_all,tcpi]/20791-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,1.98824620246887,0.618596613407135,0.530585169792175,NA,NA,NA,"",TRUE,"Unseen target","DTA","Non kinase enzyme" "373",373,0,1.28978562355042,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests,all]","non_kinase_enzyme_dta_seen_target.csv","COMPLETED","21746_9","7 days, 0:58:57.158203","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,1.28978562355042,0.610633254051208,0.460795402526855,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Non kinase enzyme" -"374",374,0,0.944730877876282,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests,all]","non_kinase_enzyme_dta_seen_target.csv","COMPLETED","21746_8","11 days, 13:38:32.100220","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.944730877876282,0.715569138526917,0.640804946422577,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Non kinase enzyme" +"374",374,0,0.944730877876282,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests,all]","non_kinase_enzyme_dta_seen_target.csv","COMPLETED","21746_8","11 days, 13:38:32.100220","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.944730877876282,0.715569138526917,0.640804946422577,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Non kinase enzyme" "375",375,0,1.4043505191803,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugBAN",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests,all]","non_kinase_enzyme_dta_seen_target.csv","COMPLETED","21746_7","34 days, 4:21:42.566528","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_023.ckpt",23,1.4043505191803,0.62875509262085,0.439649224281311,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Non kinase enzyme" "376",376,0,0.942589938640594,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests,all]","non_kinase_enzyme_dta_seen_target.csv","COMPLETED","21746_4","9 days, 13:42:51.199036","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,0.942589938640594,0.699122130870819,0.620071470737457,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Non kinase enzyme" "377",377,0,1.12769424915314,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MolTrans",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests,all]","non_kinase_enzyme_dta_seen_target.csv","COMPLETED","21746_3","16 days, 12:19:56.761322","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=mol_trans;task=regression;trainer.max_epochs=50/checkpoints/epoch_046.ckpt",46,1.12769424915314,0.656123638153076,0.504732072353363,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Non kinase enzyme" "378",378,0,0.935285270214081,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MGraphDTA",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests,all]","non_kinase_enzyme_dta_seen_target.csv","COMPLETED","21746_2","23 days, 4:14:19.927368","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.935285270214081,0.717816710472107,0.630060136318207,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Non kinase enzyme" "379",379,0,1.34396302700043,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests,all]","non_kinase_enzyme_dta_seen_target.csv","COMPLETED","21746_1","19 days, 1:56:08.662262","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_002.ckpt",2,1.34396302700043,0.57524973154068,0.301321774721146,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Non kinase enzyme" "380",380,0,1.61368083953857,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"non_kinase_enzyme_dta_tests","pha4090","[non_kinase_enzyme_dta_tests,all]","non_kinase_enzyme_dta_seen_target.csv","COMPLETED","21746_0","23 days, 18:23:51.800079","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-37-013558_[ww,dta,reduced_all,tcpi]/20791-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,1.61368083953857,0.605620682239532,0.331499516963959,NA,NA,NA,"",TRUE,"Seen target","DTA","Non kinase enzyme" -"381",381,0,0.889784276485443,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"kinase_dta_tests","pha4090","[kinase_dta_tests,all]","kinase_dta_unseen_target.csv","COMPLETED","21726_19","9 days, 10:44:02.102051","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.889784276485443,0.658169269561768,0.58746862411499,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Kinase" +"381",381,0,0.889784276485443,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"kinase_dta_tests","pha4090","[kinase_dta_tests,all]","kinase_dta_unseen_target.csv","COMPLETED","21726_19","9 days, 10:44:02.102051","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.889784276485443,0.658169269561768,0.58746862411499,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Kinase" "382",382,0,0.975234925746918,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MGraphDTA",10,"kinase_dta_tests","pha4090","[kinase_dta_tests,all]","kinase_dta_unseen_target.csv","COMPLETED","21726_17","22 days, 0:02:27.532654","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.975234925746918,0.644194483757019,0.552688717842102,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Kinase" "383",383,0,1.23747098445892,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"kinase_dta_tests","pha4090","[kinase_dta_tests,all]","kinase_dta_unseen_target.csv","COMPLETED","21726_16","7 days, 22:00:49.774933","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,1.23747098445892,0.610949814319611,0.446918040513992,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Kinase" "384",384,0,0.862852215766907,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"kinase_dta_tests","pha4090","[kinase_dta_tests,all]","kinase_dta_unseen_target.csv","COMPLETED","21726_15","8 days, 23:09:26.125488","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,0.862852215766907,0.652353882789612,0.632584452629089,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Kinase" @@ -387,7 +387,7 @@ "386",386,0,0.958689033985138,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugBAN",10,"kinase_dta_tests","pha4090","[kinase_dta_tests,all]","kinase_dta_unseen_target.csv","COMPLETED","21726_13","33 days, 20:32:28.899078","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_023.ckpt",23,0.958689033985138,0.617068290710449,0.549623906612396,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Kinase" "387",387,0,0.927771210670471,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"kinase_dta_tests","pha4090","[kinase_dta_tests,all]","kinase_dta_unseen_target.csv","COMPLETED","21726_12","18 days, 7:14:13.994751","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_002.ckpt",2,0.927771210670471,0.64687192440033,0.500803470611572,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Kinase" "388",388,0,1.21802580356598,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"kinase_dta_tests","pha4090","[kinase_dta_tests,all]","kinase_dta_unseen_target.csv","COMPLETED","21726_10","26 days, 21:57:56.101685","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-37-013558_[ww,dta,reduced_all,tcpi]/20791-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,1.21802580356598,0.567093431949615,0.350923240184784,NA,NA,NA,"",TRUE,"Unseen target","DTA","Kinase" -"389",389,0,0.579643845558167,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"kinase_dta_tests","pha4090","[kinase_dta_tests,all]","kinase_dta_seen_target.csv","COMPLETED","21726_9","9 days, 7:26:49.579468","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.579643845558167,0.808413624763489,0.771445274353027,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Kinase" +"389",389,0,0.579643845558167,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"kinase_dta_tests","pha4090","[kinase_dta_tests,all]","kinase_dta_seen_target.csv","COMPLETED","21726_9","9 days, 7:26:49.579468","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.579643845558167,0.808413624763489,0.771445274353027,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Kinase" "390",390,0,0.612749457359314,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MGraphDTA",10,"kinase_dta_tests","pha4090","[kinase_dta_tests,all]","kinase_dta_seen_target.csv","COMPLETED","21726_7","22 days, 4:46:07.140198","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.612749457359314,0.794993281364441,0.740969240665436,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Kinase" "391",391,0,0.966668605804443,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"kinase_dta_tests","pha4090","[kinase_dta_tests,all]","kinase_dta_seen_target.csv","COMPLETED","21726_6","6 days, 9:03:03.087158","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,0.966668605804443,0.737500309944153,0.580099284648895,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Kinase" "392",392,0,0.62848836183548,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"kinase_dta_tests","pha4090","[kinase_dta_tests,all]","kinase_dta_seen_target.csv","COMPLETED","21726_5","8 days, 3:54:43.003235","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,0.62848836183548,0.785315215587616,0.746523976325989,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Kinase" @@ -398,7 +398,7 @@ "397",397,0,1.15776336193085,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"others_dta_tests","pha4090","[others_dta_tests,all]","others_dta_unseen_target.csv","COMPLETED","21706_19","6 days, 14:30:14.385223","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,1.15776336193085,0.626614570617676,0.430242151021957,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Others" "398",398,0,0.965891599655151,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"others_dta_tests","pha4090","[others_dta_tests,all]","others_dta_unseen_target.csv","COMPLETED","21706_18","8 days, 7:57:42.430573","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,0.965891599655151,0.648318707942963,0.526528418064117,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Others" "399",399,0,1.05741047859192,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"others_dta_tests","pha4090","[others_dta_tests,all]","others_dta_unseen_target.csv","COMPLETED","21706_17","20 days, 10:10:33.396149","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-37-013558_[ww,dta,reduced_all,tcpi]/20791-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,1.05741047859192,0.582782864570618,0.347118437290192,NA,NA,NA,"",TRUE,"Unseen target","DTA","Others" -"400",400,0,0.846726477146149,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"others_dta_tests","pha4090","[others_dta_tests,all]","others_dta_unseen_target.csv","COMPLETED","21706_16","10 days, 15:23:52.026672","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.846726477146149,0.67662239074707,0.561847448348999,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Others" +"400",400,0,0.846726477146149,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"others_dta_tests","pha4090","[others_dta_tests,all]","others_dta_unseen_target.csv","COMPLETED","21706_16","10 days, 15:23:52.026672","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.846726477146149,0.67662239074707,0.561847448348999,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Others" "401",401,0,0.821528613567352,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MGraphDTA",10,"others_dta_tests","pha4090","[others_dta_tests,all]","others_dta_unseen_target.csv","COMPLETED","21706_14","21 days, 0:02:21.208649","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.821528613567352,0.686781406402588,0.58451521396637,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Others" "402",402,0,0.84294331073761,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugBAN",10,"others_dta_tests","pha4090","[others_dta_tests,all]","others_dta_unseen_target.csv","COMPLETED","21706_13","34 days, 9:58:30.667419","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_023.ckpt",23,0.84294331073761,0.667387723922729,0.536079823970795,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Others" "403",403,0,0.923895180225372,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"others_dta_tests","pha4090","[others_dta_tests,all]","others_dta_unseen_target.csv","COMPLETED","21706_11","16 days, 21:10:31.967926","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_002.ckpt",2,0.923895180225372,0.646767735481262,0.401823073625565,NA,NA,NA,"00:01.6",TRUE,"Unseen target","DTA","Others" @@ -406,7 +406,7 @@ "405",405,0,1.83951771259308,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepDTA",10,"others_dta_tests","pha4090","[others_dta_tests,all]","others_dta_seen_target.csv","COMPLETED","21706_9","6 days, 12:36:15.148773","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,1.83951771259308,0.616187393665314,0.49052307009697,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Others" "406",406,0,1.17948842048645,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","HyperAttentionDTI",10,"others_dta_tests","pha4090","[others_dta_tests,all]","others_dta_seen_target.csv","COMPLETED","21706_8","9 days, 17:38:38.884277","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=hyper_attention_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,1.17948842048645,0.743329584598541,0.696692764759064,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Others" "407",407,0,1.41610062122345,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","TransformerCPI",10,"others_dta_tests","pha4090","[others_dta_tests,all]","others_dta_seen_target.csv","COMPLETED","21706_7","23 days, 4:31:11.726990","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-37-013558_[ww,dta,reduced_all,tcpi]/20791-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dta_metrics;preset=transformer_cpi;task=regression;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,1.41610062122345,0.681620478630066,0.608110964298248,NA,NA,NA,"",TRUE,"Seen target","DTA","Others" -"408",408,0,0.956834137439728,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DeepConvDTI-ECFP4",10,"others_dta_tests","pha4090","[others_dta_tests,all]","others_dta_seen_target.csv","COMPLETED","21706_6","9 days, 10:30:28.365326","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.956834137439728,0.742729723453522,0.764624416828156,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Others" +"408",408,0,0.956834137439728,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression",DeepConvDTI,10,"others_dta_tests","pha4090","[others_dta_tests,all]","others_dta_seen_target.csv","COMPLETED","21706_6","9 days, 10:30:28.365326","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=deep_conv_dti;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.956834137439728,0.742729723453522,0.764624416828156,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Others" "409",409,0,0.918852865695953,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","MGraphDTA",10,"others_dta_tests","pha4090","[others_dta_tests,all]","others_dta_seen_target.csv","COMPLETED","21706_4","22 days, 0:52:12.895660","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=m_graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_043.ckpt",43,0.918852865695953,0.764324605464935,0.768807291984558,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Others" "410",410,0,1.21757626533508,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","DrugBAN",10,"others_dta_tests","pha4090","[others_dta_tests,all]","others_dta_seen_target.csv","COMPLETED","21706_3","33 days, 21:47:26.420288","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=drug_ban;task=regression;trainer.max_epochs=50/checkpoints/epoch_023.ckpt",23,1.21757626533508,0.697025895118713,0.715530455112457,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Others" "411",411,0,2.42854738235474,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","random","[0.7,0.15,0.15]","dta_metrics","regression","GraphDTA",10,"others_dta_tests","pha4090","[others_dta_tests,all]","others_dta_seen_target.csv","COMPLETED","21706_1","17 days, 20:35:48.094940","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_14-00-01-565042_[ww,dta,reduced_all,preset7]/20279_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dta_metrics;preset=graph_dta;task=regression;trainer.max_epochs=50/checkpoints/epoch_002.ckpt",2,2.42854738235474,0.500698745250702,0.222742363810539,NA,NA,NA,"00:01.6",TRUE,"Seen target","DTA","Others" @@ -414,7 +414,7 @@ "413",413,0,0.977177023887634,0.520951867103577,0.585124909877777,0.547427356243134,0.452071011066437,0.551176786422729,0.585124909877777,0.532338917255402,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"others_dti_tests","pha4090","[others_dti_tests,all]","others_dti_unseen_target.csv","COMPLETED","21645_19","9 days, 12:28:20.065613","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_016.ckpt",16,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Others" "414",414,0,0.982115507125854,0.602731585502625,0.589773416519165,0.609353840351105,0.604142010211945,0.596182107925415,0.589773416519165,0.619971871376038,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"others_dti_tests","pha4090","[others_dti_tests,all]","others_dti_unseen_target.csv","COMPLETED","21645_17","39 days, 6:18:09.624023","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_031.ckpt",31,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Others" "415",415,0,0.973236739635468,0.516014218330383,0.252760022878647,0.520090758800507,0.758579909801483,0.339313566684723,0.252760022878647,0.535560369491577,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"others_dti_tests","pha4090","[others_dti_tests,all]","others_dti_unseen_target.csv","COMPLETED","21645_16","30 days, 5:50:16.275787","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-03-036075_[ww,dti,reduced_all,tcpi]/20790-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_026.ckpt",26,NA,NA,NA,NA,NA,NA,"",TRUE,"Unseen target","DTI","Others" -"416",416,0,1.21024513244629,0.506108224391937,0.505520045757294,0.512172758579254,0.497633129358292,0.505813956260681,0.505520045757294,0.498762786388397,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"others_dti_tests","pha4090","[others_dti_tests,all]","others_dti_unseen_target.csv","COMPLETED","21645_15","12 days, 7:04:12.925873","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Others" +"416",416,0,1.21024513244629,0.506108224391937,0.505520045757294,0.512172758579254,0.497633129358292,0.505813956260681,0.505520045757294,0.498762786388397,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"others_dti_tests","pha4090","[others_dti_tests,all]","others_dti_unseen_target.csv","COMPLETED","21645_15","12 days, 7:04:12.925873","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Others" "417",417,0,0.965495526790619,0.515289843082428,0.656013965606689,0.536024570465088,0.371597647666931,0.577198386192322,0.656013965606689,0.531943678855896,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"others_dti_tests","pha4090","[others_dti_tests,all]","others_dti_unseen_target.csv","COMPLETED","21645_14","27 days, 14:29:05.377350","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Others" "418",418,0,1.24765813350677,0.550000011920929,0.415456116199493,0.577956199645996,0.653846144676208,0.473353207111359,0.415456116199493,0.56410801410675,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"others_dti_tests","pha4090","[others_dti_tests,all]","others_dti_unseen_target.csv","COMPLETED","21645_13","22 days, 18:46:55.892029","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Others" "419",419,0,1.21047329902649,0.516607046127319,0.587449133396149,0.539618611335754,0.440236687660217,0.549755275249481,0.587449133396149,0.515086889266968,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"others_dti_tests","pha4090","[others_dti_tests,all]","others_dti_unseen_target.csv","COMPLETED","21645_11","11 days, 7:23:11.329193","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_009.ckpt",9,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Others" @@ -422,20 +422,20 @@ "421",421,0,0.796291947364807,0.775438606739044,0.478873252868652,0.754420638084412,0.845410645008087,0.592096447944641,0.478873252868652,0.724690556526184,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"others_dti_tests","pha4090","[others_dti_tests,all]","others_dti_seen_target.csv","COMPLETED","21645_9","8 days, 4:10:48.083496","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_016.ckpt",16,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Others" "422",422,0,1.05039262771606,0.776540458202362,0.56663054227829,0.775618433952332,0.818236708641052,0.65518319606781,0.56663054227829,0.754610955715179,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"others_dti_tests","pha4090","[others_dti_tests,all]","others_dti_seen_target.csv","COMPLETED","21645_7","41 days, 7:17:57.580261","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_031.ckpt",31,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Others" "423",423,0,1.09404361248016,0.595528483390808,0.476164668798447,0.665123701095581,0.639492750167847,0.529199302196503,0.476164668798447,0.599353551864624,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"others_dti_tests","pha4090","[others_dti_tests,all]","others_dti_seen_target.csv","COMPLETED","21645_6","29 days, 20:07:17.585449","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-03-036075_[ww,dti,reduced_all,tcpi]/20790-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_026.ckpt",26,NA,NA,NA,NA,NA,NA,"",TRUE,"Seen target","DTI","Others" -"424",424,0,1.04541623592377,0.776049792766571,0.540628373622894,0.78582227230072,0.826086938381195,0.637292444705963,0.540628373622894,0.745465278625488,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"others_dti_tests","pha4090","[others_dti_tests,all]","others_dti_seen_target.csv","COMPLETED","21645_5","11 days, 6:57:05.653839","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Others" +"424",424,0,1.04541623592377,0.776049792766571,0.540628373622894,0.78582227230072,0.826086938381195,0.637292444705963,0.540628373622894,0.745465278625488,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"others_dti_tests","pha4090","[others_dti_tests,all]","others_dti_seen_target.csv","COMPLETED","21645_5","11 days, 6:57:05.653839","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Others" "425",425,0,1.02787172794342,0.758805513381958,0.536836385726929,0.760119497776031,0.80978262424469,0.628807127475739,0.536836385726929,0.737872302532196,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"others_dti_tests","pha4090","[others_dti_tests,all]","others_dti_seen_target.csv","COMPLETED","21645_4","28 days, 5:19:16.935883","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Others" "426",426,0,1.05384719371796,0.715857028961182,0.423076927661896,0.708173036575317,0.812801957130432,0.531835198402405,0.423076927661896,0.660301744937897,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"others_dti_tests","pha4090","[others_dti_tests,all]","others_dti_seen_target.csv","COMPLETED","21645_3","22 days, 22:47:23.172455","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Others" "427",427,0,1.03425443172455,0.723419070243835,0.563921988010406,0.760793566703796,0.759661853313446,0.633789956569672,0.563921988010406,0.717754721641541,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"others_dti_tests","pha4090","[others_dti_tests,all]","others_dti_seen_target.csv","COMPLETED","21645_1","11 days, 1:27:28.635864","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_009.ckpt",9,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Others" "428",428,0,0.910937309265137,0.717375636100769,0.539003252983093,0.748543918132782,0.763285040855408,0.615527391433716,0.539003252983093,0.700617372989655,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"others_dti_tests","pha4090","[others_dti_tests,all]","others_dti_seen_target.csv","COMPLETED","21645_0","25 days, 18:24:14.047394","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",19,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Others" "429",429,0,1.41222977638245,0.658314347267151,0.211876839399338,0.608486711978912,0.863138675689697,0.320576816797256,0.211876839399338,0.537689328193665,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests,all]","ion_channel_dti_unseen_target.csv","COMPLETED","21616_19","6 days, 23:06:52.021637","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_016.ckpt",16,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Ion channel" -"430",430,0,1.37509703636169,0.756345152854919,0.218475073575974,0.720091104507446,0.912408769130707,0.339021623134613,0.218475073575974,0.711672842502594,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests,all]","ion_channel_dti_unseen_target.csv","COMPLETED","21616_18","9 days, 7:38:56.242676","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Ion channel" +"430",430,0,1.37509703636169,0.756345152854919,0.218475073575974,0.720091104507446,0.912408769130707,0.339021623134613,0.218475073575974,0.711672842502594,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests,all]","ion_channel_dti_unseen_target.csv","COMPLETED","21616_18","9 days, 7:38:56.242676","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Ion channel" "431",431,0,1.88577151298523,0.740634024143219,0.188416421413422,0.618146657943726,0.917883217334747,0.300409108400345,0.188416421413422,0.552747488021851,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests,all]","ion_channel_dti_unseen_target.csv","COMPLETED","21616_17","9 days, 13:33:09.575958","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_009.ckpt",9,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Ion channel" "432",432,0,0.833022475242615,0.650952875614166,0.475806444883347,0.612829267978668,0.68248176574707,0.549767076969147,0.475806444883347,0.588749766349792,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests,all]","ion_channel_dti_unseen_target.csv","COMPLETED","21616_16","29 days, 9:48:35.036774","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-03-036075_[ww,dti,reduced_all,tcpi]/20790-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_026.ckpt",26,NA,NA,NA,NA,NA,NA,"",TRUE,"Unseen target","DTI","Ion channel" "433",433,0,1.54171347618103,0.682572603225708,0.241202339529991,0.670445919036865,0.860401451587677,0.356446385383606,0.241202339529991,0.640211582183838,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests,all]","ion_channel_dti_unseen_target.csv","COMPLETED","21616_14","22 days, 13:33:54.791565","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Ion channel" "434",434,0,1.64166748523712,0.693110644817352,0.243401765823364,0.677110850811005,0.865875899791718,0.360282152891159,0.243401765823364,0.667686522006989,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests,all]","ion_channel_dti_unseen_target.csv","COMPLETED","21616_13","33 days, 20:52:41.109924","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_031.ckpt",31,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Ion channel" "435",435,0,1.12067914009094,0.655511796474457,0.244134902954102,0.628655552864075,0.840328454971313,0.355769217014313,0.244134902954102,0.607251882553101,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests,all]","ion_channel_dti_unseen_target.csv","COMPLETED","21616_10","18 days, 3:11:03.814545","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Ion channel" "436",436,0,0.809543609619141,0.883590459823608,0.467706024646759,0.800257205963135,0.922138810157776,0.611650466918945,0.467706024646759,0.748860955238342,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests,all]","ion_channel_dti_seen_target.csv","COMPLETED","21616_9","8 days, 1:39:11.033020","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_016.ckpt",16,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Ion channel" -"437",437,0,0.873011469841003,0.868868887424469,0.644394934177399,0.849721312522888,0.877110719680786,0.739982962608337,0.644394934177399,0.821358323097229,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests,all]","ion_channel_dti_seen_target.csv","COMPLETED","21616_8","9 days, 15:55:19.319916","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Ion channel" +"437",437,0,0.873011469841003,0.868868887424469,0.644394934177399,0.849721312522888,0.877110719680786,0.739982962608337,0.644394934177399,0.821358323097229,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests,all]","ion_channel_dti_seen_target.csv","COMPLETED","21616_8","9 days, 15:55:19.319916","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Ion channel" "438",438,0,0.883150815963745,0.866471707820892,0.65998512506485,0.845484554767609,0.871482193470001,0.749262511730194,0.65998512506485,0.822790861129761,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests,all]","ion_channel_dti_seen_target.csv","COMPLETED","21616_7","9 days, 0:11:08.758392","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_009.ckpt",9,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Ion channel" "439",439,0,0.909664452075958,0.868995606899261,0.295471429824829,0.795773267745972,0.943714797496796,0.440997242927551,0.295471429824829,0.761773109436035,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests,all]","ion_channel_dti_seen_target.csv","COMPLETED","21616_6","35 days, 12:28:05.852051","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-03-036075_[ww,dti,reduced_all,tcpi]/20790-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_026.ckpt",26,NA,NA,NA,NA,NA,NA,"",TRUE,"Seen target","DTI","Ion channel" "440",440,0,0.970139443874359,0.888888895511627,0.51076465845108,0.831230103969574,0.919324576854706,0.648750603199005,0.51076465845108,0.793367505073547,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests,all]","ion_channel_dti_seen_target.csv","COMPLETED","21616_5","19 days, 0:43:54.906006","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",19,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Ion channel" @@ -445,7 +445,7 @@ "444",444,0,1.25576150417328,0.621463418006897,0.361521005630493,0.596977353096008,0.773099422454834,0.457122355699539,0.361521005630493,0.564095139503479,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests,all]","non_kinase_enzyme_dti_unseen_target.csv","COMPLETED","21596_19","26 days, 6:56:51.151886","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Non kinase enzyme" "445",445,0,0.969778954982758,0.546511650085449,0.533484697341919,0.534867882728577,0.543859660625458,0.53991961479187,0.533484697341919,0.531215071678162,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests,all]","non_kinase_enzyme_dti_unseen_target.csv","COMPLETED","21596_18","8 days, 19:27:22.394257","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_016.ckpt",16,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Non kinase enzyme" "446",446,0,0.938701152801514,0.678448259830475,0.446651518344879,0.699849367141724,0.781871318817139,0.538672149181366,0.446651518344879,0.693483591079712,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests,all]","non_kinase_enzyme_dti_unseen_target.csv","COMPLETED","21596_17","39 days, 22:46:24.278870","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_031.ckpt",31,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Non kinase enzyme" -"447",447,0,1.11228382587433,0.573256552219391,0.508513033390045,0.587970495223999,0.60994154214859,0.538947343826294,0.508513033390045,0.595644354820251,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests,all]","non_kinase_enzyme_dti_unseen_target.csv","COMPLETED","21596_15","10 days, 10:01:29.717102","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Non kinase enzyme" +"447",447,0,1.11228382587433,0.573256552219391,0.508513033390045,0.587970495223999,0.60994154214859,0.538947343826294,0.508513033390045,0.595644354820251,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests,all]","non_kinase_enzyme_dti_unseen_target.csv","COMPLETED","21596_15","10 days, 10:01:29.717102","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Non kinase enzyme" "448",448,0,1.16648125648499,0.594888150691986,0.528376817703247,0.574221253395081,0.629239737987518,0.559663355350494,0.528376817703247,0.588074326515198,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests,all]","non_kinase_enzyme_dti_unseen_target.csv","COMPLETED","21596_14","12 days, 0:27:55.737762","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_009.ckpt",9,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Non kinase enzyme" "449",449,0,1.12497329711914,0.573407173156738,0.587400674819946,0.562244057655334,0.549707591533661,0.580319583415985,0.587400674819946,0.56417316198349,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests,all]","non_kinase_enzyme_dti_unseen_target.csv","COMPLETED","21596_13","19 days, 9:40:58.493042","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",19,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Non kinase enzyme" "450",450,0,0.97444748878479,0.612950682640076,0.472758233547211,0.553934097290039,0.692397654056549,0.533803284168243,0.472758233547211,0.55034863948822,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests,all]","non_kinase_enzyme_dti_unseen_target.csv","COMPLETED","21596_12","21 days, 18:08:50.516052","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Non kinase enzyme" @@ -453,7 +453,7 @@ "452",452,0,0.919229805469513,0.687081813812256,0.649319052696228,0.704570770263672,0.702252686023712,0.667666912078857,0.649319052696228,0.731081128120422,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests,all]","non_kinase_enzyme_dti_seen_target.csv","COMPLETED","21596_9","30 days, 6:44:38.329468","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Non kinase enzyme" "453",453,0,0.712834417819977,0.666272878646851,0.548638105392456,0.679638206958771,0.723310470581055,0.601760447025299,0.548638105392456,0.693581402301788,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests,all]","non_kinase_enzyme_dti_seen_target.csv","COMPLETED","21596_8","10 days, 2:21:16.350403","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_016.ckpt",16,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Non kinase enzyme" "454",454,0,0.860363483428955,0.692648947238922,0.531614780426025,0.743245720863342,0.762487769126892,0.601540982723236,0.531614780426025,0.749321103096008,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests,all]","non_kinase_enzyme_dti_seen_target.csv","COMPLETED","21596_7","44 days, 11:08:30.589600","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_031.ckpt",31,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Non kinase enzyme" -"455",455,0,0.898993670940399,0.733252108097076,0.58560311794281,0.751286029815674,0.785504400730133,0.651162803173065,0.58560311794281,0.759820640087128,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests,all]","non_kinase_enzyme_dti_seen_target.csv","COMPLETED","21596_5","11 days, 13:32:35.381012","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Non kinase enzyme" +"455",455,0,0.898993670940399,0.733252108097076,0.58560311794281,0.751286029815674,0.785504400730133,0.651162803173065,0.58560311794281,0.759820640087128,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests,all]","non_kinase_enzyme_dti_seen_target.csv","COMPLETED","21596_5","11 days, 13:32:35.381012","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Non kinase enzyme" "456",456,0,0.848283708095551,0.685600399971008,0.669260680675507,0.719148576259613,0.690989255905151,0.677332043647766,0.669260680675507,0.740573942661285,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests,all]","non_kinase_enzyme_dti_seen_target.csv","COMPLETED","21596_4","12 days, 2:18:19.113464","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_009.ckpt",9,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Non kinase enzyme" "457",457,0,0.824496328830719,0.692307710647583,0.542801558971405,0.721323609352112,0.757100880146027,0.60850602388382,0.542801558971405,0.721089124679565,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests,all]","non_kinase_enzyme_dti_seen_target.csv","COMPLETED","21596_3","22 days, 1:45:46.767426","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",19,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Non kinase enzyme" "458",458,0,0.702627062797546,0.642621159553528,0.567606985569,0.71184104681015,0.682174324989319,0.602789282798767,0.567606985569,0.691419243812561,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests,all]","non_kinase_enzyme_dti_seen_target.csv","COMPLETED","21596_2","24 days, 17:44:36.262665","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Non kinase enzyme" @@ -461,7 +461,7 @@ "460",460,0,1.35059225559235,0.704718410968781,0.241649270057678,0.633563339710236,0.889079451560974,0.359891176223755,0.241649270057678,0.583506405353546,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"kinase_dti_tests","pha4090","[kinase_dti_tests,all]","kinase_dti_unseen_target.csv","COMPLETED","21576_19","20 days, 17:51:01.326599","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",19,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Kinase" "461",461,0,1.10654842853546,0.520604372024536,0.197807937860489,0.523967504501343,0.800457417964935,0.286686837673187,0.197807937860489,0.525551915168762,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"kinase_dti_tests","pha4090","[kinase_dti_tests,all]","kinase_dti_unseen_target.csv","COMPLETED","21576_18","35 days, 10:19:24.488983","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-03-036075_[ww,dti,reduced_all,tcpi]/20790-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_026.ckpt",26,NA,NA,NA,NA,NA,NA,"",TRUE,"Unseen target","DTI","Kinase" "462",462,0,1.01585245132446,0.592985332012177,0.379436314105987,0.607811093330383,0.714694082736969,0.4627625644207,0.379436314105987,0.598787188529968,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"kinase_dti_tests","pha4090","[kinase_dti_tests,all]","kinase_dti_unseen_target.csv","COMPLETED","21576_17","30 days, 12:44:19.728241","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Kinase" -"463",463,0,1.04106020927429,0.732245683670044,0.398225456476211,0.691393196582794,0.840480268001556,0.515889108181,0.398225456476211,0.688318371772766,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"kinase_dti_tests","pha4090","[kinase_dti_tests,all]","kinase_dti_unseen_target.csv","COMPLETED","21576_16","11 days, 16:54:48.654327","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Kinase" +"463",463,0,1.04106020927429,0.732245683670044,0.398225456476211,0.691393196582794,0.840480268001556,0.515889108181,0.398225456476211,0.688318371772766,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"kinase_dti_tests","pha4090","[kinase_dti_tests,all]","kinase_dti_unseen_target.csv","COMPLETED","21576_16","11 days, 16:54:48.654327","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Kinase" "464",464,0,3.25994253158569,0.620000004768372,0.145615860819817,0.566757202148438,0.902229845523834,0.235841080546379,0.145615860819817,0.491156607866287,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"kinase_dti_tests","pha4090","[kinase_dti_tests,all]","kinase_dti_unseen_target.csv","COMPLETED","21576_15","26 days, 20:21:39.668884","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Kinase" "465",465,0,1.05299866199493,0.673360109329224,0.525052189826965,0.675024569034576,0.720983445644379,0.590029299259186,0.525052189826965,0.649064898490906,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"kinase_dti_tests","pha4090","[kinase_dti_tests,all]","kinase_dti_unseen_target.csv","COMPLETED","21576_14","11 days, 14:49:23.088226","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_009.ckpt",9,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Kinase" "466",466,0,0.916915893554688,0.676156580448151,0.396659702062607,0.650621771812439,0.791881084442139,0.5,0.396659702062607,0.642097294330597,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"kinase_dti_tests","pha4090","[kinase_dti_tests,all]","kinase_dti_unseen_target.csv","COMPLETED","21576_13","9 days, 21:33:28.953094","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_016.ckpt",16,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Kinase" @@ -469,7 +469,7 @@ "468",468,0,0.78687059879303,0.715417087078094,0.74084198474884,0.778922557830811,0.677438676357269,0.727907598018646,0.74084198474884,0.755932867527008,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"kinase_dti_tests","pha4090","[kinase_dti_tests,all]","kinase_dti_seen_target.csv","COMPLETED","21576_9","23 days, 2:29:22.433624","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",19,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Kinase" "469",469,0,0.907970786094666,0.624075293540955,0.507381081581116,0.65845662355423,0.665469765663147,0.559710502624512,0.507381081581116,0.617771446704865,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"kinase_dti_tests","pha4090","[kinase_dti_tests,all]","kinase_dti_seen_target.csv","COMPLETED","21576_8","38 days, 2:35:34.210968","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-03-036075_[ww,dti,reduced_all,tcpi]/20790-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_026.ckpt",26,NA,NA,NA,NA,NA,NA,"",TRUE,"Seen target","DTI","Kinase" "470",470,0,0.823489487171173,0.695208966732025,0.745762705802917,0.758231282234192,0.642130434513092,0.719599068164825,0.745762705802917,0.758144378662109,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"kinase_dti_tests","pha4090","[kinase_dti_tests,all]","kinase_dti_seen_target.csv","COMPLETED","21576_7","32 days, 16:07:45.882111","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Kinase" -"471",471,0,0.844838559627533,0.70512181520462,0.77528703212738,0.754067778587341,0.645122706890106,0.738541662693024,0.77528703212738,0.769712209701538,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"kinase_dti_tests","pha4090","[kinase_dti_tests,all]","kinase_dti_seen_target.csv","COMPLETED","21576_6","12 days, 5:22:12.957458","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Kinase" +"471",471,0,0.844838559627533,0.70512181520462,0.77528703212738,0.754067778587341,0.645122706890106,0.738541662693024,0.77528703212738,0.769712209701538,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"kinase_dti_tests","pha4090","[kinase_dti_tests,all]","kinase_dti_seen_target.csv","COMPLETED","21576_6","12 days, 5:22:12.957458","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Kinase" "472",472,0,0.750890493392944,0.749626278877258,0.548387110233307,0.735881865024567,0.799521267414093,0.63340699672699,0.548387110233307,0.730466365814209,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"kinase_dti_tests","pha4090","[kinase_dti_tests,all]","kinase_dti_seen_target.csv","COMPLETED","21576_5","26 days, 1:12:45.499878","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Kinase" "473",473,0,0.809179782867432,0.702611207962036,0.794423162937164,0.776215374469757,0.631956934928894,0.745701849460602,0.794423162937164,0.785394549369812,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"kinase_dti_tests","pha4090","[kinase_dti_tests,all]","kinase_dti_seen_target.csv","COMPLETED","21576_4","11 days, 20:57:03.401642","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_009.ckpt",9,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Kinase" "474",474,0,0.699461996555328,0.685941636562347,0.706943690776825,0.731156885623932,0.645721137523651,0.696284353733063,0.706943690776825,0.71980345249176,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"kinase_dti_tests","pha4090","[kinase_dti_tests,all]","kinase_dti_seen_target.csv","COMPLETED","21576_3","9 days, 5:18:51.887054","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_016.ckpt",16,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Kinase" @@ -480,7 +480,7 @@ "479",479,0,0.899494290351868,0.573324501514435,0.454258680343628,0.56527978181839,0.622430980205536,0.506893515586853,0.454258680343628,0.546919703483582,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests,all]","membrane_receptor_dti_unseen_target.csv","COMPLETED","21556_16","31 days, 7:22:02.609711","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-03-036075_[ww,dti,reduced_all,tcpi]/20790-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_026.ckpt",26,NA,NA,NA,NA,NA,NA,"",TRUE,"Unseen target","DTI","Membrane receptor" "480",480,0,0.767022252082825,0.662393152713776,0.733438491821289,0.687835097312927,0.582501471042633,0.696107804775238,0.733438491821289,0.705790400505066,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests,all]","membrane_receptor_dti_unseen_target.csv","COMPLETED","21556_15","28 days, 15:37:57.053833","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Membrane receptor" "481",481,0,0.702239811420441,0.648218810558319,0.535751819610596,0.669303834438324,0.675278902053833,0.586643636226654,0.535751819610596,0.650595545768738,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests,all]","membrane_receptor_dti_unseen_target.csv","COMPLETED","21556_14","9 days, 5:09:49.546967","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_016.ckpt",16,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Membrane receptor" -"482",482,0,0.607852458953857,0.743250131607056,0.767087280750275,0.794568657875061,0.704051673412323,0.754980623722076,0.767087280750275,0.809461295604706,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests,all]","membrane_receptor_dti_unseen_target.csv","COMPLETED","21556_13","13 days, 15:33:11.402435","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Membrane receptor" +"482",482,0,0.607852458953857,0.743250131607056,0.767087280750275,0.794568657875061,0.704051673412323,0.754980623722076,0.767087280750275,0.809461295604706,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests,all]","membrane_receptor_dti_unseen_target.csv","COMPLETED","21556_13","13 days, 15:33:11.402435","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Membrane receptor" "483",483,0,0.960578799247742,0.698229432106018,0.476866453886032,0.688785791397095,0.76981794834137,0.566697895526886,0.476866453886032,0.703354716300964,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests,all]","membrane_receptor_dti_unseen_target.csv","COMPLETED","21556_11","41 days, 10:27:23.362427","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_031.ckpt",31,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Membrane receptor" "484",484,0,0.7612464427948,0.682613790035248,0.731707334518433,0.744834065437317,0.664197504520416,0.706308484077454,0.731707334518433,0.780240297317505,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests,all]","membrane_receptor_dti_seen_target.csv","COMPLETED","21556_9","19 days, 0:36:57.974854","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",19,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Membrane receptor" "485",485,0,0.734185039997101,0.643312096595764,0.631644785404205,0.686426758766174,0.654321014881134,0.637425065040588,0.631644785404205,0.717306733131409,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests,all]","membrane_receptor_dti_seen_target.csv","COMPLETED","21556_8","21 days, 20:22:09.270172","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Membrane receptor" @@ -488,20 +488,20 @@ "487",487,0,0.902649104595184,0.51242059469223,0.554721713066101,0.55888569355011,0.479012340307236,0.532732725143433,0.554721713066101,0.528475761413574,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests,all]","membrane_receptor_dti_seen_target.csv","COMPLETED","21556_6","26 days, 10:30:05.191040","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-03-036075_[ww,dti,reduced_all,tcpi]/20790-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_026.ckpt",26,NA,NA,NA,NA,NA,NA,"",TRUE,"Seen target","DTI","Membrane receptor" "488",488,0,0.95466023683548,0.714527010917664,0.793621003627777,0.782148122787476,0.68703705072403,0.751999974250793,0.793621003627777,0.810368776321411,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests,all]","membrane_receptor_dti_seen_target.csv","COMPLETED","21556_5","27 days, 3:55:13.881683","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Membrane receptor" "489",489,0,0.780629813671112,0.649446487426758,0.660412728786469,0.678799867630005,0.648148119449615,0.654883742332458,0.660412728786469,0.704699277877808,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests,all]","membrane_receptor_dti_seen_target.csv","COMPLETED","21556_4","9 days, 0:18:28.493042","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_016.ckpt",16,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Membrane receptor" -"490",490,0,0.814694225788116,0.740166842937469,0.776735484600067,0.796388506889343,0.730864226818085,0.758010387420654,0.776735484600067,0.82140576839447,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests,all]","membrane_receptor_dti_seen_target.csv","COMPLETED","21556_3","10 days, 23:05:21.034241","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Membrane receptor" +"490",490,0,0.814694225788116,0.740166842937469,0.776735484600067,0.796388506889343,0.730864226818085,0.758010387420654,0.776735484600067,0.82140576839447,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests,all]","membrane_receptor_dti_seen_target.csv","COMPLETED","21556_3","10 days, 23:05:21.034241","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Membrane receptor" "491",491,0,1.04485166072845,0.729567289352417,0.759224534034729,0.769802093505859,0.722222208976746,0.744100511074066,0.759224534034729,0.805063128471375,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests,all]","membrane_receptor_dti_seen_target.csv","COMPLETED","21556_1","40 days, 4:42:39.931183","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_031.ckpt",31,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Membrane receptor" "492",492,0,1.66986465454102,0.493658542633057,0.346338123083115,0.56138151884079,0.582125604152679,0.407079637050629,0.346338123083115,0.422078967094421,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests,all]","nuclear_receptor_dti_unseen_target.csv","COMPLETED","21536_19","8 days, 23:44:46.253357","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_009.ckpt",9,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Nuclear receptor" "493",493,0,0.885690271854401,0.559934318065643,0.466803550720215,0.594321072101593,0.568437993526459,0.509145200252533,0.466803550720215,0.538602709770203,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests,all]","nuclear_receptor_dti_unseen_target.csv","COMPLETED","21536_17","24 days, 15:45:43.856049","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-03-036075_[ww,dti,reduced_all,tcpi]/20790-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_026.ckpt",26,NA,NA,NA,NA,NA,NA,"",TRUE,"Unseen target","DTI","Nuclear receptor" "494",494,0,1.32729530334473,0.625673234462738,0.477070510387421,0.646266341209412,0.664251208305359,0.54135924577713,0.477070510387421,0.569487333297729,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests,all]","nuclear_receptor_dti_unseen_target.csv","COMPLETED","21536_16","23 days, 17:38:27.616425","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Nuclear receptor" "495",495,0,2.69123578071594,0.550742566585541,0.30458590388298,0.50887131690979,0.707729458808899,0.392243266105652,0.30458590388298,0.443899095058441,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests,all]","nuclear_receptor_dti_unseen_target.csv","COMPLETED","21536_15","19 days, 9:27:02.632599","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Nuclear receptor" -"496",496,0,1.39203715324402,0.5462287068367,0.307323753833771,0.577600181102753,0.69967794418335,0.393342107534409,0.307323753833771,0.492798805236816,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests,all]","nuclear_receptor_dti_unseen_target.csv","COMPLETED","21536_13","11 days, 5:01:35.347595","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Nuclear receptor" +"496",496,0,1.39203715324402,0.5462287068367,0.307323753833771,0.577600181102753,0.69967794418335,0.393342107534409,0.307323753833771,0.492798805236816,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests,all]","nuclear_receptor_dti_unseen_target.csv","COMPLETED","21536_13","11 days, 5:01:35.347595","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Nuclear receptor" "497",497,0,2.35431480407715,0.618008196353912,0.310061603784561,0.590336680412292,0.774557173252106,0.412944406270981,0.310061603784561,0.511307954788208,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests,all]","nuclear_receptor_dti_unseen_target.csv","COMPLETED","21536_12","36 days, 1:17:38.175659","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_031.ckpt",31,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Nuclear receptor" "498",498,0,1.4178386926651,0.52763819694519,0.28747433423996,0.545535326004028,0.697262465953827,0.372175455093384,0.28747433423996,0.445430904626846,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests,all]","nuclear_receptor_dti_unseen_target.csv","COMPLETED","21536_11","17 days, 0:47:13.483887","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",19,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Nuclear receptor" "499",499,0,0.946503043174744,0.550512433052063,0.257357984781265,0.560288846492767,0.752818048000336,0.350746273994446,0.257357984781265,0.50688624382019,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests,all]","nuclear_receptor_dti_unseen_target.csv","COMPLETED","21536_10","6 days, 23:57:03.916626","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_016.ckpt",16,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Unseen target","DTI","Nuclear receptor" "500",500,0,0.962852537631988,0.498211085796356,0.377115786075592,0.542801022529602,0.582278490066528,0.429287075996399,0.377115786075592,0.49033859372139,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests,all]","nuclear_receptor_dti_seen_target.csv","COMPLETED","21536_7","25 days, 9:43:27.591248","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-12-03-036075_[ww,dti,reduced_all,tcpi]/20790-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_026.ckpt",26,NA,NA,NA,NA,NA,NA,"",TRUE,"Seen target","DTI","Nuclear receptor" "501",501,0,0.774588525295258,0.695121943950653,0.733243048191071,0.737369298934937,0.646314203739166,0.713673830032349,0.733243048191071,0.744982242584229,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests,all]","nuclear_receptor_dti_seen_target.csv","COMPLETED","21536_6","26 days, 22:44:39.448700","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_2-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Nuclear receptor" "502",502,0,0.839986860752106,0.726729273796082,0.5761678814888,0.720374464988708,0.761727452278137,0.64274924993515,0.5761678814888,0.691479325294495,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests,all]","nuclear_receptor_dti_seen_target.csv","COMPLETED","21536_5","22 days, 3:37:24.692230","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Nuclear receptor" -"503",503,0,0.803189396858215,0.710578858852386,0.723087310791016,0.741035342216492,0.67609828710556,0.716778516769409,0.723087310791016,0.754378020763397,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests,all]","nuclear_receptor_dti_seen_target.csv","COMPLETED","21536_3","11 days, 1:09:32.113037","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Nuclear receptor" +"503",503,0,0.803189396858215,0.710578858852386,0.723087310791016,0.741035342216492,0.67609828710556,0.716778516769409,0.723087310791016,0.754378020763397,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests,all]","nuclear_receptor_dti_seen_target.csv","COMPLETED","21536_3","11 days, 1:09:32.113037","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Nuclear receptor" "504",504,0,0.82164740562439,0.710771262645721,0.723764359951019,0.764167070388794,0.67609828710556,0.717208981513977,0.723764359951019,0.770305275917053,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests,all]","nuclear_receptor_dti_seen_target.csv","COMPLETED","21536_2","37 days, 3:49:01.012573","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_6-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_031.ckpt",31,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Nuclear receptor" "505",505,0,0.800713837146759,0.731370747089386,0.53825318813324,0.716945707798004,0.782576322555542,0.620124816894531,0.53825318813324,0.713045001029968,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests,all]","nuclear_receptor_dti_seen_target.csv","COMPLETED","21536_1","19 days, 9:24:52.444611","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",19,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Nuclear receptor" "506",506,0,0.747493147850037,0.680393934249878,0.514556527137756,0.680767297744751,0.734177231788635,0.585967600345612,0.514556527137756,0.67007315158844,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests,all]","nuclear_receptor_dti_seen_target.csv","COMPLETED","21536_0","7 days, 6:15:01.263428","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_13-57-25-513253_[ww,dti,reduced_all,preset7]/20272_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_016.ckpt",16,NA,NA,NA,NA,NA,NA,"57:25.5",TRUE,"Seen target","DTI","Nuclear receptor" @@ -510,7 +510,7 @@ "509",509,0,0.942489981651306,0.62449312210083,0.437003403902054,0.590752363204956,0.729239761829376,0.514190316200256,0.437003403902054,0.622933983802795,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests]","non_kinase_enzyme_dti_unseen_target.csv","COMPLETED","21512_17","38 days, 19:31:39.227142","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-05-01-902821_[ww,dti,enzyme,drugban]/20153-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",19,NA,NA,NA,NA,NA,NA,"05:01.9",FALSE,"Unseen target","DTI","Non kinase enzyme" "510",510,0,0.915497362613678,0.663888871669769,0.542565286159515,0.693932175636292,0.716959059238434,0.59712678194046,0.542565286159515,0.676362633705139,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests]","non_kinase_enzyme_dti_unseen_target.csv","COMPLETED","21512_16","31 days, 22:41:59.494629","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-15-06-742205_[ww,dti,enzyme,tcpi]/20792-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_027.ckpt",27,NA,NA,NA,NA,NA,NA,"",FALSE,"Unseen target","DTI","Non kinase enzyme" "511",511,0,0.848506212234497,0.569321513175964,0.438138484954834,0.560938596725464,0.658479511737823,0.495189219713211,0.438138484954834,0.572639942169189,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests]","non_kinase_enzyme_dti_unseen_target.csv","COMPLETED","21512_14","8 days, 3:05:00.009155","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-18-29-725279_[ww,dti,enzyme,small4]/20160_0-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"18:29.7",FALSE,"Unseen target","DTI","Non kinase enzyme" -"512",512,0,0.819083631038666,0.699468076229095,0.447786599397659,0.708347916603088,0.801754415035248,0.546020746231079,0.447786599397659,0.698461651802063,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests]","non_kinase_enzyme_dti_unseen_target.csv","COMPLETED","21512_13","11 days, 14:50:03.792572","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-18-29-725279_[ww,dti,enzyme,small4]/20160_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_004.ckpt",4,NA,NA,NA,NA,NA,NA,"18:29.7",FALSE,"Unseen target","DTI","Non kinase enzyme" +"512",512,0,0.819083631038666,0.699468076229095,0.447786599397659,0.708347916603088,0.801754415035248,0.546020746231079,0.447786599397659,0.698461651802063,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests]","non_kinase_enzyme_dti_unseen_target.csv","COMPLETED","21512_13","11 days, 14:50:03.792572","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-18-29-725279_[ww,dti,enzyme,small4]/20160_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_004.ckpt",4,NA,NA,NA,NA,NA,NA,"18:29.7",FALSE,"Unseen target","DTI","Non kinase enzyme" "513",513,0,0.861060976982117,0.655462205410004,0.619750261306763,0.662875056266785,0.664327502250671,0.63710618019104,0.619750261306763,0.676263213157654,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests]","non_kinase_enzyme_dti_unseen_target.csv","COMPLETED","21512_12","10 days, 18:08:05.753632","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-15-44-462957_[ww,dti,enzyme,large3]/20156_0-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_011.ckpt",11,NA,NA,NA,NA,NA,NA,"15:44.5",FALSE,"Unseen target","DTI","Non kinase enzyme" "514",514,0,1.01395511627197,0.553990602493286,0.200908064842224,0.531097114086151,0.833333313465118,0.294877141714096,0.200908064842224,0.523497521877289,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests]","non_kinase_enzyme_dti_unseen_target.csv","COMPLETED","21512_11","19 days, 2:09:48.455200","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-15-44-462957_[ww,dti,enzyme,large3]/20156_2-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_025.ckpt",25,NA,NA,NA,NA,NA,NA,"15:44.5",FALSE,"Unseen target","DTI","Non kinase enzyme" "515",515,0,0.373832374811172,0.866161644458771,0.834143996238708,0.922017455101013,0.870225250720978,0.849851310253143,0.834143996238708,0.922291994094849,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests]","non_kinase_enzyme_dti_seen_target.csv","COMPLETED","21512_9","29 days, 23:03:08.209534","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-18-29-725279_[ww,dti,enzyme,small4]/20160_2-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_011.ckpt",11,NA,NA,NA,NA,NA,NA,"18:29.7",FALSE,"Seen target","DTI","Non kinase enzyme" @@ -518,7 +518,7 @@ "517",517,0,0.390372902154922,0.821814775466919,0.850194573402405,0.905556619167328,0.814397633075714,0.835763812065125,0.850194573402405,0.906859397888184,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests]","non_kinase_enzyme_dti_seen_target.csv","COMPLETED","21512_7","45 days, 8:22:36.811523","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-05-01-902821_[ww,dti,enzyme,drugban]/20153-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_019.ckpt",19,NA,NA,NA,NA,NA,NA,"05:01.9",FALSE,"Seen target","DTI","Non kinase enzyme" "518",518,0,0.905490219593048,0.727453589439392,0.533560335636139,0.733498692512512,0.798726737499237,0.61560046672821,0.533560335636139,0.708842635154724,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests]","non_kinase_enzyme_dti_seen_target.csv","COMPLETED","21512_6","33 days, 4:24:43.964539","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_18-15-06-742205_[ww,dti,enzyme,tcpi]/20792-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_027.ckpt",27,NA,NA,NA,NA,NA,NA,"",FALSE,"Seen target","DTI","Non kinase enzyme" "519",519,0,0.553754448890686,0.734787046909332,0.704766511917114,0.793756008148193,0.743878543376923,0.719463765621185,0.704766511917114,0.801354646682739,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests]","non_kinase_enzyme_dti_seen_target.csv","COMPLETED","21512_4","9 days, 4:46:10.559692","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-18-29-725279_[ww,dti,enzyme,small4]/20160_0-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"18:29.7",FALSE,"Seen target","DTI","Non kinase enzyme" -"520",520,0,0.384541690349579,0.811460256576538,0.854085624217987,0.91399884223938,0.800195872783661,0.832227468490601,0.854085624217987,0.910690546035767,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests]","non_kinase_enzyme_dti_seen_target.csv","COMPLETED","21512_3","12 days, 1:33:21.729584","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-18-29-725279_[ww,dti,enzyme,small4]/20160_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_004.ckpt",4,NA,NA,NA,NA,NA,NA,"18:29.7",FALSE,"Seen target","DTI","Non kinase enzyme" +"520",520,0,0.384541690349579,0.811460256576538,0.854085624217987,0.91399884223938,0.800195872783661,0.832227468490601,0.854085624217987,0.910690546035767,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests]","non_kinase_enzyme_dti_seen_target.csv","COMPLETED","21512_3","12 days, 1:33:21.729584","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-18-29-725279_[ww,dti,enzyme,small4]/20160_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_004.ckpt",4,NA,NA,NA,NA,NA,NA,"18:29.7",FALSE,"Seen target","DTI","Non kinase enzyme" "521",521,0,0.380709201097488,0.822359085083008,0.844357967376709,0.911549210548401,0.816356539726257,0.833213329315186,0.844357967376709,0.91189056634903,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests]","non_kinase_enzyme_dti_seen_target.csv","COMPLETED","21512_2","12 days, 20:22:20.435028","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-15-44-462957_[ww,dti,enzyme,large3]/20156_0-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_011.ckpt",11,NA,NA,NA,NA,NA,NA,"15:44.5",FALSE,"Seen target","DTI","Non kinase enzyme" "522",522,0,0.566263020038605,0.695200026035309,0.845330715179443,0.819744288921356,0.62683641910553,0.76294994354248,0.845330715179443,0.823360681533813,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"non_kinase_enzyme_dti_tests","pha4090","[non_kinase_enzyme_dti_tests]","non_kinase_enzyme_dti_seen_target.csv","COMPLETED","21512_1","23 days, 20:31:45.578613","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-15-44-462957_[ww,dti,enzyme,large3]/20156_2-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_025.ckpt",25,NA,NA,NA,NA,NA,NA,"15:44.5",FALSE,"Seen target","DTI","Non kinase enzyme" "523",523,0,0.914104759693146,0.535787343978882,0.179329231381416,0.592866897583008,0.81723028421402,0.26871794462204,0.179329231381416,0.573903203010559,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests]","nuclear_receptor_dti_unseen_target.csv","COMPLETED","21466_17","33 days, 21:08:20.997162","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_5-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"54:52.4",FALSE,"Unseen target","DTI","Nuclear receptor" @@ -526,17 +526,17 @@ "525",525,0,0.954169511795044,0.681879222393036,0.347707062959671,0.649555563926697,0.80917876958847,0.460562109947205,0.347707062959671,0.633678793907166,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests]","nuclear_receptor_dti_unseen_target.csv","COMPLETED","21466_14","22 days, 13:49:28.251801","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_10-20-20-314070_[ww,dti,tcpi]/20724_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_030.ckpt",30,NA,NA,NA,NA,NA,NA,"20:20.3",FALSE,"Unseen target","DTI","Nuclear receptor" "526",526,0,0.946157932281494,0.743371188640594,0.53730320930481,0.760387420654297,0.781803548336029,0.623758435249329,0.53730320930481,0.702071368694305,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests]","nuclear_receptor_dti_unseen_target.csv","COMPLETED","21466_13","9 days, 6:12:42.197113","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_4-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"54:52.4",FALSE,"Unseen target","DTI","Nuclear receptor" "527",527,0,0.706218719482422,0.76441353559494,0.526351809501648,0.77240401506424,0.80917876958847,0.623429238796234,0.526351809501648,0.740529417991638,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests]","nuclear_receptor_dti_unseen_target.csv","COMPLETED","21466_12","27 days, 13:49:39.313660","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_2-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_002.ckpt",2,NA,NA,NA,NA,NA,NA,"54:52.4",FALSE,"Unseen target","DTI","Nuclear receptor" -"528",528,0,0.832404851913452,0.814328968524933,0.552361369132996,0.787751793861389,0.851851880550385,0.658238172531128,0.552361369132996,0.746242642402649,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests]","nuclear_receptor_dti_unseen_target.csv","COMPLETED","21466_11","9 days, 14:28:09.573669","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_012.ckpt",12,NA,NA,NA,NA,NA,NA,"54:52.4",FALSE,"Unseen target","DTI","Nuclear receptor" +"528",528,0,0.832404851913452,0.814328968524933,0.552361369132996,0.787751793861389,0.851851880550385,0.658238172531128,0.552361369132996,0.746242642402649,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests]","nuclear_receptor_dti_unseen_target.csv","COMPLETED","21466_11","9 days, 14:28:09.573669","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_012.ckpt",12,NA,NA,NA,NA,NA,NA,"54:52.4",FALSE,"Unseen target","DTI","Nuclear receptor" "529",529,0,0.883136749267578,0.719576716423035,0.279260784387589,0.661311566829681,0.871980667114258,0.402366876602173,0.279260784387589,0.605752229690552,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests]","nuclear_receptor_dti_unseen_target.csv","COMPLETED","21466_9","19 days, 12:38:42.290039","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_1-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,NA,NA,NA,NA,NA,NA,"54:52.4",FALSE,"Unseen target","DTI","Nuclear receptor" "530",530,0,0.436392277479172,0.831640064716339,0.775897085666656,0.886882483959198,0.827252447605133,0.802802085876465,0.775897085666656,0.88006317615509,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests]","nuclear_receptor_dti_seen_target.csv","COMPLETED","21466_8","37 days, 0:42:42.849426","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_5-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"54:52.4",FALSE,"Seen target","DTI","Nuclear receptor" "531",531,0,0.502632319927216,0.809041321277618,0.702775895595551,0.858305931091309,0.817572593688965,0.752173900604248,0.702775895595551,0.837695002555847,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests]","nuclear_receptor_dti_seen_target.csv","COMPLETED","21466_7","7 days, 6:23:09.118195","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_0-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,NA,NA,NA,NA,NA,NA,"54:52.4",FALSE,"Seen target","DTI","Nuclear receptor" "532",532,0,0.601792335510254,0.767676770687103,0.668923497200012,0.809972286224365,0.777364134788513,0.714905917644501,0.668923497200012,0.800309896469116,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests]","nuclear_receptor_dti_seen_target.csv","COMPLETED","21466_5","25 days, 16:43:06.730957","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_10-20-20-314070_[ww,dti,tcpi]/20724_4-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_030.ckpt",30,NA,NA,NA,NA,NA,NA,"20:20.3",FALSE,"Seen target","DTI","Nuclear receptor" "533",533,0,0.371299713850021,0.849932730197906,0.855111718177795,0.93027675151825,0.833953857421875,0.852514326572418,0.855111718177795,0.92472493648529,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests]","nuclear_receptor_dti_seen_target.csv","COMPLETED","21466_4","9 days, 21:14:10.259399","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_4-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"54:52.4",FALSE,"Seen target","DTI","Nuclear receptor" "534",534,0,0.429559290409088,0.846924185752869,0.801624894142151,0.903942227363586,0.840655267238617,0.823652148246765,0.801624894142151,0.894590258598328,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests]","nuclear_receptor_dti_seen_target.csv","COMPLETED","21466_3","26 days, 18:25:16.195679","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_2-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_002.ckpt",2,NA,NA,NA,NA,NA,NA,"54:52.4",FALSE,"Seen target","DTI","Nuclear receptor" -"535",535,0,0.350093305110931,0.865034937858582,0.8375084400177,0.933592855930328,0.856291890144348,0.851049184799194,0.8375084400177,0.928701221942902,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests]","nuclear_receptor_dti_seen_target.csv","COMPLETED","21466_2","10 days, 9:55:29.681396","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_012.ckpt",12,NA,NA,NA,NA,NA,NA,"54:52.4",FALSE,"Seen target","DTI","Nuclear receptor" +"535",535,0,0.350093305110931,0.865034937858582,0.8375084400177,0.933592855930328,0.856291890144348,0.851049184799194,0.8375084400177,0.928701221942902,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests]","nuclear_receptor_dti_seen_target.csv","COMPLETED","21466_2","10 days, 9:55:29.681396","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_012.ckpt",12,NA,NA,NA,NA,NA,NA,"54:52.4",FALSE,"Seen target","DTI","Nuclear receptor" "536",536,0,0.523479402065277,0.832891225814819,0.637779295444489,0.853120267391205,0.85927027463913,0.722392618656158,0.637779295444489,0.833493113517761,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"nuclear_receptor_dti_tests","pha4090","[nuclear_receptor_dti_tests]","nuclear_receptor_dti_seen_target.csv","COMPLETED","21466_0","23 days, 15:40:42.322540","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_10-54-52-372310_[ww,dti,nuclear,preset6]/20251_1-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,NA,NA,NA,NA,NA,NA,"54:52.4",FALSE,"Seen target","DTI","Nuclear receptor" "537",537,0,0.801831066608429,0.676258981227875,0.494216620922089,0.653838515281677,0.735760450363159,0.571081399917603,0.494216620922089,0.662726819515228,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests]","membrane_receptor_dti_unseen_target.csv","COMPLETED","21446_19","28 days, 20:26:33.642426","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_10-20-20-314070_[ww,dti,tcpi]/20724_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_023.ckpt",23,NA,NA,NA,NA,NA,NA,"20:20.3",FALSE,"Unseen target","DTI","Membrane receptor" -"538",538,0,0.980010330677032,0.713345885276794,0.399053633213043,0.686593294143677,0.820904314517975,0.511800408363342,0.399053633213043,0.669124603271484,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests]","membrane_receptor_dti_unseen_target.csv","COMPLETED","21446_17","11 days, 14:32:30.485229","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-40-39-070075_[ww,dti,membrane,small4]/20170_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,NA,NA,NA,NA,NA,NA,"40:39.1",FALSE,"Unseen target","DTI","Membrane receptor" +"538",538,0,0.980010330677032,0.713345885276794,0.399053633213043,0.686593294143677,0.820904314517975,0.511800408363342,0.399053633213043,0.669124603271484,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests]","membrane_receptor_dti_unseen_target.csv","COMPLETED","21446_17","11 days, 14:32:30.485229","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-40-39-070075_[ww,dti,membrane,small4]/20170_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,NA,NA,NA,NA,NA,NA,"40:39.1",FALSE,"Unseen target","DTI","Membrane receptor" "539",539,0,0.784514844417572,0.626157402992249,0.568874895572662,0.657383441925049,0.620669424533844,0.596143245697021,0.568874895572662,0.633397459983826,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests]","membrane_receptor_dti_unseen_target.csv","COMPLETED","21446_16","9 days, 1:21:16.920319","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-40-39-070075_[ww,dti,membrane,small4]/20170_0-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_014.ckpt",14,NA,NA,NA,NA,NA,NA,"40:39.1",FALSE,"Unseen target","DTI","Membrane receptor" "540",540,0,0.96833735704422,0.685131192207336,0.247108310461044,0.634500861167908,0.873165011405945,0.36321485042572,0.247108310461044,0.62056040763855,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests]","membrane_receptor_dti_unseen_target.csv","COMPLETED","21446_14","24 days, 14:38:17.378540","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-30-14-358343_[ww,dti,membrane,large3]/20164_1-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,NA,NA,NA,NA,NA,NA,"30:14.4",FALSE,"Unseen target","DTI","Membrane receptor" "541",541,0,0.850295066833496,0.669879496097565,0.292323857545853,0.624703645706177,0.83910745382309,0.407027810811996,0.292323857545853,0.597931861877441,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests]","membrane_receptor_dti_unseen_target.csv","COMPLETED","21446_13","41 days, 10:44:45.195923","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-30-14-358343_[ww,dti,membrane,large3]/20164_2-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_006.ckpt",6,NA,NA,NA,NA,NA,NA,"30:14.4",FALSE,"Unseen target","DTI","Membrane receptor" @@ -544,7 +544,7 @@ "543",543,0,0.94822883605957,0.705789029598236,0.467928498983383,0.695205748081207,0.782149136066437,0.562756896018982,0.467928498983383,0.681173324584961,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests]","membrane_receptor_dti_unseen_target.csv","COMPLETED","21446_11","28 days, 20:40:50.617218","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-40-39-070075_[ww,dti,membrane,small4]/20170_2-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_012.ckpt",12,NA,NA,NA,NA,NA,NA,"40:39.1",FALSE,"Unseen target","DTI","Membrane receptor" "544",544,0,1.04738306999207,0.560260593891144,0.180862247943878,0.520038843154907,0.841456234455109,0.273449927568436,0.180862247943878,0.488991558551788,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests]","membrane_receptor_dti_unseen_target.csv","COMPLETED","21446_10","23 days, 10:08:31.633301","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-40-39-070075_[ww,dti,membrane,small4]/20170_1-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_047.ckpt",47,NA,NA,NA,NA,NA,NA,"40:39.1",FALSE,"Unseen target","DTI","Membrane receptor" "545",545,0,0.896970689296722,0.589500308036804,0.582864284515381,0.62826931476593,0.599382698535919,0.586163520812988,0.582864284515381,0.613577127456665,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests]","membrane_receptor_dti_seen_target.csv","COMPLETED","21446_9","26 days, 10:29:14.557800","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_10-20-20-314070_[ww,dti,tcpi]/20724_3-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_023.ckpt",23,NA,NA,NA,NA,NA,NA,"20:20.3",FALSE,"Seen target","DTI","Membrane receptor" -"546",546,0,0.298253893852234,0.893561124801636,0.850531578063965,0.943770051002502,0.899999976158142,0.871515512466431,0.850531578063965,0.947382271289825,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests]","membrane_receptor_dti_seen_target.csv","COMPLETED","21446_7","10 days, 14:34:14.759216","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-40-39-070075_[ww,dti,membrane,small4]/20170_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,NA,NA,NA,NA,NA,NA,"40:39.1",FALSE,"Seen target","DTI","Membrane receptor" +"546",546,0,0.298253893852234,0.893561124801636,0.850531578063965,0.943770051002502,0.899999976158142,0.871515512466431,0.850531578063965,0.947382271289825,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests]","membrane_receptor_dti_seen_target.csv","COMPLETED","21446_7","10 days, 14:34:14.759216","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-40-39-070075_[ww,dti,membrane,small4]/20170_3-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,NA,NA,NA,NA,NA,NA,"40:39.1",FALSE,"Seen target","DTI","Membrane receptor" "547",547,0,0.580507159233093,0.710127353668213,0.732332706451416,0.778624832630157,0.704938292503357,0.721059083938599,0.732332706451416,0.78750878572464,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests]","membrane_receptor_dti_seen_target.csv","COMPLETED","21446_6","8 days, 1:21:56.841888","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-40-39-070075_[ww,dti,membrane,small4]/20170_0-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_014.ckpt",14,NA,NA,NA,NA,NA,NA,"40:39.1",FALSE,"Seen target","DTI","Membrane receptor" "548",548,0,0.386626273393631,0.825955152511597,0.851782381534576,0.909586191177368,0.822839498519897,0.838669955730438,0.851782381534576,0.916835188865662,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests]","membrane_receptor_dti_seen_target.csv","COMPLETED","21446_4","20 days, 15:12:38.674622","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-30-14-358343_[ww,dti,membrane,large3]/20164_1-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_048.ckpt",48,NA,NA,NA,NA,NA,NA,"30:14.4",FALSE,"Seen target","DTI","Membrane receptor" "549",549,0,0.495924264192581,0.806596696376801,0.67292058467865,0.845623373985291,0.840740740299225,0.733719766139984,0.67292058467865,0.858460128307343,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"membrane_receptor_dti_tests","pha4090","[membrane_receptor_dti_tests]","membrane_receptor_dti_seen_target.csv","COMPLETED","21446_3","38 days, 9:43:24.460144","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_23-30-14-358343_[ww,dti,membrane,large3]/20164_2-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_006.ckpt",6,NA,NA,NA,NA,NA,NA,"30:14.4",FALSE,"Seen target","DTI","Membrane receptor" @@ -558,7 +558,7 @@ "557",557,0,1.35166871547699,0.564365684986115,0.315762013196945,0.578924477100372,0.732990264892578,0.404953151941299,0.315762013196945,0.560786604881287,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"kinase_dti_tests","pha4090","[kinase_dti_tests]","kinase_dti_unseen_target.csv","COMPLETED","21425_15","26 days, 20:35:17.628479","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_03-04-11-483142_[ww,dti,kinase,4_presets]/20024_1-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_045.ckpt",45,NA,NA,NA,NA,NA,NA,"04:11.5",FALSE,"Unseen target","DTI","Kinase" "558",558,0,1.38736367225647,0.76800000667572,0.0501043833792209,0.665832757949829,0.983419120311737,0.0940715372562408,0.0501043833792209,0.677740931510925,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"kinase_dti_tests","pha4090","[kinase_dti_tests]","kinase_dti_unseen_target.csv","COMPLETED","21425_13","42 days, 21:48:20.555420","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_12-39-42-166390_[ww,dti,kinase,drugban]/20263-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"39:42.2",FALSE,"Unseen target","DTI","Kinase" "559",559,0,1.12495923042297,0.695195198059082,0.241649270057678,0.660550951957703,0.883933663368225,0.35863670706749,0.241649270057678,0.650244116783142,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"kinase_dti_tests","pha4090","[kinase_dti_tests]","kinase_dti_unseen_target.csv","COMPLETED","21425_12","35 days, 13:48:20.809479","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_10-20-20-314070_[ww,dti,tcpi]/20724_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_020.ckpt",20,NA,NA,NA,NA,NA,NA,"20:20.3",FALSE,"Unseen target","DTI","Kinase" -"560",560,0,1.27844572067261,0.78723406791687,0.405532360076904,0.735233545303345,0.879931390285492,0.535308301448822,0.405532360076904,0.685093998908997,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"kinase_dti_tests","pha4090","[kinase_dti_tests]","kinase_dti_unseen_target.csv","COMPLETED","21425_10","11 days, 21:29:17.187653","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_03-04-11-483142_[ww,dti,kinase,4_presets]/20024_3-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,NA,NA,NA,NA,NA,NA,"04:11.5",FALSE,"Unseen target","DTI","Kinase" +"560",560,0,1.27844572067261,0.78723406791687,0.405532360076904,0.735233545303345,0.879931390285492,0.535308301448822,0.405532360076904,0.685093998908997,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"kinase_dti_tests","pha4090","[kinase_dti_tests]","kinase_dti_unseen_target.csv","COMPLETED","21425_10","11 days, 21:29:17.187653","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_03-04-11-483142_[ww,dti,kinase,4_presets]/20024_3-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,NA,NA,NA,NA,NA,NA,"04:11.5",FALSE,"Unseen target","DTI","Kinase" "561",561,0,0.261299222707748,0.89336234331131,0.897758364677429,0.961316049098968,0.882704973220825,0.895554959774017,0.897758364677429,0.958700180053711,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"kinase_dti_tests","pha4090","[kinase_dti_tests]","kinase_dti_seen_target.csv","COMPLETED","21425_9","12 days, 23:32:54.874878","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_03-16-41-525115_[ww,dti,kinase,4_presets_2]/20029_0-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"16:41.5",FALSE,"Seen target","DTI","Kinase" "562",562,0,0.269547879695892,0.91329151391983,0.875341713428497,0.959436655044556,0.90903651714325,0.893914043903351,0.875341713428497,0.959134697914124,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"kinase_dti_tests","pha4090","[kinase_dti_tests]","kinase_dti_seen_target.csv","COMPLETED","21425_8","31 days, 13:25:24.833679","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_03-04-11-483142_[ww,dti,kinase,4_presets]/20024_2-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_012.ckpt",12,NA,NA,NA,NA,NA,NA,"04:11.5",FALSE,"Seen target","DTI","Kinase" "563",563,0,0.485771507024765,0.785128474235535,0.785128474235535,0.872383296489716,0.764811515808105,0.785128474235535,0.785128474235535,0.855926990509033,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"kinase_dti_tests","pha4090","[kinase_dti_tests]","kinase_dti_seen_target.csv","COMPLETED","21425_7","10 days, 0:13:40.246124","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_03-04-11-483142_[ww,dti,kinase,4_presets]/20024_0-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"04:11.5",FALSE,"Seen target","DTI","Kinase" @@ -566,8 +566,8 @@ "565",565,0,0.49337562918663,0.835616409778595,0.667031168937683,0.861734628677368,0.856373429298401,0.741866827011108,0.667031168937683,0.84865665435791,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"kinase_dti_tests","pha4090","[kinase_dti_tests]","kinase_dti_seen_target.csv","COMPLETED","21425_5","25 days, 13:02:52.485352","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_03-04-11-483142_[ww,dti,kinase,4_presets]/20024_1-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_045.ckpt",45,NA,NA,NA,NA,NA,NA,"04:11.5",FALSE,"Seen target","DTI","Kinase" "566",566,0,0.49675652384758,0.942091643810272,0.595954060554504,0.921907722949982,0.959904253482819,0.730073690414429,0.595954060554504,0.912107110023498,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DrugBAN",10,"kinase_dti_tests","pha4090","[kinase_dti_tests]","kinase_dti_seen_target.csv","COMPLETED","21425_3","44 days, 15:52:27.562408","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-11_12-39-42-166390_[ww,dti,kinase,drugban]/20263-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dti_metrics;preset=drug_ban;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"39:42.2",FALSE,"Seen target","DTI","Kinase" "567",567,0,0.542219817638397,0.812147796154022,0.709130644798279,0.868074178695679,0.820466756820679,0.757151186466217,0.709130644798279,0.846329569816589,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"kinase_dti_tests","pha4090","[kinase_dti_tests]","kinase_dti_seen_target.csv","COMPLETED","21425_2","37 days, 17:31:53.200378","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_10-20-20-314070_[ww,dti,tcpi]/20724_1-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_020.ckpt",20,NA,NA,NA,NA,NA,NA,"20:20.3",FALSE,"Seen target","DTI","Kinase" -"568",568,0,0.233803391456604,0.908942222595215,0.911427021026611,0.969375133514404,0.900059819221497,0.910182893276215,0.911427021026611,0.96682596206665,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"kinase_dti_tests","pha4090","[kinase_dti_tests]","kinase_dti_seen_target.csv","COMPLETED","21425_0","15 days, 12:06:08.234253","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_03-04-11-483142_[ww,dti,kinase,4_presets]/20024_3-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,NA,NA,NA,NA,NA,NA,"04:11.5",FALSE,"Seen target","DTI","Kinase" -"569",569,0,0.661577820777893,0.618378400802612,0.838709652423859,0.843649983406067,0.355839401483536,0.711885511875153,0.838709652423859,0.763137221336365,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests]","ion_channel_dti_unseen_target.csv","COMPLETED","21403_19","12 days, 5:24:11.300812","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_3-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"42:43.3",FALSE,"Unseen target","DTI","Ion channel" +"568",568,0,0.233803391456604,0.908942222595215,0.911427021026611,0.969375133514404,0.900059819221497,0.910182893276215,0.911427021026611,0.96682596206665,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"kinase_dti_tests","pha4090","[kinase_dti_tests]","kinase_dti_seen_target.csv","COMPLETED","21425_0","15 days, 12:06:08.234253","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_03-04-11-483142_[ww,dti,kinase,4_presets]/20024_3-callbacks.early_stopping.patience=10;data.split=random;local=gpua800;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,NA,NA,NA,NA,NA,NA,"04:11.5",FALSE,"Seen target","DTI","Kinase" +"569",569,0,0.661577820777893,0.618378400802612,0.838709652423859,0.843649983406067,0.355839401483536,0.711885511875153,0.838709652423859,0.763137221336365,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests]","ion_channel_dti_unseen_target.csv","COMPLETED","21403_19","12 days, 5:24:11.300812","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_3-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"42:43.3",FALSE,"Unseen target","DTI","Ion channel" "570",570,0,0.558379292488098,0.703157901763916,0.734604120254517,0.839564085006714,0.614051103591919,0.718537092208862,0.734604120254517,0.767815411090851,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests]","ion_channel_dti_unseen_target.csv","COMPLETED","21403_18","7 days, 4:24:49.608765","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_0-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"42:43.3",FALSE,"Unseen target","DTI","Ion channel" "571",571,0,0.909928560256958,0.595704078674316,0.914956033229828,0.863678812980652,0.227189779281616,0.721595823764801,0.914956033229828,0.79285079240799,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests]","ion_channel_dti_unseen_target.csv","COMPLETED","21403_17","20 days, 11:33:56.796570","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_2-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_003.ckpt",3,NA,NA,NA,NA,NA,NA,"42:43.3",FALSE,"Unseen target","DTI","Ion channel" "572",572,0,0.582602322101593,0.700685441493988,0.674486815929413,0.825258255004883,0.641423344612122,0.687336564064026,0.674486815929413,0.737856030464172,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests]","ion_channel_dti_unseen_target.csv","COMPLETED","21403_16","16 days, 2:01:17.384949","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_6-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,NA,NA,NA,NA,NA,NA,"42:43.3",FALSE,"Unseen target","DTI","Ion channel" @@ -575,7 +575,7 @@ "574",574,0,1.17090165615082,0.572953760623932,0.94428151845932,0.705563366413116,0.12408759444952,0.713178277015686,0.94428151845932,0.66079968214035,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests]","ion_channel_dti_unseen_target.csv","COMPLETED","21403_14","28 days, 19:37:58.296661","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_10-20-20-314070_[ww,dti,tcpi]/20724_5-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_013.ckpt",13,NA,NA,NA,NA,NA,NA,"20:20.3",FALSE,"Unseen target","DTI","Ion channel" "575",575,0,0.561389982700348,0.825497269630432,0.669354856014252,0.839978218078613,0.823905110359192,0.739271283149719,0.669354856014252,0.788670003414154,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests]","ion_channel_dti_unseen_target.csv","COMPLETED","21403_12","17 days, 1:30:52.178192","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_1-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_030.ckpt",30,NA,NA,NA,NA,NA,NA,"42:43.3",FALSE,"Unseen target","DTI","Ion channel" "576",576,0,1.08559632301331,0.575273752212524,0.924486815929413,0.807021677494049,0.150547444820404,0.709223866462708,0.924486815929413,0.706821441650391,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests]","ion_channel_dti_unseen_target.csv","COMPLETED","21403_11","10 days, 9:19:42.032776","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_4-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_006.ckpt",6,NA,NA,NA,NA,NA,NA,"42:43.3",FALSE,"Unseen target","DTI","Ion channel" -"577",577,0,0.32071840763092,0.890472590923309,0.881217539310455,0.949355840682983,0.863039374351501,0.885820925235748,0.881217539310455,0.938202917575836,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests]","ion_channel_dti_seen_target.csv","COMPLETED","21403_8","10 days, 22:37:07.704620","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_3-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"42:43.3",FALSE,"Seen target","DTI","Ion channel" +"577",577,0,0.32071840763092,0.890472590923309,0.881217539310455,0.949355840682983,0.863039374351501,0.885820925235748,0.881217539310455,0.938202917575836,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests]","ion_channel_dti_seen_target.csv","COMPLETED","21403_8","10 days, 22:37:07.704620","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_3-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"42:43.3",FALSE,"Seen target","DTI","Ion channel" "578",578,0,0.493537664413452,0.849038481712341,0.65553081035614,0.872767150402069,0.852720439434052,0.739840805530548,0.65553081035614,0.831358909606934,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests]","ion_channel_dti_seen_target.csv","COMPLETED","21403_7","6 days, 23:01:06.673279","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_0-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"42:43.3",FALSE,"Seen target","DTI","Ion channel" "579",579,0,0.412698924541473,0.818995177745819,0.883444666862488,0.923174262046814,0.753283321857452,0.850000023841858,0.883444666862488,0.910687804222107,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests]","ion_channel_dti_seen_target.csv","COMPLETED","21403_6","23 days, 6:36:00.482025","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_2-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_003.ckpt",3,NA,NA,NA,NA,NA,NA,"42:43.3",FALSE,"Seen target","DTI","Ion channel" "580",580,0,0.432185411453247,0.824845671653748,0.793615460395813,0.904488742351532,0.787054419517517,0.808929264545441,0.793615460395813,0.881055951118469,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"ion_channel_dti_tests","pha4090","[ion_channel_dti_tests]","ion_channel_dti_seen_target.csv","COMPLETED","21403_5","17 days, 6:20:07.514191","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-10_02-42-43-291100_[ww,dti,ion,8_presets]/20015_6-callbacks.early_stopping.patience=10;data.split=random;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_024.ckpt",24,NA,NA,NA,NA,NA,NA,"42:43.3",FALSE,"Seen target","DTI","Ion channel" @@ -588,7 +588,7 @@ "587",587,0,0.89040470123291,0.683724820613861,0.473561882972717,0.696051061153412,0.776923060417175,0.559560596942902,0.473561882972717,0.673987746238708,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"others_dti_tests","pha4090","[others_dti_tests]","others_dti_unseen_target.csv","COMPLETED","21364_27","10 days, 12:09:55.816040","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-49-47-738347_[ww,dti,others,large3]/20217_0-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_006.ckpt",6,NA,NA,NA,NA,NA,NA,"49:47.7",FALSE,"Unseen target","DTI","Others" "588",588,0,0.802232325077057,0.595907926559448,0.406159222126007,0.615702152252197,0.719526648521423,0.483068406581879,0.406159222126007,0.617180347442627,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"others_dti_tests","pha4090","[others_dti_tests]","others_dti_unseen_target.csv","COMPLETED","21364_26","8 days, 3:42:05.008392","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-46-17-854817_[ww,dti,others,small4]/20212_0-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"46:17.9",FALSE,"Unseen target","DTI","Others" "589",589,0,1.43062400817871,0.589094460010529,0.351539790630341,0.57264906167984,0.750295877456665,0.44032022356987,0.351539790630341,0.59175980091095,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"others_dti_tests","pha4090","[others_dti_tests]","others_dti_unseen_target.csv","COMPLETED","21364_25","21 days, 23:15:44.886017","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-46-17-854817_[ww,dti,others,small4]/20212_1-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,NA,NA,NA,NA,NA,NA,"46:17.9",FALSE,"Unseen target","DTI","Others" -"590",590,0,1.09176933765411,0.63909775018692,0.345729231834412,0.615139961242676,0.8011834025383,0.448717951774597,0.345729231834412,0.607444941997528,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"others_dti_tests","pha4090","[others_dti_tests]","others_dti_unseen_target.csv","COMPLETED","21364_22","10 days, 20:29:47.132263","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-48-36-845904_[ww,dti,others,deep_conv_dti]/20216-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"48:36.8",FALSE,"Unseen target","DTI","Others" +"590",590,0,1.09176933765411,0.63909775018692,0.345729231834412,0.615139961242676,0.8011834025383,0.448717951774597,0.345729231834412,0.607444941997528,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"others_dti_tests","pha4090","[others_dti_tests]","others_dti_unseen_target.csv","COMPLETED","21364_22","10 days, 20:29:47.132263","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-48-36-845904_[ww,dti,others,deep_conv_dti]/20216-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"48:36.8",FALSE,"Unseen target","DTI","Others" "591",591,0,0.919319987297058,0.683972895145416,0.352120846509933,0.635650217533112,0.834319531917572,0.464902192354202,0.352120846509933,0.619973599910736,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"others_dti_tests","pha4090","[others_dti_tests]","others_dti_unseen_target.csv","COMPLETED","21364_21","19 days, 2:53:28.632660","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-49-47-738347_[ww,dti,others,large3]/20217_2-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_032.ckpt",32,NA,NA,NA,NA,NA,NA,"49:47.7",FALSE,"Unseen target","DTI","Others" "592",592,0,0.971671342849731,0.717948734760284,0.439279496669769,0.639476418495178,0.824260354042053,0.54506129026413,0.439279496669769,0.664904832839966,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"others_dti_tests","pha4090","[others_dti_tests]","others_dti_unseen_target.csv","COMPLETED","21364_20","29 days, 15:31:47.398224","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_10-20-20-314070_[ww,dti,tcpi]/20724_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_027.ckpt",27,NA,NA,NA,NA,NA,NA,"20:20.3",FALSE,"Unseen target","DTI","Others" "593",593,0,0.274146169424057,0.874682903289795,0.933911144733429,0.956957757472992,0.850845396518707,0.903327226638794,0.933911144733429,0.958003282546997,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MGraphDTA",10,"others_dti_tests","pha4090","[others_dti_tests]","others_dti_seen_target.csv","COMPLETED","21364_19","27 days, 20:59:24.836884","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-46-17-854817_[ww,dti,others,small4]/20212_2-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=m_graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_008.ckpt",8,NA,NA,NA,NA,NA,NA,"46:17.9",FALSE,"Seen target","DTI","Others" @@ -596,7 +596,7 @@ "595",595,0,0.257385790348053,0.895562767982483,0.896533071994781,0.96150815486908,0.883454084396362,0.896047651767731,0.896533071994781,0.959439158439636,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","HyperAttentionDTI",10,"others_dti_tests","pha4090","[others_dti_tests]","others_dti_seen_target.csv","COMPLETED","21364_17","10 days, 16:19:15.301666","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-49-47-738347_[ww,dti,others,large3]/20217_0-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=hyper_attention_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_006.ckpt",6,NA,NA,NA,NA,NA,NA,"49:47.7",FALSE,"Seen target","DTI","Others" "596",596,0,0.472762554883957,0.825531899929047,0.735644638538361,0.880802392959595,0.826690793037415,0.778000593185425,0.735644638538361,0.870614171028137,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepDTA",10,"others_dti_tests","pha4090","[others_dti_tests]","others_dti_seen_target.csv","COMPLETED","21364_16","7 days, 23:55:54.084778","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-46-17-854817_[ww,dti,others,small4]/20212_0-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=deep_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_010.ckpt",10,NA,NA,NA,NA,NA,NA,"46:17.9",FALSE,"Seen target","DTI","Others" "597",597,0,0.490596055984497,0.781883180141449,0.710725903511047,0.857948422431946,0.778985500335693,0.744608402252197,0.710725903511047,0.846210956573486,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","GraphDTA",10,"others_dti_tests","pha4090","[others_dti_tests]","others_dti_seen_target.csv","COMPLETED","21364_15","22 days, 19:43:45.189972","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-46-17-854817_[ww,dti,others,small4]/20212_1-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=graph_dta;task=binary;trainer.max_epochs=50/checkpoints/epoch_049.ckpt",49,NA,NA,NA,NA,NA,NA,"46:17.9",FALSE,"Seen target","DTI","Others" -"598",598,0,0.230862364172935,0.914673924446106,0.911700963973999,0.970992565155029,0.905193209648132,0.913185000419617,0.911700963973999,0.967549324035644,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","DeepConvDTI-ECFP4",10,"others_dti_tests","pha4090","[others_dti_tests]","others_dti_seen_target.csv","COMPLETED","21364_12","11 days, 1:29:04.567108","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-48-36-845904_[ww,dti,others,deep_conv_dti]/20216-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"48:36.8",FALSE,"Seen target","DTI","Others" +"598",598,0,0.230862364172935,0.914673924446106,0.911700963973999,0.970992565155029,0.905193209648132,0.913185000419617,0.911700963973999,0.967549324035644,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary",DeepConvDTI,10,"others_dti_tests","pha4090","[others_dti_tests]","others_dti_seen_target.csv","COMPLETED","21364_12","11 days, 1:29:04.567108","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-48-36-845904_[ww,dti,others,deep_conv_dti]/20216-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=deep_conv_dti;task=binary;trainer.max_epochs=50/checkpoints/epoch_007.ckpt",7,NA,NA,NA,NA,NA,NA,"48:36.8",FALSE,"Seen target","DTI","Others" "599",599,0,0.317767918109894,0.884594142436981,0.867822289466858,0.947517395019531,0.873792290687561,0.876127958297729,0.867822289466858,0.943751096725464,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","MolTrans",10,"others_dti_tests","pha4090","[others_dti_tests]","others_dti_seen_target.csv","COMPLETED","21364_11","19 days, 5:56:57.098236","/gpfs/work/pha/tingli01/DeepScreen/log/train/multiruns/2023-12-11_09-49-47-738347_[ww,dti,others,large3]/20217_2-callbacks.early_stopping.patience=10;data.split=random;local=default;model.metrics=dti_metrics;preset=mol_trans;task=binary;trainer.max_epochs=50/checkpoints/epoch_032.ckpt",32,NA,NA,NA,NA,NA,NA,"49:47.7",FALSE,"Seen target","DTI","Others" "600",600,0,0.623962998390198,0.766500294208527,0.748645722866058,0.852123737335205,0.745772957801819,0.757467806339264,0.748645722866058,0.835862159729004,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_dti_v1/","random","[0.7,0.15,0.15]","dti_metrics","binary","TransformerCPI",10,"others_dti_tests","pha4090","[others_dti_tests]","others_dti_seen_target.csv","COMPLETED","21364_10","29 days, 1:58:25.380249","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_10-20-20-314070_[ww,dti,tcpi]/20724_0-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=transformer_cpi;task=binary;trainer.max_epochs=50/checkpoints/epoch_027.ckpt",27,NA,NA,NA,NA,NA,NA,"20:20.3",FALSE,"Seen target","DTI","Others" "601",601,0,1.27483296394348,NA,NA,NA,NA,NA,NA,NA,"/gpfs/work/pha/cadd/DeepScreen/data/webserver_data_v1/","","","dta_metrics","regression","TransformerCPI2",NA,"kinase_dta_tests","pha4090","[tcpi2,kinase,dta]","kinase_dta_seen_target.csv","COMPLETED","22189_1","66 days, 5:31:51.428833","/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-13_00-02-19-956038_[ww,dta,reduced_all,tfcpi2_lr1e5]/20514-callbacks.early_stopping.patience=10;data.split=random;local=gpu3090;model.metrics=dta_metrics;preset=transformer_cpi_2;task=regression;trainer.max_epochs=50/checkpoints/epoch_004.ckpt",4,1.27483296394348,0.581807732582092,0.285231053829193,NA,NA,NA,"",TRUE,"Seen target","DTA","Kinase"