Create conf_test_uncertainty.yaml

conf_test_uncertainty.yaml

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+input_mapping:
+  "%C":
+    label: "Enter the proportion of C"
+    comp_type: "Number"
+    precision: 5
+    example: [0.2, 0.6, 1.15]
+  "%Co":
+    label: "Enter the proportion of Co"
+    comp_type: "Number"
+    precision: 5
+    example: [5, 5, 10]
+  "%Cr":
+    label: "Enter the proportion of Cr"
+    comp_type: "Number"
+    precision: 5
+    example: [3.9, 3.9, 3.9]
+  "%V": 
+    label: "Enter the proportion of V"
+    comp_type: "Number"
+    precision: 5
+    example: [2.1, 2.1, 2.1]
+  "%Mo": 
+    label: "Enter the proportion of Mo"
+    comp_type: "Number"
+    precision: 5
+    example:  [5, 5, 5]
+  "%W": 
+    label: "Enter the proportion of W"
+    comp_type: "Number"
+    precision: 5
+    example: [1.2, 0.001, 1.2]
+  "Temperature_C": 
+    label: "Enter the heat treatment temperature"
+    comp_type: "Number"
+    precision: 5
+    example: [560, 550, 525]
+
+
+input_order:
+- keys: ["%C", "%Co", "%Cr", "%V", "%Mo", "%W"]
+  markdown: "Your alloy formula"
+- keys: ["Temperature_C"]
+  markdown: "Your heat treatment conditions"
+
+
+output_mapping:
+  # "M6C": 
+  #   label: "M6C"
+  #   comp_type: "Number"
+  #   precision: 2
+  # "M23C6": 
+  #   label: "M23C6"
+  #   comp_type: "Number"
+  #   precision: 2
+  # "FCCA1#2": 
+  #   label: "FCCA1#2"
+  #   comp_type: "Number"
+  #   precision: 2
+  # "M2C": 
+  #   label: "M2C"
+  #   comp_type: "Number"
+  #   precision: 2
+  # "MC - SHP": 
+  #   label: "MC - SHP"
+  #   comp_type: "Number"
+  #   precision: 2
+  # "MC ETA": 
+  #   label: "MC ETA"
+  #   comp_type: "Number"
+  #   precision: 2
+  # "%C matrice": 
+  #   label: "Element C in the matrix"
+  #   comp_type: "Number"
+  #   precision: 2
+  # "%Co matrice": 
+  #   label: "Element Co in the matrix"
+  #   comp_type: "Number"
+  #   precision: 2
+  # "%Cr matrice": 
+  #   label: "Element Cr in the matrix"
+  #   comp_type: "Number"
+  #   precision: 2
+  # "%V matrice": 
+  #   label: "Element V in the matrix"
+  #   comp_type: "Number"
+  #   precision: 2
+  # "%Mo matrice": 
+  #   label: "Element Mo in the matrix"
+  #   comp_type: "Number"
+  #   precision: 2
+  # "%W matrice": 
+  #   label: "Element W in the matrix"
+  #   comp_type: "Number"
+  #   precision: 2
+  # Hv: 
+  #   label: "Estimated alloy Hardness (HV)"
+  #   comp_type: "Number"
+  #   precision: 0
+  #   # is_target_column: True
+  # Hv_uncertainty:
+  #   label: "Confidence interval for hardness prediction (HV)"
+  #   comp_type: "Number"
+  #   precision: 0
+  "M6C": 
+    label: "M6C"
+    comp_type: "Text"
+  "M23C6": 
+    label: "M23C6"
+    comp_type: "Text"
+  "FCCA1#2": 
+    label: "FCCA1#2"
+    comp_type: "Text"
+  "M2C": 
+    label: "M2C"
+    comp_type: "Text"
+  "MC - SHP": 
+    label: "MC - SHP"
+    comp_type: "Text"
+  "MC ETA": 
+    label: "MC ETA"
+    comp_type: "Text"
+  "%C matrice": 
+    label: "Element C in the matrix"
+    comp_type: "Text"
+  "%Co matrice": 
+    label: "Element Co in the matrix"
+    comp_type: "Text"
+  "%Cr matrice": 
+    label: "Element Cr in the matrix"
+    comp_type: "Text"
+  "%V matrice": 
+    label: "Element V in the matrix"
+    comp_type: "Text"
+  "%Mo matrice": 
+    label: "Element Mo in the matrix"
+    comp_type: "Text"
+  "%W matrice": 
+    label: "Element W in the matrix"
+    comp_type: "Text"
+  Hv: 
+    label: "Estimated alloy Hardness (HV)"
+    comp_type: "Text"
+  Hv_uncertainty:
+    label: "Confidence interval for hardness prediction (HV)"
+    comp_type: "Text"
+
+# Output order must exclude the interpretation
+output_order: 
+- keys: ["%C matrice", "%Co matrice", "%Cr matrice", "%V matrice", "%Mo matrice", "%W matrice"]
+  markdown: "Your estimated matrix proportions"
+- keys: ["M6C", "M23C6", "FCCA1#2", "M2C", "MC - SHP", "MC ETA"]
+  markdown: "Your estimated phase proportions"
+- keys: ["Hv", "Hv_uncertainty"]
+  markdown: "Your estimated alloy hardness"
+
+
+
+interface_parameters:
+  additional_markdown:
+    page_title: "Alloy's properties prediction"
+    main_title: "Predict the hardness (Hv) of your alloy"
+    details: "This AI model provides the estimation of the hardness (Hv) of your alloy"
+    interpretation: "Results interpretation"  # Necessary only for prediction (useless for inverse design)
+  size:
+    input_column_scale: 0.2
+    input_column_min_width: 50
+
+
+inference:
+  inverse_design: False
+  show_interpretation: True
+  preprocessing: "alloy_preprocessing"
+  model_path: ""
+  model_path_constraints: ""
+  multiple_model_path:
+    "%C matrice": "./physics_models_all/%C matrice_lr0-001/model_%C matrice.h5"
+    "%Co matrice": "./physics_models_all/%Co matrice_lr0-001/model_%Co matrice.h5"
+    "%Cr matrice": "./physics_models_all/%Cr matrice_lr0-001/model_%Cr matrice.h5"
+    "%V matrice": "./physics_models_all/%V matrice_lr0-001/model_%V matrice.h5"
+    "%Mo matrice": "./physics_models_all/%Mo matrice_lr0-001/model_%Mo matrice.h5"
+    "%W matrice": "./physics_models_all/%W matrice_lr0-001/model_%W matrice.h5"
+    "M6C": "./physics_models_all/M6C_lr0-001/model_M6C.h5"
+    "M23C6": "./physics_models_all/M23C6_lr0-001/model_M23C6.h5"
+    "FCCA1#2": "./physics_models_all/FCCA1#2_lr0-001/model_FCCA1#2.h5"
+    "M2C": "./physics_models_all/M2C_lr0-001/model_M2C.h5"
+    # "MC - SHP": "./physics_models/MC - SHP_lr0-001/model_MC - SHP.h5"
+    "MC - SHP": "./physics_models_all/MC - SHP_rf/model_MC - SHP.pkl"
+    # "MC ETA": "./physics_models/MC ETA_lr0-001/model_MC ETA.h5"
+    "MC ETA": "./physics_models_all/MC ETA_rf/model_MC ETA.pkl"
+  encoder_path: ""
+  scaler_inputs_path: "./physics_models_all/%C matrice_lr0-001/minmax_scaler_inputs.pickle"
+  scaler_targets_path: ""
+  multiple_scaler_targets_path:
+    "%C matrice": "./physics_models_all/%C matrice_lr0-001/minmax_scaler_targets.pickle"
+    "%Co matrice": "./physics_models_all/%Co matrice_lr0-001/minmax_scaler_targets.pickle"
+    "%Cr matrice": "./physics_models_all/%Cr matrice_lr0-001/minmax_scaler_targets.pickle"
+    "%V matrice": "./physics_models_all/%V matrice_lr0-001/minmax_scaler_targets.pickle"
+    "%Mo matrice": "./physics_models_all/%Mo matrice_lr0-001/minmax_scaler_targets.pickle"
+    "%W matrice": "./physics_models_all/%W matrice_lr0-001/minmax_scaler_targets.pickle"
+    "M6C": "./physics_models_all/M6C_lr0-001/minmax_scaler_targets.pickle"
+    "M23C6": "./physics_models_all/M23C6_lr0-001/minmax_scaler_targets.pickle"
+    "FCCA1#2": "./physics_models_all/FCCA1#2_lr0-001/minmax_scaler_targets.pickle"
+    "M2C": "./physics_models_all/M2C_lr0-001/minmax_scaler_targets.pickle"
+    # "MC - SHP": "./physics_models/MC - SHP_lr0-001/minmax_scaler_targets.pickle"
+    "MC - SHP": "./physics_models_all/MC - SHP_rf/minmax_scaler_targets.pickle"
+    # "MC ETA": "./physics_models/MC ETA_lr0-001/minmax_scaler_targets.pickle"
+    "MC ETA": "./physics_models_all/MC ETA_rf/minmax_scaler_targets.pickle"
+  explainer_path: ""
+  multiple_explainer_path: {}
+    # "%C matrice": "./physics_models/%C matrice_lr0-001/explainer.bz2"
+    # "%Co matrice": "./physics_models/%Co matrice_lr0-001/explainer.bz2"
+    # "%Cr matrice": "./physics_models/%Cr matrice_lr0-001/explainer.bz2"
+    # "%V matrice": "./physics_models/%V matrice_lr0-001/explainer.bz2"
+    # "%Mo matrice": "./physics_models/%Mo matrice_lr0-001/explainer.bz2"
+    # "%W matrice": "./physics_models/%W matrice_lr0-001/explainer.bz2"
+    # "M6C": "./physics_models/M6C_lr0-001/explainer.bz2"
+    # "M23C6": "./physics_models/M23C6_lr0-001/explainer.bz2"
+    # "FCCA1#2": "./physics_models/FCCA1#2_lr0-001/explainer.bz2"
+    # "M2C": "./physics_models/M2C_lr0-001/explainer.bz2"
+    # "MC - SHP": "./physics_models/MC - SHP_lr0-001/explainer.bz2"
+    # "MC ETA": "./physics_models/MC ETA_lr0-001/explainer.bz2"
+  num_iterations: 0
+  final_prediction:
+    target_cols: ["Hv"]
+    # model_path: "./physics_models/Hv_lr0-001/model_Hv.h5"
+    # model_path: "./m_models/hardness_physics2/ensemble_model.pkl"
+    model_path: "./main_models/new_100_hardness_physics/ensemble_model.pkl"
+    # model_path: "./m_models/hardness_physics3/ensemble_model.pkl"
+    multiple_model_path: False
+    encoder_path: ""
+    scaler_inputs_path: "./main_models/new_100_hardness_physics/seed0/minmax_scaler_inputs.pickle"
+    scaler_targets_path: "./main_models/new_100_hardness_physics/seed0/minmax_scaler_targets.pickle"
+    # explainer_path: "./physics_models/Hv_lr0-001/explainer.bz2"
+    explainer_path: "./main_models/new_100_hardness_physics/explainer.bz2"
+    uncertainty_prediction: True
+      # model_path: "./test_models3/"
+      # model_name: "model_hardness.h5"
+    columns_to_mask: ["density", "young_modulus", "valence_electron_concentration", "configuration_entropy", "electronegativity"]
+
+
+domain_space:
+  uncertainty_space_dict:
+    "%C":
+      "min": 0
+      "max": 2
+      "step": 0.1
+      "step_display": 0.1
+      "value": 0.5
+    "%Co":
+      "min": 2
+      "max": 15 
+      # "max": 3
+      "step": 1
+      "step_display": 0.1
+      "value": 10
+      # "value": 2
+    "%Cr":
+      "min": 1.9
+      "max": 5.5
+      # "max": 2.4
+      "step": 0.5
+      "step_display": 0.1
+      "value": 3.9
+      # "value": 1.9
+    "%V": 
+      "min": 1.1
+      "max": 3.5
+      # "max": 1.6
+      "step": 0.5
+      "step_display": 0.1
+      "value": 2.1
+      # "value": 1.1
+    "%Mo":
+      "min": 3
+      "max": 7
+      "step": 1
+      "step_display": 0.1
+      "value": 5
+    "%W":
+      "min": 0
+      "max": 4
+      "step": 0.5
+      "step_display": 0.1
+      "value": 3
+  explored_space_dict:
+    "%C":
+      min: 0.15
+      max: 1.25
+    "%Co":
+      min: 5
+      max: 15
+    "%Cr":
+      min: 3.9
+      max: 3.9
+    "%V":
+      min: 2.1
+      max: 2.1
+    "%Mo":
+      min: 5
+      max: 5
+    "%W":
+      min: 0.001
+      max: 3.1
+  additional_trace_name: "Prediction input point"
+  design_space_path: "./df_uncertainty_space_vl2_scaled.csv"
+
+webapp:
+  server_port: 7863