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@@ -35,3 +35,5 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 *tfevents* filter=lfs diff=lfs merge=lfs -text
 data/drug_libraries/drugbank_human_py_annot.csv filter=lfs diff=lfs merge=lfs -text
 resources/checkpoints/deep_dta-binary-general.ckpt.bak filter=lfs diff=lfs merge=lfs -text
+data/benchmarks/all_families_reduced_dta_train.csv filter=lfs diff=lfs merge=lfs -text
+data/benchmarks/all_families_reduced_dti_train.csv filter=lfs diff=lfs merge=lfs -text

data/benchmarks/target_identification.csv

@@ -1,7 +1,7 @@
 "","best_epoch","callbacks.early_stopping.patience","ckpt_path","data.data_dir","data.data_file","data.train_val_test_split","data.split","job_id","job_status","local","model.metrics","preset","step","sweep","tags","task","AUPRC","AUROC","Accuracy0_5","Accuracy0_8","Accuracy0_85","Accuracy0_9","Accuracy0_95","F1","F1Score0_5","F1Score0_8","F1Score0_85","F1Score0_9","F1Score0_95","Precision","Precision0_5","Precision0_8","Precision0_85","Precision0_9","Precision0_95","Recall","Recall0_5","Recall0_8","Recall0_85","Recall0_9","Recall0_95","Sensitivity","Sensitivity0_5","Sensitivity0_8","Sensitivity0_85","Sensitivity0_9","Sensitivity0_95","Specificity","Specificity0_5","Specificity0_8","Specificity0_85","Specificity0_9","Specificity0_95","loss","time","wall_time","CI","Mean.squared.error","Pearson","Scenario","Task"
 "1",6,10,"/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_17-21-30-136389_[ww,dti,reduced_all,drugvqa]/20779-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=drug_vqa;task=binary;trainer.max_epochs=50/checkpoints/epoch_006.ckpt","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dti_seen_drug.csv","[0.7,0.15,0.15]","random","23053_1","COMPLETED","pha4090","ww_dti_metrics.yaml","DrugVQA-Seq",0,"all_dti_tests","[all,dti,drug_tests]","binary",0.0690410062670707,0.700996935367584,0.956888675689697,0.972855865955353,0.973312020301819,0.973312020301819,0.973312020301819,0.0689655169844627,0.0689655169844627,0,0,0,0,0.0813953503966331,0.0813953503966331,0,0,0,0,0.0598290599882602,0.0598290599882602,0,0,0,0,0.0598290599882602,0.0598290599882602,0,0,0,0,0.981485843658447,0.981485843658447,0.999531269073486,1,1,1,0.169886931777,"21:30.1","10 days, 3:16:54.456940",NA,NA,NA,"Seen drug","DTI"
 "2",16,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dti_seen_drug.csv","[0.7,0.15,0.15]","random","23053_3","COMPLETED","pha4090","ww_dti_metrics.yaml","DeepDTA",0,"all_dti_tests","[all,dti,drug_tests]","binary",0.503262639045715,0.885722041130066,0.977645993232727,0.980611324310303,0.980839431285858,0.980839431285858,0.980155110359192,0.467391312122345,0.467391312122345,0.472049683332443,0.468354433774948,0.468354433774948,0.423841059207916,0.641791045665741,0.641791045665741,0.863636374473572,0.902438998222351,0.902438998222351,0.941176474094391,0.367521375417709,0.367521375417709,0.324786335229874,0.316239327192307,0.316239327192307,0.273504287004471,0.367521375417709,0.367521375417709,0.324786335229874,0.316239327192307,0.316239327192307,0.273504287004471,0.994375467300415,0.994375467300415,0.998593866825104,0.999062597751617,0.999062597751617,0.999531269073486,0.0808372721076011,"57:25.5","10 days, 10:56:23.370209",NA,NA,NA,"Seen drug","DTI"
-"3",13,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dti_seen_drug.csv","[0.7,0.15,0.15]","random","23053_6","COMPLETED","pha4090","ww_dti_metrics.yaml","DeepConvDTI-ECFP4",0,"all_dti_tests","[all,dti,drug_tests]","binary",0.595377027988434,0.898907124996185,0.982664227485657,0.981751799583435,0.981523752212524,0.980611324310303,0.981067538261414,0.58695650100708,0.58695650100708,0.512195110321045,0.503067493438721,0.458598732948303,0.457516342401505,0.805970132350922,0.805970132350922,0.893617033958435,0.89130437374115,0.899999976158142,0.972222208976746,0.461538463830948,0.461538463830948,0.358974367380142,0.350427359342575,0.307692319154739,0.299145311117172,0.461538463830948,0.461538463830948,0.358974367380142,0.350427359342575,0.307692319154739,0.299145311117172,0.996953368186951,0.996953368186951,0.998828232288361,0.998828232288361,0.999062597751617,0.999765634536743,0.0703944489359855,"57:25.5","13 days, 16:35:46.419525",NA,NA,NA,"Seen drug","DTI"
+"3",13,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dti_seen_drug.csv","[0.7,0.15,0.15]","random","23053_6","COMPLETED","pha4090","ww_dti_metrics.yaml",DeepConvDTI,0,"all_dti_tests","[all,dti,drug_tests]","binary",0.595377027988434,0.898907124996185,0.982664227485657,0.981751799583435,0.981523752212524,0.980611324310303,0.981067538261414,0.58695650100708,0.58695650100708,0.512195110321045,0.503067493438721,0.458598732948303,0.457516342401505,0.805970132350922,0.805970132350922,0.893617033958435,0.89130437374115,0.899999976158142,0.972222208976746,0.461538463830948,0.461538463830948,0.358974367380142,0.350427359342575,0.307692319154739,0.299145311117172,0.461538463830948,0.461538463830948,0.358974367380142,0.350427359342575,0.307692319154739,0.299145311117172,0.996953368186951,0.996953368186951,0.998828232288361,0.998828232288361,0.999062597751617,0.999765634536743,0.0703944489359855,"57:25.5","13 days, 16:35:46.419525",NA,NA,NA,"Seen drug","DTI"
 "4",9,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dti_seen_drug.csv","[0.7,0.15,0.15]","random","23053_2","COMPLETED","pha4090","ww_dti_metrics.yaml","HyperAttentionDTI",0,"all_dti_tests","[all,dti,drug_tests]","binary",0.614967584609985,0.915949046611786,0.981523752212524,0.982436120510101,0.982436120510101,0.982436120510101,0.98197990655899,0.60098522901535,0.60098522901535,0.554913282394409,0.549707591533661,0.533333361148834,0.496815294027328,0.709302306175232,0.709302306175232,0.857142865657806,0.870370388031006,0.916666686534882,0.975000023841858,0.52136754989624,0.52136754989624,0.410256415605545,0.401709407567978,0.376068383455276,0.333333343267441,0.52136754989624,0.52136754989624,0.410256415605545,0.401709407567978,0.376068383455276,0.333333343267441,0.994141101837158,0.994141101837158,0.99812513589859,0.998359501361847,0.999062597751617,0.999765634536743,0.0688010901212692,"57:25.5","16 days, 22:10:01.858521",NA,NA,NA,"Seen drug","DTI"
 "5",47,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dti_seen_drug.csv","[0.7,0.15,0.15]","random","23053_5","COMPLETED","pha4090","ww_dti_metrics.yaml","GraphDTA",0,"all_dti_tests","[all,dti,drug_tests]","binary",0.225128844380379,0.855026364326477,0.955748200416565,0.972399652004242,0.973312020301819,0.973540127277374,0.974680662155151,0.2421875,0.2421875,0.176870748400688,0.145985394716263,0.121212124824524,0.112000003457069,0.22302158176899,0.22302158176899,0.433333337306976,0.5,0.533333361148834,0.875,0.264957278966904,0.264957278966904,0.111111111938953,0.0854700878262519,0.0683760717511177,0.0598290599882602,0.264957278966904,0.264957278966904,0.111111111938953,0.0854700878262519,0.0683760717511177,0.0598290599882602,0.974689483642578,0.974689483642578,0.996015965938568,0.997656404972076,0.998359501361847,0.999765634536743,0.138863265514374,"57:25.5","29 days, 23:36:19.714966",NA,NA,NA,"Seen drug","DTI"
 "6",6,10,"/gpfs/work/pha/cadd/DeepScreen/log/train/multiruns/2023-12-14_17-21-30-136389_[ww,dti,reduced_all,drugvqa]/20779-callbacks.early_stopping.patience=10;data.split=random;local=pha4090;model.metrics=dti_metrics;preset=drug_vqa;task=binary;trainer.max_epochs=50/checkpoints/epoch_006.ckpt","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dti_unseen_drug.csv","[0.7,0.15,0.15]","random","23053_11","COMPLETED","pha4090","ww_dti_metrics.yaml","DrugVQA-Seq",0,"all_dti_tests","[all,dti,drug_tests]","binary",0.344723045825958,0.608466029167175,0.701462745666504,0.742464542388916,0.737367033958435,0.737145364284515,0.737145364284515,0.255389720201492,0.255389720201492,0.0703999996185302,0.0116763971745967,0,0,0.370786517858505,0.370786517858505,0.6875,0.538461565971375,0,0,0.194772347807884,0.194772347807884,0.0370994955301284,0.0059021920897066,0,0,0.194772347807884,0.194772347807884,0.0370994955301284,0.0059021920897066,0,0,0.882140696048737,0.882140696048737,0.993986785411835,0.998196005821228,1,1,0.605904340744019,"21:30.1","9 days, 8:53:52.095337",NA,NA,NA,"Unseen drug","DTI"
@@ -11,7 +11,7 @@
 "10",9,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dti_unseen_drug.csv","[0.7,0.15,0.15]","random","23053_12","COMPLETED","pha4090","ww_dti_metrics.yaml","HyperAttentionDTI",0,"all_dti_tests","[all,dti,drug_tests]","binary",0.465059816837311,0.750284075737,0.69991135597229,0.74335104227066,0.743129432201385,0.739583313465118,0.73758864402771,0.533746540546417,0.533746540546417,0.37473002076149,0.296296298503876,0.197952225804329,0.0934150069952011,0.451105922460556,0.451105922460556,0.521021008491516,0.529284179210663,0.519713282585144,0.508333325386047,0.65345698595047,0.65345698595047,0.292580097913742,0.205733552575111,0.122259698808193,0.0514333881437778,0.65345698595047,0.65345698595047,0.292580097913742,0.205733552575111,0.122259698808193,0.0514333881437778,0.716476261615753,0.716476261615753,0.904088973999023,0.934756457805634,0.959711372852325,0.982261002063751,0.616264045238495,"57:25.5","16 days, 0:45:08.198547",NA,NA,NA,"Unseen drug","DTI"
 "11",10,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dti_seen_drug.csv","[0.7,0.15,0.15]","random","23053_8","COMPLETED","pha4090","ww_dti_metrics.yaml","MGraphDTA",0,"all_dti_tests","[all,dti,drug_tests]","binary",0.551919281482697,0.899777412414551,0.982208013534546,0.981295645236969,0.980839431285858,0.980839431285858,0.980155110359192,0.566666662693024,0.566666662693024,0.481012672185898,0.461538463830948,0.461538463830948,0.423841059207916,0.809523820877075,0.809523820877075,0.926829278469086,0.923076927661896,0.923076927661896,0.941176474094391,0.435897439718246,0.435897439718246,0.324786335229874,0.307692319154739,0.307692319154739,0.273504287004471,0.435897439718246,0.435897439718246,0.324786335229874,0.307692319154739,0.307692319154739,0.273504287004471,0.997187733650208,0.997187733650208,0.99929690361023,0.99929690361023,0.99929690361023,0.999531269073486,0.0721878111362457,"57:25.5","36 days, 10:15:50.111389",NA,NA,NA,"Seen drug","DTI"
 "12",26,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dti_unseen_drug.csv","[0.7,0.15,0.15]","random","23053_10","COMPLETED","pha4090","ww_dti_metrics.yaml","TransformerCPI",0,"all_dti_tests","[all,dti,drug_tests]","binary",0.42871817946434,0.707051157951355,0.686613500118256,0.73692375421524,0.743794322013855,0.742021262645721,0.736702144145966,0.479381442070007,0.479381442070007,0.412085205316544,0.381156325340271,0.330264657735825,0.202684566378593,0.425490200519562,0.425490200519562,0.499399751424789,0.521994113922119,0.519927561283112,0.496710538864136,0.54890388250351,0.54890388250351,0.350758850574493,0.300168633460998,0.241989880800247,0.127318724989891,0.54890388250351,0.54890388250351,0.350758850574493,0.300168633460998,0.241989880800247,0.127318724989891,0.735718607902527,0.735718607902527,0.874624192714691,0.901984393596649,0.920324742794037,0.953998804092407,0.743992626667023,"","42 days, 5:02:53.542786",NA,NA,NA,"Unseen drug","DTI"
-"13",13,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dti_unseen_drug.csv","[0.7,0.15,0.15]","random","23053_16","COMPLETED","pha4090","ww_dti_metrics.yaml","DeepConvDTI-ECFP4",0,"all_dti_tests","[all,dti,drug_tests]","binary",0.49242377281189,0.736892342567444,0.718085110187531,0.758421957492828,0.759530127048492,0.759086906909943,0.747340440750122,0.509259283542633,0.509259283542633,0.416488230228424,0.369552582502365,0.313329130411148,0.173913046717644,0.469416797161102,0.469416797161102,0.570381224155426,0.594392538070679,0.624685168266296,0.618556678295135,0.556492388248444,0.556492388248444,0.327993243932724,0.268128156661987,0.209106236696243,0.10118044167757,0.556492388248444,0.556492388248444,0.327993243932724,0.268128156661987,0.209106236696243,0.10118044167757,0.77570652961731,0.77570652961731,0.911906182765961,0.934756457805634,0.95520144701004,0.977751076221466,0.635656177997589,"57:25.5","13 days, 6:39:36.940155",NA,NA,NA,"Unseen drug","DTI"
+"13",13,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dti_unseen_drug.csv","[0.7,0.15,0.15]","random","23053_16","COMPLETED","pha4090","ww_dti_metrics.yaml",DeepConvDTI,0,"all_dti_tests","[all,dti,drug_tests]","binary",0.49242377281189,0.736892342567444,0.718085110187531,0.758421957492828,0.759530127048492,0.759086906909943,0.747340440750122,0.509259283542633,0.509259283542633,0.416488230228424,0.369552582502365,0.313329130411148,0.173913046717644,0.469416797161102,0.469416797161102,0.570381224155426,0.594392538070679,0.624685168266296,0.618556678295135,0.556492388248444,0.556492388248444,0.327993243932724,0.268128156661987,0.209106236696243,0.10118044167757,0.556492388248444,0.556492388248444,0.327993243932724,0.268128156661987,0.209106236696243,0.10118044167757,0.77570652961731,0.77570652961731,0.911906182765961,0.934756457805634,0.95520144701004,0.977751076221466,0.635656177997589,"57:25.5","13 days, 6:39:36.940155",NA,NA,NA,"Unseen drug","DTI"
 "14",31,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dti_seen_drug.csv","[0.7,0.15,0.15]","random","23053_9","COMPLETED","pha4090","ww_dti_metrics.yaml","DrugBAN",0,"all_dti_tests","[all,dti,drug_tests]","binary",0.543344795703888,0.859717547893524,0.978330314159393,0.981751799583435,0.981523752212524,0.981751799583435,0.98197990655899,0.522613048553467,0.522613048553467,0.529411792755127,0.520710051059723,0.518072307109833,0.509316742420197,0.634146332740784,0.634146332740784,0.849056601524353,0.846153855323792,0.877551019191742,0.931818187236786,0.444444447755814,0.444444447755814,0.384615391492844,0.376068383455276,0.367521375417709,0.350427359342575,0.444444447755814,0.444444447755814,0.384615391492844,0.376068383455276,0.367521375417709,0.350427359342575,0.992969274520874,0.992969274520874,0.99812513589859,0.99812513589859,0.998593866825104,0.99929690361023,0.0934602916240692,"57:25.5","49 days, 21:22:10.245209",NA,NA,NA,"Seen drug","DTI"
 "15",47,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dti_unseen_drug.csv","[0.7,0.15,0.15]","random","23053_15","COMPLETED","pha4090","ww_dti_metrics.yaml","GraphDTA",0,"all_dti_tests","[all,dti,drug_tests]","binary",0.469071835279465,0.708884179592133,0.71298760175705,0.755319178104401,0.753102838993073,0.751329779624939,0.748448610305786,0.436221152544022,0.436221152544022,0.25101763010025,0.204285711050034,0.174999997019768,0.136882126331329,0.450945109128952,0.450945109128952,0.642361104488373,0.668224275112152,0.683908045291901,0.69767439365387,0.422428339719772,0.422428339719772,0.155986502766609,0.120573356747627,0.100337266921997,0.0758853256702423,0.422428339719772,0.422428339719772,0.155986502766609,0.120573356747627,0.100337266921997,0.0758853256702423,0.816596508026123,0.816596508026123,0.969031870365143,0.978653013706207,0.983463644981384,0.988274216651916,0.621026337146759,"57:25.5","27 days, 11:31:39.398804",NA,NA,NA,"Unseen drug","DTI"
 "16",10,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dti_unseen_drug.csv","[0.7,0.15,0.15]","random","23053_18","COMPLETED","pha4090","ww_dti_metrics.yaml","MGraphDTA",0,"all_dti_tests","[all,dti,drug_tests]","binary",0.396686911582947,0.713252246379852,0.675310254096985,0.710328042507172,0.719193279743195,0.724069178104401,0.728501796722412,0.497771680355072,0.497771680355072,0.299946427345276,0.234441086649895,0.180381834506988,0.0932642519474029,0.419410735368729,0.419410735368729,0.411160051822662,0.413646042346954,0.41141140460968,0.381818175315857,0.612141668796539,0.612141668796539,0.236087694764137,0.163575038313866,0.115514330565929,0.0531197302043437,0.612141668796539,0.612141668796539,0.236087694764137,0.163575038313866,0.115514330565929,0.0531197302043437,0.697835266590118,0.697835266590118,0.879434764385223,0.917318105697632,0.941070377826691,0.96933251619339,0.69130665063858,"57:25.5","31 days, 16:37:07.807617",NA,NA,NA,"Unseen drug","DTI"
@@ -22,11 +22,11 @@
 "21",16,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dta_seen_drug.csv","[0.7,0.15,0.15]","random","23093_7","COMPLETED","pha4090","dta_metrics","DrugVQA-Seq",0,"all_dta_tests","[all,dta,drug_tests]","regression",NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,1.3116888999939,"20:53.6","10 days, 1:27:24.969177",0.68491929769516,1.30220198631287,0.545060396194458,"Seen drug","DTA"
 "22",49,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dta_seen_drug.csv","[0.7,0.15,0.15]","random","23093_4","COMPLETED","pha4090","dta_metrics","DeepDTA",0,"all_dta_tests","[all,dta,drug_tests]","regression",NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,0.832625567913055,"00:01.6","10 days, 17:08:35.142059",0.77319198846817,0.832625567913055,0.748486399650574,"Seen drug","DTA"
 "23",47,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dta_seen_drug.csv","[0.7,0.15,0.15]","random","23093_1","COMPLETED","pha4090","dta_metrics","HyperAttentionDTI",0,"all_dta_tests","[all,dta,drug_tests]","regression",NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,0.612003982067108,"00:01.6","13 days, 23:28:01.375122",0.817665696144104,0.612003982067108,0.817733287811279,"Seen drug","DTA"
-"24",43,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dta_seen_drug.csv","[0.7,0.15,0.15]","random","23093_3","COMPLETED","pha4090","dta_metrics","DeepConvDTI-ECFP4",0,"all_dta_tests","[all,dta,drug_tests]","regression",NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,0.575679421424866,"00:01.6","14 days, 22:17:57.806854",0.819308221340179,0.575679421424866,0.831977784633636,"Seen drug","DTA"
+"24",43,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dta_seen_drug.csv","[0.7,0.15,0.15]","random","23093_3","COMPLETED","pha4090","dta_metrics",DeepConvDTI,0,"all_dta_tests","[all,dta,drug_tests]","regression",NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,0.575679421424866,"00:01.6","14 days, 22:17:57.806854",0.819308221340179,0.575679421424866,0.831977784633636,"Seen drug","DTA"
 "25",2,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dta_seen_drug.csv","[0.7,0.15,0.15]","random","23093_5","COMPLETED","pha4090","dta_metrics","GraphDTA",0,"all_dta_tests","[all,dta,drug_tests]","regression",NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,1.34763443470001,"00:01.6","31 days, 13:04:23.987732",0.678197979927063,1.34763443470001,0.52882581949234,"Seen drug","DTA"
 "26",47,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dta_unseen_drug.csv","[0.7,0.15,0.15]","random","23093_11","COMPLETED","pha4090","dta_metrics","HyperAttentionDTI",0,"all_dta_tests","[all,dta,drug_tests]","regression",NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,0.725742757320404,"00:01.6","14 days, 15:57:25.676422",0.702902257442474,0.725742757320404,0.741657495498657,"Unseen drug","DTA"
 "27",43,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dta_seen_drug.csv","[0.7,0.15,0.15]","random","23093_2","COMPLETED","pha4090","dta_metrics","MGraphDTA",0,"all_dta_tests","[all,dta,drug_tests]","regression",NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,0.603051900863647,"00:01.6","38 days, 2:33:24.455566",0.810328841209412,0.603051900863647,0.81572425365448,"Seen drug","DTA"
-"28",43,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dta_unseen_drug.csv","[0.7,0.15,0.15]","random","23093_13","COMPLETED","pha4090","dta_metrics","DeepConvDTI-ECFP4",0,"all_dta_tests","[all,dta,drug_tests]","regression",NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,0.654964625835419,"00:01.6","13 days, 8:21:24.033966",0.763156294822693,0.654964625835419,0.77294260263443,"Unseen drug","DTA"
+"28",43,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dta_unseen_drug.csv","[0.7,0.15,0.15]","random","23093_13","COMPLETED","pha4090","dta_metrics",DeepConvDTI,0,"all_dta_tests","[all,dta,drug_tests]","regression",NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,0.654964625835419,"00:01.6","13 days, 8:21:24.033966",0.763156294822693,0.654964625835419,0.77294260263443,"Unseen drug","DTA"
 "29",46,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dta_seen_drug.csv","[0.7,0.15,0.15]","random","23093_0","COMPLETED","pha4090","dta_metrics","MolTrans",0,"all_dta_tests","[all,dta,drug_tests]","regression",NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,0.933479130268097,"00:01.6","51 days, 23:54:48.599396",0.753253519535065,0.933479130268097,0.703501105308533,"Seen drug","DTA"
 "30",49,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dta_unseen_drug.csv","[0.7,0.15,0.15]","random","23093_14","COMPLETED","pha4090","dta_metrics","DeepDTA",0,"all_dta_tests","[all,dta,drug_tests]","regression",NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,1.27544939517975,"00:01.6","10 days, 12:13:33.942719",0.619203448295593,1.27544939517975,0.515856266021729,"Unseen drug","DTA"
 "31",23,10,"/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","/gpfs/work/pha/cadd/DeepScreen/data/webserver_all_families_v1/","all_families_dta_seen_drug.csv","[0.7,0.15,0.15]","random","23093_6","COMPLETED","pha4090","dta_metrics","DrugBAN",0,"all_dta_tests","[all,dta,drug_tests]","regression",NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,0.889843583106995,"00:01.6","53 days, 18:04:08.345947",0.760585784912109,0.889843583106995,0.727556169033051,"Seen drug","DTA"