workbench 0.8.158__tar.gz → 0.8.159__tar.gz

{workbench-0.8.158 → workbench-0.8.159}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: workbench
-Version: 0.8.158
+Version: 0.8.159
 Summary: Workbench: A Dashboard and Python API for creating and deploying AWS SageMaker Model Pipelines
 Author-email: SuperCowPowers LLC <support@supercowpowers.com>
 License-Expression: MIT
@@ -11,7 +11,7 @@ Classifier: Programming Language :: Python :: 3.10
 Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
 Classifier: Topic :: Scientific/Engineering
-Requires-Python: >=3.9
+Requires-Python: >=3.10
 Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: boto3>=1.31.76
@@ -22,17 +22,15 @@ Requires-Dist: pandas>=2.2.1
 Requires-Dist: awswrangler>=3.4.0
 Requires-Dist: sagemaker>=2.143
 Requires-Dist: cryptography>=44.0.2
-Requires-Dist: ipython>=8.17.2
+Requires-Dist: ipython>=9.0.0
 Requires-Dist: pyreadline3; sys_platform == "win32"
 Requires-Dist: scikit-learn>=1.5.2
-Requires-Dist: xgboost-cpu>=2.0.3
+Requires-Dist: xgboost>=3.0.3
 Requires-Dist: joblib>=1.3.2
 Requires-Dist: requests>=2.26.0
 Requires-Dist: rdkit>=2024.9.5
 Requires-Dist: mordredcommunity>=2.0.6
-Requires-Dist: workbench-bridges>=0.1.2
-Provides-Extra: ml-tools
-Requires-Dist: networkx>=3.2; extra == "ml-tools"
+Requires-Dist: workbench-bridges>=0.1.8
 Provides-Extra: ui
 Requires-Dist: plotly>=6.0.0; extra == "ui"
 Requires-Dist: dash>3.0.0; extra == "ui"
@@ -49,7 +47,6 @@ Requires-Dist: pytest-cov; extra == "dev"
 Requires-Dist: flake8; extra == "dev"
 Requires-Dist: black; extra == "dev"
 Provides-Extra: all
-Requires-Dist: xgboost-cpu>=2.0.3; extra == "all"
 Requires-Dist: networkx>=3.2; extra == "all"
 Requires-Dist: plotly>=5.18.0; extra == "all"
 Requires-Dist: dash<3.0.0,>=2.16.1; extra == "all"

{workbench-0.8.158 → workbench-0.8.159}/applications/compound_explorer/requirements.txt

@@ -7,7 +7,7 @@ awswrangler >= 3.4.0
 sagemaker >= 2.143
 cryptography>=44.0.2
 ipython>=8.17.2
-xgboost-cpu>=2.0.3
+xgboost>=3.0.3
 scikit-learn >=1.5.2
 joblib>=1.3.2
 requests>=2.32.0

workbench-0.8.159/examples/models/pytorch.py

@@ -0,0 +1,57 @@
+from workbench.api import FeatureSet, Model, ModelType, Endpoint
+
+# Grab a FeatureSet
+my_features = FeatureSet("aqsol_features")
+model = Model("aqsol-regression")
+feature_list = model.features()
+target = model.target()
+
+# Recreate Flag in case you want to recreate the artifacts
+recreate = False
+
+# PyTorch Regression Model
+if recreate or not Model("aqsol-pytorch-reg").exists():
+    feature_set = FeatureSet("aqsol_features")
+    m = feature_set.to_model(
+        name="aqsol-pytorch-reg",
+        model_type=ModelType.REGRESSOR,
+        model_class="PyTorch",
+        feature_list=feature_list,
+        target_column=target,
+        description="PyTorch Regression Model for AQSol",
+        tags=["pytorch", "molecular descriptors"],
+    )
+    m.set_owner("BW")
+
+# Create an Endpoint for the Regression Model
+if recreate or not Endpoint("aqsol-pytorch-reg").exists():
+    m = Model("aqsol-pytorch-reg")
+    end = m.to_endpoint(tags=["pytorch", "molecular descriptors"])
+    end.set_owner("BW")
+
+    # Run inference on the endpoint
+    end.auto_inference(capture=True)
+
+# Pytorch Classification Model
+if recreate or not Model("aqsol-pytorch-class").exists():
+    feature_set = FeatureSet("aqsol_features")
+    m = feature_set.to_model(
+        name="aqsol-pytorch-class",
+        model_type=ModelType.CLASSIFIER,
+        model_class="PyTorch",
+        feature_list=feature_list,
+        target_column="solubility_class",
+        description="PyTorch Classification Model for AQSol",
+        tags=["pytorch", "molecular descriptors"],
+    )
+    m.set_owner("BW")
+    m.set_class_labels(["low", "medium", "high"])
+
+# Create an Endpoint for the Classification Model
+if recreate or not Endpoint("aqsol-pytorch-class").exists():
+    m = Model("aqsol-pytorch-class")
+    end = m.to_endpoint(tags=["pytorch", "molecular descriptors"])
+    end.set_owner("BW")
+
+    # Run inference on the endpoint
+    end.auto_inference(capture=True)

workbench-0.8.159/experiments/pytorch_model.py

@@ -0,0 +1,561 @@
+# Imports for PyTorch Tabular Model
+import os
+import awswrangler as wr
+import numpy as np
+
+# PyTorch compatibility: pytorch-tabular saves complex objects, not just tensors
+# Use legacy loading behavior for compatibility (recommended by PyTorch docs for this scenario)
+os.environ["TORCH_FORCE_NO_WEIGHTS_ONLY_LOAD"] = "1"
+from pytorch_tabular import TabularModel
+from pytorch_tabular.config import DataConfig, OptimizerConfig, TrainerConfig
+from pytorch_tabular.models import CategoryEmbeddingModelConfig, TabNetModelConfig
+
+# Model Performance Scores
+from sklearn.metrics import (
+    mean_absolute_error,
+    r2_score,
+    root_mean_squared_error,
+    precision_recall_fscore_support,
+    confusion_matrix,
+)
+
+# Classification Encoder
+from sklearn.preprocessing import LabelEncoder
+
+# Scikit Learn Imports
+from sklearn.model_selection import train_test_split
+
+from io import StringIO
+import json
+import argparse
+import joblib
+import os
+import pandas as pd
+from typing import List, Tuple
+
+# Template Parameters
+TEMPLATE_PARAMS = {
+    # "model_type": "regressor",
+    "model_type": "classifier",
+    # "target_column": "solubility",
+    "target_column": "solubility_class",
+    "features": [
+        "molwt",
+        "mollogp",
+        "molmr",
+        "heavyatomcount",
+        "numhacceptors",
+        "numhdonors",
+        "numheteroatoms",
+        "numrotatablebonds",
+        "numvalenceelectrons",
+        "numaromaticrings",
+        "numsaturatedrings",
+        "numaliphaticrings",
+        "ringcount",
+        "tpsa",
+        "labuteasa",
+        "balabanj",
+        "bertzct",
+    ],
+    "compressed_features": [],
+    "model_metrics_s3_path": "s3://sandbox-sageworks-artifacts/models/aqsol-pytorch-reg/training",
+    "train_all_data": False,
+}
+
+
+# Function to check if dataframe is empty
+def check_dataframe(df: pd.DataFrame, df_name: str) -> None:
+    """
+    Check if the provided dataframe is empty and raise an exception if it is.
+
+    Args:
+        df (pd.DataFrame): DataFrame to check
+        df_name (str): Name of the DataFrame
+    """
+    if df.empty:
+        msg = f"*** The training data {df_name} has 0 rows! ***STOPPING***"
+        print(msg)
+        raise ValueError(msg)
+
+
+def expand_proba_column(df: pd.DataFrame, class_labels: List[str]) -> pd.DataFrame:
+    """
+    Expands a column in a DataFrame containing a list of probabilities into separate columns.
+
+    Args:
+        df (pd.DataFrame): DataFrame containing a "pred_proba" column
+        class_labels (List[str]): List of class labels
+
+    Returns:
+        pd.DataFrame: DataFrame with the "pred_proba" expanded into separate columns
+    """
+
+    # Sanity check
+    proba_column = "pred_proba"
+    if proba_column not in df.columns:
+        raise ValueError('DataFrame does not contain a "pred_proba" column')
+
+    # Construct new column names with '_proba' suffix
+    proba_splits = [f"{label}_proba" for label in class_labels]
+
+    # Expand the proba_column into separate columns for each probability
+    proba_df = pd.DataFrame(df[proba_column].tolist(), columns=proba_splits)
+
+    # Drop any proba columns and reset the index in prep for the concat
+    df = df.drop(columns=[proba_column] + proba_splits, errors="ignore")
+    df = df.reset_index(drop=True)
+
+    # Concatenate the new columns with the original DataFrame
+    df = pd.concat([df, proba_df], axis=1)
+    print(df)
+    return df
+
+
+def match_features_case_insensitive(df: pd.DataFrame, model_features: list) -> pd.DataFrame:
+    """
+    Matches and renames DataFrame columns to match model feature names (case-insensitive).
+    Prioritizes exact matches, then case-insensitive matches.
+
+    Raises ValueError if any model features cannot be matched.
+    """
+    df_columns_lower = {col.lower(): col for col in df.columns}
+    rename_dict = {}
+    missing = []
+
+    for feature in model_features:
+        if feature in df.columns:
+            continue  # Exact match
+        elif feature.lower() in df_columns_lower:
+            rename_dict[df_columns_lower[feature.lower()]] = feature
+        else:
+            missing.append(feature)
+
+    if missing:
+        raise ValueError(f"Features not found: {missing}")
+
+    return df.rename(columns=rename_dict)
+
+
+def convert_categorical_types(df: pd.DataFrame, features: list, category_mappings={}) -> tuple:
+    """
+    Converts appropriate columns to categorical type with consistent mappings.
+
+    Args:
+        df (pd.DataFrame): The DataFrame to process.
+        features (list): List of feature names to consider for conversion.
+        category_mappings (dict, optional): Existing category mappings. If empty dict, we're in
+                                            training mode. If populated, we're in inference mode.
+
+    Returns:
+        tuple: (processed DataFrame, category mappings dictionary)
+    """
+    # Training mode
+    if category_mappings == {}:
+        for col in df.select_dtypes(include=["object", "string"]):
+            if col in features and df[col].nunique() < 20:
+                print(f"Training mode: Converting {col} to category")
+                df[col] = df[col].astype("category")
+                category_mappings[col] = df[col].cat.categories.tolist()  # Store category mappings
+
+    # Inference mode
+    else:
+        for col, categories in category_mappings.items():
+            if col in df.columns:
+                print(f"Inference mode: Applying categorical mapping for {col}")
+                df[col] = pd.Categorical(df[col], categories=categories)  # Apply consistent categorical mapping
+
+    return df, category_mappings
+
+
+def decompress_features(
+    df: pd.DataFrame, features: List[str], compressed_features: List[str]
+) -> Tuple[pd.DataFrame, List[str]]:
+    """Prepare features for the model
+
+    Args:
+        df (pd.DataFrame): The features DataFrame
+        features (List[str]): Full list of feature names
+        compressed_features (List[str]): List of feature names to decompress (bitstrings)
+
+    Returns:
+        pd.DataFrame: DataFrame with the decompressed features
+        List[str]: Updated list of feature names after decompression
+
+    Raises:
+        ValueError: If any missing values are found in the specified features
+    """
+
+    # Check for any missing values in the required features
+    missing_counts = df[features].isna().sum()
+    if missing_counts.any():
+        missing_features = missing_counts[missing_counts > 0]
+        print(
+            f"WARNING: Found missing values in features: {missing_features.to_dict()}. "
+            "WARNING: You might want to remove/replace all NaN values before processing."
+        )
+
+    # Decompress the specified compressed features
+    decompressed_features = features
+    for feature in compressed_features:
+        if (feature not in df.columns) or (feature not in features):
+            print(f"Feature '{feature}' not in the features list, skipping decompression.")
+            continue
+
+        # Remove the feature from the list of features to avoid duplication
+        decompressed_features.remove(feature)
+
+        # Handle all compressed features as bitstrings
+        bit_matrix = np.array([list(bitstring) for bitstring in df[feature]], dtype=np.uint8)
+        prefix = feature[:3]
+
+        # Create all new columns at once - avoids fragmentation
+        new_col_names = [f"{prefix}_{i}" for i in range(bit_matrix.shape[1])]
+        new_df = pd.DataFrame(bit_matrix, columns=new_col_names, index=df.index)
+
+        # Add to features list
+        decompressed_features.extend(new_col_names)
+
+        # Drop original column and concatenate new ones
+        df = df.drop(columns=[feature])
+        df = pd.concat([df, new_df], axis=1)
+
+    return df, decompressed_features
+
+
+def model_fn(model_dir):
+    """Deserialize and return fitted PyTorch Tabular model"""
+    model_path = os.path.join(model_dir, "tabular_model")
+    model = TabularModel.load_model(model_path)
+    return model
+
+
+def input_fn(input_data, content_type):
+    """Parse input data and return a DataFrame."""
+    if not input_data:
+        raise ValueError("Empty input data is not supported!")
+
+    # Decode bytes to string if necessary
+    if isinstance(input_data, bytes):
+        input_data = input_data.decode("utf-8")
+
+    if "text/csv" in content_type:
+        return pd.read_csv(StringIO(input_data))
+    elif "application/json" in content_type:
+        return pd.DataFrame(json.loads(input_data))  # Assumes JSON array of records
+    else:
+        raise ValueError(f"{content_type} not supported!")
+
+
+def output_fn(output_df, accept_type):
+    """Supports both CSV and JSON output formats."""
+    if "text/csv" in accept_type:
+        csv_output = output_df.fillna("N/A").to_csv(index=False)  # CSV with N/A for missing values
+        return csv_output, "text/csv"
+    elif "application/json" in accept_type:
+        return output_df.to_json(orient="records"), "application/json"  # JSON array of records (NaNs -> null)
+    else:
+        raise RuntimeError(f"{accept_type} accept type is not supported by this script.")
+
+
+def predict_fn(df, model) -> pd.DataFrame:
+    """Make Predictions with our PyTorch Tabular Model
+
+    Args:
+        df (pd.DataFrame): The input DataFrame
+        model: The TabularModel use for predictions
+
+    Returns:
+        pd.DataFrame: The DataFrame with the predictions added
+    """
+    compressed_features = TEMPLATE_PARAMS["compressed_features"]
+
+    # Grab our feature columns (from training)
+    model_dir = os.environ.get("SM_MODEL_DIR", "pytorch_outputs")
+    with open(os.path.join(model_dir, "feature_columns.json")) as fp:
+        features = json.load(fp)
+    print(f"Model Features: {features}")
+
+    # Load the category mappings (from training)
+    with open(os.path.join(model_dir, "category_mappings.json")) as fp:
+        category_mappings = json.load(fp)
+
+    # Load our Label Encoder if we have one
+    label_encoder = None
+    if os.path.exists(os.path.join(model_dir, "label_encoder.joblib")):
+        label_encoder = joblib.load(os.path.join(model_dir, "label_encoder.joblib"))
+
+    # We're going match features in a case-insensitive manner, accounting for all the permutations
+    # - Model has a feature list that's any case ("Id", "taCos", "cOunT", "likes_tacos")
+    # - Incoming data has columns that are mixed case ("ID", "Tacos", "Count", "Likes_Tacos")
+    matched_df = match_features_case_insensitive(df, features)
+
+    # Detect categorical types in the incoming DataFrame
+    matched_df, _ = convert_categorical_types(matched_df, features, category_mappings)
+
+    # If we have compressed features, decompress them
+    if compressed_features:
+        print("Decompressing features for prediction...")
+        matched_df, features = decompress_features(matched_df, features, compressed_features)
+
+    # Make predictions using the TabularModel
+    result = model.predict(matched_df[features])
+
+    # pytorch-tabular returns predictions using f"{target}_prediction" column
+    # and classification probabilities in columns ending with "_probability"
+    target = TEMPLATE_PARAMS["target_column"]
+    prediction_column = f"{target}_prediction"
+    if prediction_column in result.columns:
+        predictions = result[prediction_column].values
+    else:
+        raise ValueError(f"Cannot find prediction column in: {result.columns.tolist()}")
+
+    # If we have a label encoder, decode the predictions
+    if label_encoder:
+        predictions = label_encoder.inverse_transform(predictions.astype(int))
+
+    # Set the predictions on the DataFrame
+    df["prediction"] = predictions
+
+    # For classification, get probabilities
+    if label_encoder is not None:
+        prob_cols = [col for col in result.columns if col.endswith("_probability")]
+        if prob_cols:
+            probs = result[prob_cols].values
+            df["pred_proba"] = [p.tolist() for p in probs]
+
+            # Expand the pred_proba column into separate columns for each class
+            df = expand_proba_column(df, label_encoder.classes_)
+
+    # All done, return the DataFrame with new columns for the predictions
+    return df
+
+
+if __name__ == "__main__":
+    """The main function is for training the PyTorch Tabular model"""
+
+    # Harness Template Parameters
+    target = TEMPLATE_PARAMS["target_column"]
+    features = TEMPLATE_PARAMS["features"]
+    orig_features = features.copy()
+    compressed_features = TEMPLATE_PARAMS["compressed_features"]
+    model_type = TEMPLATE_PARAMS["model_type"]
+    model_metrics_s3_path = TEMPLATE_PARAMS["model_metrics_s3_path"]
+    train_all_data = TEMPLATE_PARAMS["train_all_data"]
+    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", "pytorch_outputs"))
+    args = parser.parse_args()
+
+    # Pull training data from a FeatureSet
+    from workbench.api import FeatureSet
+
+    fs = FeatureSet("aqsol_features")
+    all_df = fs.pull_dataframe()
+
+    # 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}")
+
+    # Determine categorical and continuous columns
+    categorical_cols = [col for col in features if df_train[col].dtype.name == "category"]
+    continuous_cols = [col for col in features if col not in categorical_cols]
+
+    print(f"Categorical columns: {categorical_cols}")
+    print(f"Continuous columns: {continuous_cols}")
+
+    # Set up PyTorch Tabular configuration
+    data_config = DataConfig(
+        target=[target],
+        continuous_cols=continuous_cols,
+        categorical_cols=categorical_cols,
+    )
+
+    trainer_config = TrainerConfig(
+        auto_lr_find=True,
+        batch_size=min(1024, len(df_train) // 4),
+        max_epochs=100,
+        early_stopping="valid_loss",
+        early_stopping_patience=15,
+        checkpoints="valid_loss",
+        accelerator="auto",
+        progress_bar="none",
+        gradient_clip_val=1.0,
+    )
+
+    optimizer_config = OptimizerConfig()
+
+    # Choose model configuration based on model type
+    if model_type == "classifier":
+        task = "classification"
+        # Encode the target column
+        label_encoder = LabelEncoder()
+        df_train[target] = label_encoder.fit_transform(df_train[target])
+        df_val[target] = label_encoder.transform(df_val[target])
+    else:
+        task = "regression"
+        label_encoder = None
+
+    # Use CategoryEmbedding for both regression and classification tasks
+    model_config = CategoryEmbeddingModelConfig(
+        task=task,
+        layers="1024-512-512",
+        activation="ReLU",
+        learning_rate=1e-3,
+        dropout=0.1,
+        use_batch_norm=True,
+        initialization="kaiming",
+    )
+
+    # Create and train the TabularModel
+    tabular_model = TabularModel(
+        data_config=data_config,
+        model_config=model_config,
+        optimizer_config=optimizer_config,
+        trainer_config=trainer_config,
+    )
+
+    # Train the model
+    tabular_model.fit(train=df_train, validation=df_val)
+
+    # Make Predictions on the Validation Set
+    print(f"Making Predictions on Validation Set...")
+    result = tabular_model.predict(df_val, include_input_features=False)
+
+    # pytorch-tabular returns predictions using f"{target}_prediction" column
+    # and classification probabilities in columns ending with "_probability"
+    if model_type == "classifier":
+        preds = result[f"{target}_prediction"].values
+    else:
+        # Regression: use the target column name
+        preds = result[f"{target}_prediction"].values
+
+    if model_type == "classifier":
+        # Get probabilities for classification
+        print("Processing Probabilities...")
+        prob_cols = [col for col in result.columns if col.endswith("_probability")]
+        if prob_cols:
+            probs = result[prob_cols].values
+            df_val["pred_proba"] = [p.tolist() for p in probs]
+
+            # Expand the pred_proba column into separate columns for each class
+            print(df_val.columns)
+            df_val = expand_proba_column(df_val, label_encoder.classes_)
+            print(df_val.columns)
+
+        # Decode the target and prediction labels
+        y_validate = label_encoder.inverse_transform(df_val[target])
+        preds = label_encoder.inverse_transform(preds.astype(int))
+    else:
+        y_validate = df_val[target].values
+
+    # Save predictions to S3 (just the target, prediction, and '_probability' columns)
+    df_val["prediction"] = preds
+    output_columns = [target, "prediction"]
+    output_columns += [col for col in df_val.columns if col.endswith("_probability")]
+    wr.s3.to_csv(
+        df_val[output_columns],
+        path=f"{model_metrics_s3_path}/validation_predictions.csv",
+        index=False,
+    )
+
+    # Report Performance Metrics
+    if model_type == "classifier":
+        # Get the label names and their integer mapping
+        label_names = label_encoder.classes_
+
+        # Calculate various model performance metrics
+        scores = precision_recall_fscore_support(y_validate, preds, average=None, labels=label_names)
+
+        # Put the scores into a dataframe
+        score_df = pd.DataFrame(
+            {
+                target: label_names,
+                "precision": scores[0],
+                "recall": scores[1],
+                "fscore": scores[2],
+                "support": scores[3],
+            }
+        )
+
+        # We need to get creative with the Classification Metrics
+        metrics = ["precision", "recall", "fscore", "support"]
+        for t in label_names:
+            for m in metrics:
+                value = score_df.loc[score_df[target] == t, m].iloc[0]
+                print(f"Metrics:{t}:{m} {value}")
+
+        # Compute and output the confusion matrix
+        conf_mtx = confusion_matrix(y_validate, preds, labels=label_names)
+        for i, row_name in enumerate(label_names):
+            for j, col_name in enumerate(label_names):
+                value = conf_mtx[i, j]
+                print(f"ConfusionMatrix:{row_name}:{col_name} {value}")
+
+    else:
+        # Calculate various model performance metrics (regression)
+        rmse = root_mean_squared_error(y_validate, preds)
+        mae = mean_absolute_error(y_validate, preds)
+        r2 = r2_score(y_validate, preds)
+        print(f"RMSE: {rmse:.3f}")
+        print(f"MAE: {mae:.3f}")
+        print(f"R2: {r2:.3f}")
+        print(f"NumRows: {len(df_val)}")
+
+    # Save the model to the standard place/name
+    tabular_model.save_model(os.path.join(args.model_dir, "tabular_model"))
+    if label_encoder:
+        joblib.dump(label_encoder, os.path.join(args.model_dir, "label_encoder.joblib"))
+
+    # Save the features (this will validate input during predictions)
+    with open(os.path.join(args.model_dir, "feature_columns.json"), "w") as fp:
+        json.dump(orig_features, fp)  # We save the original features, not the decompressed ones
+
+    # Save the category mappings
+    with open(os.path.join(args.model_dir, "category_mappings.json"), "w") as fp:
+        json.dump(category_mappings, fp)
+
+    # Now test the prediction function
+    model = model_fn(args.model_dir)
+    test_df = df_val
+    print(f"Testing model with {len(test_df)} rows...")
+    predictions_df = predict_fn(test_df, model)
+    print(predictions_df.head())
+
+    # Remove the pytorch_outputs directory if it exists
+    if os.path.exists("pytorch_outputs"):
+        import shutil
+
+        shutil.rmtree("pytorch_outputs")
+        print("Removed pytorch_outputs directory.")

workbench-0.8.159/model_docker_images/Readme.md

@@ -0,0 +1,6 @@
+### Build and Deploy Workbench Training/Inference Images
+
+```
+cd scripts
+./build_deploy.sh pytorch_training 0.1 --deploy --overwrite
+```

workbench-0.8.159/model_docker_images/inference/requirements.txt

@@ -0,0 +1,7 @@
+fastapi==0.115.10  # FastAPI for serving the model
+uvicorn==0.34.0    # ASGI server for running FastAPI
+scikit-learn==1.6.1
+xgboost==3.0.3
+pandas==2.2.3
+awswrangler==3.11.0
+joblib==1.4.2

{workbench-0.8.158 → workbench-0.8.159}/model_docker_images/meta_endpoint/requirements.txt

@@ -1,5 +1,5 @@
 fastapi==0.115.12
 uvicorn==0.34.1
-xgboost-cpu==3.0.0
+xgboost==3.0.3
 joblib==1.4.2
 workbench-bridges==0.1.1