workbench 0.8.174__py3-none-any.whl → 0.8.227__py3-none-any.whl

workbench/model_scripts/scikit_learn/generated_model_script.py

@@ -4,11 +4,11 @@ None
 # Template Placeholders
 TEMPLATE_PARAMS = {
     "model_type": "regressor",
-    "target_column": "solubility",
-    "feature_list": ['molwt', 'mollogp', 'molmr', 'heavyatomcount', 'numhacceptors', 'numhdonors', 'numheteroatoms', 'numrotatablebonds', 'numvalenceelectrons', 'numaromaticrings', 'numsaturatedrings', 'numaliphaticrings', 'ringcount', 'tpsa', 'labuteasa', 'balabanj', 'bertzct'],
+    "target_column": "udm_asy_res_efflux_ratio",
+    "feature_list": ['chi2v', 'fr_sulfone', 'chi1v', 'bcut2d_logplow', 'fr_piperzine', 'kappa3', 'smr_vsa1', 'slogp_vsa5', 'fr_ketone_topliss', 'fr_sulfonamd', 'fr_imine', 'fr_benzene', 'fr_ester', 'chi2n', 'labuteasa', 'peoe_vsa2', 'smr_vsa6', 'bcut2d_chglo', 'fr_sh', 'peoe_vsa1', 'fr_allylic_oxid', 'chi4n', 'fr_ar_oh', 'fr_nh0', 'fr_term_acetylene', 'slogp_vsa7', 'slogp_vsa4', 'estate_vsa1', 'vsa_estate4', 'numbridgeheadatoms', 'numheterocycles', 'fr_ketone', 'fr_morpholine', 'fr_guanido', 'estate_vsa2', 'numheteroatoms', 'fr_nitro_arom_nonortho', 'fr_piperdine', 'nocount', 'numspiroatoms', 'fr_aniline', 'fr_thiophene', 'slogp_vsa10', 'fr_amide', 'slogp_vsa2', 'fr_epoxide', 'vsa_estate7', 'fr_ar_coo', 'fr_imidazole', 'fr_nitrile', 'fr_oxazole', 'numsaturatedrings', 'fr_pyridine', 'fr_hoccn', 'fr_ndealkylation1', 'numaliphaticheterocycles', 'fr_phenol', 'maxpartialcharge', 'vsa_estate5', 'peoe_vsa13', 'minpartialcharge', 'qed', 'fr_al_oh', 'slogp_vsa11', 'chi0n', 'fr_bicyclic', 'peoe_vsa12', 'fpdensitymorgan1', 'fr_oxime', 'molwt', 'fr_dihydropyridine', 'smr_vsa5', 'peoe_vsa5', 'fr_nitro', 'hallkieralpha', 'heavyatommolwt', 'fr_alkyl_halide', 'peoe_vsa8', 'fr_nhpyrrole', 'fr_isocyan', 'bcut2d_chghi', 'fr_lactam', 'peoe_vsa11', 'smr_vsa9', 'tpsa', 'chi4v', 'slogp_vsa1', 'phi', 'bcut2d_logphi', 'avgipc', 'estate_vsa11', 'fr_coo', 'bcut2d_mwhi', 'numunspecifiedatomstereocenters', 'vsa_estate10', 'estate_vsa8', 'numvalenceelectrons', 'fr_nh2', 'fr_lactone', 'vsa_estate1', 'estate_vsa4', 'numatomstereocenters', 'vsa_estate8', 'fr_para_hydroxylation', 'peoe_vsa3', 'fr_thiazole', 'peoe_vsa10', 'fr_ndealkylation2', 'slogp_vsa12', 'peoe_vsa9', 'maxestateindex', 'fr_quatn', 'smr_vsa7', 'minestateindex', 'numaromaticheterocycles', 'numrotatablebonds', 'fr_ar_nh', 'fr_ether', 'exactmolwt', 'fr_phenol_noorthohbond', 'slogp_vsa3', 'fr_ar_n', 'sps', 'fr_c_o_nocoo', 'bertzct', 'peoe_vsa7', 'slogp_vsa8', 'numradicalelectrons', 'molmr', 'fr_tetrazole', 'numsaturatedcarbocycles', 'bcut2d_mrhi', 'kappa1', 'numamidebonds', 'fpdensitymorgan2', 'smr_vsa8', 'chi1n', 'estate_vsa6', 'fr_barbitur', 'fr_diazo', 'kappa2', 'chi0', 'bcut2d_mrlow', 'balabanj', 'peoe_vsa4', 'numhacceptors', 'fr_sulfide', 'chi3n', 'smr_vsa2', 'fr_al_oh_notert', 'fr_benzodiazepine', 'fr_phos_ester', 'fr_aldehyde', 'fr_coo2', 'estate_vsa5', 'fr_prisulfonamd', 'numaromaticcarbocycles', 'fr_unbrch_alkane', 'fr_urea', 'fr_nitroso', 'smr_vsa10', 'fr_c_s', 'smr_vsa3', 'fr_methoxy', 'maxabspartialcharge', 'slogp_vsa9', 'heavyatomcount', 'fr_azide', 'chi3v', 'smr_vsa4', 'mollogp', 'chi0v', 'fr_aryl_methyl', 'fr_nh1', 'fpdensitymorgan3', 'fr_furan', 'fr_hdrzine', 'fr_arn', 'numaromaticrings', 'vsa_estate3', 'fr_azo', 'fr_halogen', 'estate_vsa9', 'fr_hdrzone', 'numhdonors', 'fr_alkyl_carbamate', 'fr_isothiocyan', 'minabspartialcharge', 'fr_al_coo', 'ringcount', 'chi1', 'estate_vsa7', 'fr_nitro_arom', 'vsa_estate9', 'minabsestateindex', 'maxabsestateindex', 'vsa_estate6', 'estate_vsa10', 'estate_vsa3', 'fr_n_o', 'fr_amidine', 'fr_thiocyan', 'fr_phos_acid', 'fr_c_o', 'fr_imide', 'numaliphaticrings', 'peoe_vsa6', 'vsa_estate2', 'nhohcount', 'numsaturatedheterocycles', 'slogp_vsa6', 'peoe_vsa14', 'fractioncsp3', 'bcut2d_mwlow', 'numaliphaticcarbocycles', 'fr_priamide', 'nacid', 'nbase', 'naromatom', 'narombond', 'sz', 'sm', 'sv', 'sse', 'spe', 'sare', 'sp', 'si', 'mz', 'mm', 'mv', 'mse', 'mpe', 'mare', 'mp', 'mi', 'xch_3d', 'xch_4d', 'xch_5d', 'xch_6d', 'xch_7d', 'xch_3dv', 'xch_4dv', 'xch_5dv', 'xch_6dv', 'xch_7dv', 'xc_3d', 'xc_4d', 'xc_5d', 'xc_6d', 'xc_3dv', 'xc_4dv', 'xc_5dv', 'xc_6dv', 'xpc_4d', 'xpc_5d', 'xpc_6d', 'xpc_4dv', 'xpc_5dv', 'xpc_6dv', 'xp_0d', 'xp_1d', 'xp_2d', 'xp_3d', 'xp_4d', 'xp_5d', 'xp_6d', 'xp_7d', 'axp_0d', 'axp_1d', 'axp_2d', 'axp_3d', 'axp_4d', 'axp_5d', 'axp_6d', 'axp_7d', 'xp_0dv', 'xp_1dv', 'xp_2dv', 'xp_3dv', 'xp_4dv', 'xp_5dv', 'xp_6dv', 'xp_7dv', 'axp_0dv', 'axp_1dv', 'axp_2dv', 'axp_3dv', 'axp_4dv', 'axp_5dv', 'axp_6dv', 'axp_7dv', 'c1sp1', 'c2sp1', 'c1sp2', 'c2sp2', 'c3sp2', 'c1sp3', 'c2sp3', 'c3sp3', 'c4sp3', 'hybratio', 'fcsp3', 'num_stereocenters', 'num_unspecified_stereocenters', 'num_defined_stereocenters', 'num_r_centers', 'num_s_centers', 'num_stereobonds', 'num_e_bonds', 'num_z_bonds', 'stereo_complexity', 'frac_defined_stereo', 'tertiary_amine_count', 'type_i_pattern_count', 'type_ii_pattern_count', 'aromatic_interaction_score', 'molecular_axis_length', 'molecular_asymmetry', 'molecular_volume_3d', 'radius_of_gyration', 'asphericity', 'charge_centroid_distance', 'nitrogen_span', 'amide_count', 'hba_hbd_ratio', 'intramolecular_hbond_potential', 'amphiphilic_moment'],
     "model_class": PyTorch,
-    "model_metrics_s3_path": "s3://sandbox-sageworks-artifacts/models/aqsol-pytorch-reg/training",
-    "train_all_data": False
+    "model_metrics_s3_path": "s3://ideaya-sageworks-bucket/models/caco2-er-reg-pytorch-test/training",
+    "train_all_data": False,
 }
 
 import awswrangler as wr
@@ -99,10 +99,7 @@ if __name__ == "__main__":
     args = parser.parse_args()
 
     # Load training data from the specified directory
-    training_files = [
-        os.path.join(args.train, file)
-        for file in os.listdir(args.train) if file.endswith(".csv")
-    ]
+    training_files = [os.path.join(args.train, file) for file in os.listdir(args.train) if file.endswith(".csv")]
     all_df = pd.concat([pd.read_csv(file, engine="python") for file in training_files])
 
     # Check if the DataFrame is empty
@@ -116,10 +113,7 @@ if __name__ == "__main__":
 
     if needs_standardization:
         # Create a pipeline with standardization and the model
-        model = Pipeline([
-            ("scaler", StandardScaler()),
-            ("model", model)
-        ])
+        model = Pipeline([("scaler", StandardScaler()), ("model", model)])
 
     # Handle logic based on the model_type
     if model_type in ["classifier", "regressor"]:
@@ -206,6 +200,7 @@ if __name__ == "__main__":
     with open(os.path.join(args.model_dir, "feature_columns.json"), "w") as fp:
         json.dump(feature_list, fp)
 
+
 #
 # Inference Section
 #

workbench/model_scripts/scikit_learn/scikit_learn.template

@@ -8,7 +8,7 @@ TEMPLATE_PARAMS = {
     "feature_list": "{{feature_list}}",
     "model_class": "{{model_class}}",
     "model_metrics_s3_path": "{{model_metrics_s3_path}}",
-    "train_all_data": "{{train_all_data}}"
+    "train_all_data": "{{train_all_data}}",
 }
 
 import awswrangler as wr
@@ -99,10 +99,7 @@ if __name__ == "__main__":
     args = parser.parse_args()
 
     # Load training data from the specified directory
-    training_files = [
-        os.path.join(args.train, file)
-        for file in os.listdir(args.train) if file.endswith(".csv")
-    ]
+    training_files = [os.path.join(args.train, file) for file in os.listdir(args.train) if file.endswith(".csv")]
     all_df = pd.concat([pd.read_csv(file, engine="python") for file in training_files])
 
     # Check if the DataFrame is empty
@@ -116,10 +113,7 @@ if __name__ == "__main__":
 
     if needs_standardization:
         # Create a pipeline with standardization and the model
-        model = Pipeline([
-            ("scaler", StandardScaler()),
-            ("model", model)
-        ])
+        model = Pipeline([("scaler", StandardScaler()), ("model", model)])
 
     # Handle logic based on the model_type
     if model_type in ["classifier", "regressor"]:
@@ -206,6 +200,7 @@ if __name__ == "__main__":
     with open(os.path.join(args.model_dir, "feature_columns.json"), "w") as fp:
         json.dump(feature_list, fp)
 
+
 #
 # Inference Section
 #

workbench/model_scripts/script_generation.py

@@ -6,7 +6,6 @@ import logging
 from pathlib import Path
 import importlib.util
 
-
 # Setup the logger
 log = logging.getLogger("workbench")
 
@@ -93,32 +92,36 @@ def generate_model_script(template_params: dict) -> str:
         template_params (dict): Dictionary containing the parameters:
             - model_imports (str): Import string for the model class
             - model_type (ModelType): The enumerated type of model to generate
+            - model_framework (str): The enumerated model framework to use
             - model_class (str): The model class to use (e.g., "RandomForestRegressor")
             - target_column (str): Column name of the target variable
             - feature_list (list[str]): A list of columns for the features
             - model_metrics_s3_path (str): The S3 path to store the model metrics
             - train_all_data (bool): Whether to train on all (100%) of the data
             - hyperparameters (dict, optional): Hyperparameters for the model (default: None)
+            - child_endpoints (list[str], optional): For META models, list of child endpoint names
 
     Returns:
         str: The name of the generated model script
     """
-    from workbench.api import ModelType  # Avoid circular import
+    from workbench.api import ModelType, ModelFramework  # Avoid circular import
 
     # Determine which template to use based on model type
     if template_params.get("model_class"):
-        if template_params["model_class"].lower() == "pytorch":
-            template_name = "pytorch.template"
-            model_script_dir = "pytorch_model"
-        else:
-            template_name = "scikit_learn.template"
-            model_script_dir = "scikit_learn"
-    elif template_params["model_type"] in [ModelType.REGRESSOR, ModelType.CLASSIFIER]:
+        template_name = "scikit_learn.template"
+        model_script_dir = "scikit_learn"
+    elif template_params["model_framework"] == ModelFramework.PYTORCH:
+        template_name = "pytorch.template"
+        model_script_dir = "pytorch_model"
+    elif template_params["model_framework"] == ModelFramework.CHEMPROP:
+        template_name = "chemprop.template"
+        model_script_dir = "chemprop"
+    elif template_params["model_framework"] == ModelFramework.META:
+        template_name = "meta_model.template"
+        model_script_dir = "meta_model"
+    elif template_params["model_type"] in [ModelType.REGRESSOR, ModelType.UQ_REGRESSOR, ModelType.CLASSIFIER]:
         template_name = "xgb_model.template"
         model_script_dir = "xgb_model"
-    elif template_params["model_type"] == ModelType.UQ_REGRESSOR:
-        template_name = "quant_regression.template"
-        model_script_dir = "quant_regression"
     elif template_params["model_type"] == ModelType.ENSEMBLE_REGRESSOR:
         template_name = "ensemble_xgb.template"
         model_script_dir = "ensemble_xgb"

workbench/model_scripts/uq_models/generated_model_script.py

@@ -0,0 +1,248 @@
+# Model: XGBoost for point predictions + MAPIE UQ Harness for conformalized intervals
+from xgboost import XGBRegressor
+from sklearn.model_selection import train_test_split
+
+import json
+import argparse
+import joblib
+import os
+import numpy as np
+import pandas as pd
+
+# Shared model script utilities
+from model_script_utils import (
+    check_dataframe,
+    match_features_case_insensitive,
+    convert_categorical_types,
+    decompress_features,
+    input_fn,
+    output_fn,
+    compute_regression_metrics,
+    print_regression_metrics,
+)
+
+# UQ Harness for uncertainty quantification
+from uq_harness import (
+    train_uq_models,
+    save_uq_models,
+    load_uq_models,
+    predict_intervals,
+    compute_confidence,
+)
+
+# Template Placeholders
+TEMPLATE_PARAMS = {
+    "target": "solubility",
+    "features": ['molwt', 'mollogp', 'molmr', 'heavyatomcount', 'numhacceptors', 'numhdonors', 'numheteroatoms', 'numrotatablebonds', 'numvalenceelectrons', 'numaromaticrings', 'numsaturatedrings', 'numaliphaticrings', 'ringcount', 'tpsa', 'labuteasa', 'balabanj', 'bertzct'],
+    "compressed_features": [],
+    "train_all_data": False,
+    "hyperparameters": {'training_config': {'max_epochs': 150}, 'model_config': {'layers': '128-64-32'}},
+}
+
+
+if __name__ == "__main__":
+    # Template Parameters
+    target = TEMPLATE_PARAMS["target"]
+    features = TEMPLATE_PARAMS["features"]
+    orig_features = features.copy()
+    compressed_features = TEMPLATE_PARAMS["compressed_features"]
+    train_all_data = TEMPLATE_PARAMS["train_all_data"]
+    hyperparameters = TEMPLATE_PARAMS["hyperparameters"] or {}
+    validation_split = 0.2
+
+    # Script arguments for input/output directories
+    parser = argparse.ArgumentParser()
+    parser.add_argument("--model-dir", type=str, default=os.environ.get("SM_MODEL_DIR", "/opt/ml/model"))
+    parser.add_argument("--train", type=str, default=os.environ.get("SM_CHANNEL_TRAIN", "/opt/ml/input/data/train"))
+    parser.add_argument(
+        "--output-data-dir", type=str, default=os.environ.get("SM_OUTPUT_DATA_DIR", "/opt/ml/output/data")
+    )
+    args = parser.parse_args()
+
+    # Read the training data into DataFrames
+    training_files = [os.path.join(args.train, file) for file in os.listdir(args.train) if file.endswith(".csv")]
+    print(f"Training Files: {training_files}")
+
+    # Combine files and read them all into a single pandas dataframe
+    all_df = pd.concat([pd.read_csv(file, engine="python") for file in training_files])
+
+    # Check if the dataframe is empty
+    check_dataframe(all_df, "training_df")
+
+    # Features/Target output
+    print(f"Target: {target}")
+    print(f"Features: {str(features)}")
+
+    # Convert any features that might be categorical to 'category' type
+    all_df, category_mappings = convert_categorical_types(all_df, features)
+
+    # If we have compressed features, decompress them
+    if compressed_features:
+        print(f"Decompressing features {compressed_features}...")
+        all_df, features = decompress_features(all_df, features, compressed_features)
+
+    # Do we want to train on all the data?
+    if train_all_data:
+        print("Training on ALL of the data")
+        df_train = all_df.copy()
+        df_val = all_df.copy()
+
+    # Does the dataframe have a training column?
+    elif "training" in all_df.columns:
+        print("Found training column, splitting data based on training column")
+        df_train = all_df[all_df["training"]]
+        df_val = all_df[~all_df["training"]]
+    else:
+        # Just do a random training Split
+        print("WARNING: No training column found, splitting data with random state=42")
+        df_train, df_val = train_test_split(all_df, test_size=validation_split, random_state=42)
+    print(f"FIT/TRAIN: {df_train.shape}")
+    print(f"VALIDATION: {df_val.shape}")
+
+    # Extract sample weights if present
+    if "sample_weight" in df_train.columns:
+        sample_weights = df_train["sample_weight"]
+        print(f"Using sample weights: min={sample_weights.min():.2f}, max={sample_weights.max():.2f}, mean={sample_weights.mean():.2f}")
+    else:
+        sample_weights = None
+        print("No sample weights found, training with equal weights")
+
+    # Prepare features and targets for training
+    X_train = df_train[features]
+    X_validate = df_val[features]
+    y_train = df_train[target]
+    y_validate = df_val[target]
+
+    # ==========================================
+    # Train XGBoost for point predictions
+    # ==========================================
+    print("\nTraining XGBoost for point predictions...")
+    print(f"  Hyperparameters: {hyperparameters}")
+    xgb_model = XGBRegressor(enable_categorical=True, **hyperparameters)
+    xgb_model.fit(X_train, y_train, sample_weight=sample_weights)
+
+    # Evaluate XGBoost performance
+    y_pred_xgb = xgb_model.predict(X_validate)
+    xgb_metrics = compute_regression_metrics(y_validate, y_pred_xgb)
+
+    print(f"\nXGBoost Point Prediction Performance:")
+    print_regression_metrics(xgb_metrics)
+
+    # ==========================================
+    # Train UQ models using the harness
+    # ==========================================
+    uq_models, uq_metadata = train_uq_models(X_train, y_train, X_validate, y_validate)
+
+    print(f"\nOverall Model Performance Summary:")
+    print_regression_metrics(xgb_metrics)
+
+    # ==========================================
+    # Save all models
+    # ==========================================
+    # Save the trained XGBoost model
+    joblib.dump(xgb_model, os.path.join(args.model_dir, "xgb_model.joblib"))
+
+    # Save UQ models using the harness
+    save_uq_models(uq_models, uq_metadata, args.model_dir)
+
+    # Save the feature list
+    with open(os.path.join(args.model_dir, "feature_columns.json"), "w") as fp:
+        json.dump(features, fp)
+
+    # Save category mappings if any
+    if category_mappings:
+        with open(os.path.join(args.model_dir, "category_mappings.json"), "w") as fp:
+            json.dump(category_mappings, fp)
+
+    # Save model configuration
+    model_config = {
+        "model_type": "XGBoost_MAPIE_UQ",
+        "confidence_levels": uq_metadata["confidence_levels"],
+        "n_features": len(features),
+        "target": target,
+        "validation_metrics": {
+            "xgb_rmse": float(xgb_metrics["rmse"]),
+            "xgb_mae": float(xgb_metrics["mae"]),
+            "xgb_r2": float(xgb_metrics["r2"]),
+            "n_validation": len(df_val),
+        },
+    }
+    with open(os.path.join(args.model_dir, "model_config.json"), "w") as fp:
+        json.dump(model_config, fp, indent=2)
+
+    print(f"\nModel training complete!")
+    print(f"Saved XGBoost model and {len(uq_models)} UQ models to {args.model_dir}")
+
+
+#
+# Inference Section
+#
+def model_fn(model_dir) -> dict:
+    """Load XGBoost and all UQ models from the specified directory."""
+
+    # Load model configuration
+    with open(os.path.join(model_dir, "model_config.json")) as fp:
+        config = json.load(fp)
+
+    # Load XGBoost regressor
+    xgb_path = os.path.join(model_dir, "xgb_model.joblib")
+    xgb_model = joblib.load(xgb_path)
+
+    # Load UQ models using the harness
+    uq_models, uq_metadata = load_uq_models(model_dir)
+
+    # Load category mappings if they exist
+    category_mappings = {}
+    category_path = os.path.join(model_dir, "category_mappings.json")
+    if os.path.exists(category_path):
+        with open(category_path) as fp:
+            category_mappings = json.load(fp)
+
+    return {
+        "xgb_model": xgb_model,
+        "uq_models": uq_models,
+        "uq_metadata": uq_metadata,
+        "category_mappings": category_mappings,
+    }
+
+
+def predict_fn(df, models) -> pd.DataFrame:
+    """Make predictions using XGBoost for point estimates and UQ harness for intervals.
+
+    Args:
+        df (pd.DataFrame): The input DataFrame
+        models (dict): Dictionary containing XGBoost and UQ models
+
+    Returns:
+        pd.DataFrame: DataFrame with predictions and conformalized intervals
+    """
+    # Grab our feature columns (from training)
+    model_dir = os.environ.get("SM_MODEL_DIR", "/opt/ml/model")
+    with open(os.path.join(model_dir, "feature_columns.json")) as fp:
+        model_features = json.load(fp)
+
+    # Match features in a case-insensitive manner
+    matched_df = match_features_case_insensitive(df, model_features)
+
+    # Apply categorical mappings if they exist
+    if models.get("category_mappings"):
+        matched_df, _ = convert_categorical_types(matched_df, model_features, models["category_mappings"])
+
+    # Get features for prediction
+    X = matched_df[model_features]
+
+    # Get XGBoost point predictions
+    df["prediction"] = models["xgb_model"].predict(X)
+
+    # Get prediction intervals using UQ harness
+    df = predict_intervals(df, X, models["uq_models"], models["uq_metadata"])
+
+    # Compute confidence scores
+    df = compute_confidence(
+        df,
+        median_interval_width=models["uq_metadata"]["median_interval_width"],
+        lower_q="q_10",
+        upper_q="q_90",
+    )
+
+    return df