workbench 0.8.184__py3-none-any.whl → 0.8.186__py3-none-any.whl

workbench/core/artifacts/endpoint_core.py

@@ -475,17 +475,20 @@ class EndpointCore(Artifact):
             training_df = fs.view("training").pull_dataframe()
 
             # Run inference on the endpoint to get UQ outputs
-            full_inference_df = self.inference(training_df)
+            uq_df = self.inference(training_df)
 
             # Identify UQ-specific columns (quantiles and prediction_std)
-            uq_columns = [col for col in full_inference_df.columns if col.startswith("q_") or col == "prediction_std"]
+            uq_columns = [col for col in uq_df.columns if col.startswith("q_") or col == "prediction_std"]
 
             # Merge UQ columns with out-of-fold predictions
             if uq_columns:
-                # Keep id_column and UQ columns, drop 'prediction' to avoid conflict
-                merge_columns = [id_column] + uq_columns
-                uq_df = full_inference_df[merge_columns]
+                # Keep id_column and UQ columns, drop 'prediction' to avoid conflict when merging
+                uq_df = uq_df[[id_column] + uq_columns]
 
+                # Drop duplicates in uq_df based on id_column
+                uq_df = uq_df.drop_duplicates(subset=[id_column])
+
+                # Merge UQ columns into out_of_fold_df
                 out_of_fold_df = pd.merge(out_of_fold_df, uq_df, on=id_column, how="left")
                 additional_columns = uq_columns
                 self.log.info(f"Added UQ columns: {', '.join(additional_columns)}")
@@ -990,9 +993,9 @@ class EndpointCore(Artifact):
         self.upsert_workbench_meta({"workbench_input": input})
 
     def delete(self):
-        """ "Delete an existing Endpoint: Underlying Models, Configuration, and Endpoint"""
+        """Delete an existing Endpoint: Underlying Models, Configuration, and Endpoint"""
         if not self.exists():
-            self.log.warning(f"Trying to delete an Model that doesn't exist: {self.name}")
+            self.log.warning(f"Trying to delete an Endpoint that doesn't exist: {self.name}")
 
         # Remove this endpoint from the list of registered endpoints
         self.log.info(f"Removing {self.name} from the list of registered endpoints...")

workbench/core/artifacts/model_core.py

@@ -899,7 +899,7 @@ class ModelCore(Artifact):
     def delete(self):
         """Delete the Model Packages and the Model Group"""
         if not self.exists():
-            self.log.warning(f"Trying to delete an Model that doesn't exist: {self.name}")
+            self.log.warning(f"Trying to delete a Model that doesn't exist: {self.name}")
 
         # Call the Class Method to delete the Model Group
         ModelCore.managed_delete(model_group_name=self.name)

workbench/core/transforms/pandas_transforms/pandas_to_features.py

@@ -327,9 +327,36 @@ class PandasToFeatures(Transform):
         self.delete_existing()
         self.output_feature_group = self.create_feature_group()
 
+    def mac_spawn_hack(self):
+        """Workaround for macOS Tahoe fork/spawn issue with SageMaker FeatureStore ingest.
+
+        See: https://github.com/aws/sagemaker-python-sdk/issues/5312
+        macOS Tahoe 26+ has issues with forked processes creating boto3 sessions.
+        This forces spawn mode on macOS to avoid the hang.
+        """
+        import platform
+
+        if platform.system() == "Darwin":  # macOS
+            self.log.warning("macOS detected, forcing 'spawn' mode for multiprocessing (Tahoe hang workaround)")
+            import multiprocessing
+
+            try:
+                import multiprocess
+
+                multiprocess.set_start_method("spawn", force=True)
+            except (RuntimeError, ImportError):
+                pass  # Already set or multiprocess not available
+            try:
+                multiprocessing.set_start_method("spawn", force=True)
+            except RuntimeError:
+                pass  # Already set
+
     def transform_impl(self):
         """Transform Implementation: Ingest the data into the Feature Group"""
 
+        # Workaround for macOS Tahoe hang issue
+        self.mac_spawn_hack()
+
         # Now we actually push the data into the Feature Group (called ingestion)
         self.log.important(f"Ingesting rows into Feature Group {self.output_name}...")
         ingest_manager = self.output_feature_group.ingest(self.output_df, max_workers=8, max_processes=4, wait=False)

workbench/model_scripts/uq_models/generated_model_script.py

@@ -466,7 +466,7 @@ def predict_fn(df, models) -> pd.DataFrame:
     df["q_50"] = df["prediction"]
 
     # Calculate a pseudo-standard deviation from the 68% interval width
-    df["prediction_std"] = (df["q_84"] - df["q_16"]) / 2.0
+    df["prediction_std"] = (df["q_84"] - df["q_16"]).abs() / 2.0
 
     # Reorder the quantile columns for easier reading
     quantile_cols = ["q_025", "q_05", "q_10", "q_16", "q_25", "q_75", "q_84", "q_90", "q_95", "q_975"]

workbench/model_scripts/uq_models/mapie.template

@@ -466,7 +466,7 @@ def predict_fn(df, models) -> pd.DataFrame:
     df["q_50"] = df["prediction"]
 
     # Calculate a pseudo-standard deviation from the 68% interval width
-    df["prediction_std"] = (df["q_84"] - df["q_16"]) / 2.0
+    df["prediction_std"] = (df["q_84"] - df["q_16"]).abs() / 2.0
 
     # Reorder the quantile columns for easier reading
     quantile_cols = ["q_025", "q_05", "q_10", "q_16", "q_25", "q_75", "q_84", "q_90", "q_95", "q_975"]

workbench/scripts/ml_pipeline_sqs.py

@@ -13,14 +13,21 @@ cm = ConfigManager()
 workbench_bucket = cm.get_config("WORKBENCH_BUCKET")
 
 
-def submit_to_sqs(script_path: str, size: str = "small", realtime: bool = False, recreate: bool = False) -> None:
+def submit_to_sqs(
+    script_path: str, size: str = "small", realtime: bool = False, dt: bool = False, promote: bool = False
+) -> None:
     """
     Upload script to S3 and submit message to SQS queue for processing.
+
     Args:
         script_path: Local path to the ML pipeline script
         size: Job size tier - "small" (default), "medium", or "large"
-        realtime: If True, sets serverless=False for real-time processing (default: False, meaning serverless=True)
-        recreate: If True, sets RECREATE=True in environment (default: False)
+        realtime: If True, sets serverless=False for real-time processing (default: False)
+        dt: If True, sets DT=True in environment (default: False)
+        promote: If True, sets PROMOTE=True in environment (default: False)
+
+    Raises:
+        ValueError: If size is invalid or script file not found
     """
     print(f"\n{'=' * 60}")
     print("🚀  SUBMITTING ML PIPELINE JOB")
@@ -36,7 +43,8 @@ def submit_to_sqs(script_path: str, size: str = "small", realtime: bool = False,
     print(f"📄  Script: {script_file.name}")
     print(f"📏  Size tier: {size}")
     print(f"⚡  Mode: {'Real-time' if realtime else 'Serverless'} (serverless={'False' if realtime else 'True'})")
-    print(f"🔄  Recreate: {recreate}")
+    print(f"🔄  DynamicTraining: {dt}")
+    print(f"🆕  Promote: {promote}")
     print(f"🪣  Bucket: {workbench_bucket}")
     sqs = AWSAccountClamp().boto3_session.client("sqs")
     script_name = script_file.name
@@ -94,14 +102,15 @@ def submit_to_sqs(script_path: str, size: str = "small", realtime: bool = False,
     message = {"script_path": s3_path, "size": size}
 
     # Set environment variables
-    message["environment"] = {"SERVERLESS": "False" if realtime else "True"}
-    if recreate:
-        message["environment"]["RECREATE"] = "True"
-
-    print("\n📨  Sending message to SQS...")
+    message["environment"] = {
+        "SERVERLESS": "False" if realtime else "True",
+        "DT": str(dt),
+        "PROMOTE": str(promote),
+    }
 
     # Send the message to SQS
     try:
+        print("\n📨  Sending message to SQS...")
         response = sqs.send_message(
             QueueUrl=queue_url,
             MessageBody=json.dumps(message, indent=2),
@@ -121,7 +130,8 @@ def submit_to_sqs(script_path: str, size: str = "small", realtime: bool = False,
     print(f"📄  Script: {script_name}")
     print(f"📏  Size: {size}")
     print(f"⚡  Mode: {'Real-time' if realtime else 'Serverless'} (SERVERLESS={'False' if realtime else 'True'})")
-    print(f"🔄  Recreate: {recreate}")
+    print(f"🔄  DynamicTraining: {dt}")
+    print(f"🆕  Promote: {promote}")
     print(f"🆔  Message ID: {message_id}")
     print("\n🔍  MONITORING LOCATIONS:")
     print(f"   • SQS Queue: AWS Console → SQS → {queue_name}")
@@ -144,13 +154,13 @@ def main():
         help="Create realtime endpoints (default is serverless)",
     )
     parser.add_argument(
-        "--recreate",
+        "--dt",
         action="store_true",
-        help="Set RECREATE=True (will force recreation of resources)",
+        help="Set DT=True (models and endpoints will have '-dt' suffix)",
     )
     args = parser.parse_args()
     try:
-        submit_to_sqs(args.script_file, args.size, realtime=args.realtime, recreate=args.recreate)
+        submit_to_sqs(args.script_file, args.size, realtime=args.realtime, dt=args.dt)
     except Exception as e:
         print(f"\n❌  ERROR: {e}")
         log.error(f"Error: {e}")

workbench/utils/xgboost_model_utils.py

@@ -386,6 +386,106 @@ def cross_fold_inference(workbench_model: Any, nfolds: int = 5) -> Tuple[Dict[st
     return metrics_dict, predictions_df
 
 
+def leave_one_out_inference(workbench_model: Any) -> pd.DataFrame:
+    """
+    Performs leave-one-out cross-validation (parallelized).
+    For datasets > 1000 rows, first identifies top 100 worst predictions via 10-fold CV,
+    then performs true leave-one-out on those 100 samples.
+    Each model trains on ALL data except one sample.
+    """
+    from workbench.api import FeatureSet
+    from joblib import Parallel, delayed
+    from tqdm import tqdm
+
+    def train_and_predict_one(model_params, is_classifier, X, y, train_idx, val_idx):
+        """Train on train_idx, predict on val_idx."""
+        model = xgb.XGBClassifier(**model_params) if is_classifier else xgb.XGBRegressor(**model_params)
+        model.fit(X[train_idx], y[train_idx])
+        return model.predict(X[val_idx])[0]
+
+    # Load model and get params
+    model_artifact_uri = workbench_model.model_data_url()
+    loaded_model = xgboost_model_from_s3(model_artifact_uri)
+    if loaded_model is None:
+        log.error("No XGBoost model found in the artifact.")
+        return pd.DataFrame()
+
+    if isinstance(loaded_model, (xgb.XGBClassifier, xgb.XGBRegressor)):
+        is_classifier = isinstance(loaded_model, xgb.XGBClassifier)
+        model_params = loaded_model.get_params()
+    elif isinstance(loaded_model, xgb.Booster):
+        log.warning("Deprecated: Loaded model is a Booster, wrapping in sklearn model.")
+        is_classifier = workbench_model.model_type.value == "classifier"
+        model_params = {"enable_categorical": True}
+    else:
+        log.error(f"Unexpected model type: {type(loaded_model)}")
+        return pd.DataFrame()
+
+    # Load and prepare data
+    fs = FeatureSet(workbench_model.get_input())
+    df = fs.view("training").pull_dataframe()
+    id_col = fs.id_column
+    target_col = workbench_model.target()
+    feature_cols = workbench_model.features()
+
+    # Convert string features to categorical
+    for col in feature_cols:
+        if df[col].dtype in ["object", "string"]:
+            df[col] = df[col].astype("category")
+
+    # Determine which samples to run LOO on
+    if len(df) > 1000:
+        log.important(f"Dataset has {len(df)} rows. Running 10-fold CV to identify top 1000 worst predictions...")
+        _, predictions_df = cross_fold_inference(workbench_model, nfolds=10)
+        predictions_df["residual_abs"] = np.abs(predictions_df[target_col] - predictions_df["prediction"])
+        worst_samples = predictions_df.nlargest(1000, "residual_abs")
+        worst_ids = worst_samples[id_col].values
+        loo_indices = df[df[id_col].isin(worst_ids)].index.values
+        log.important(f"Running leave-one-out CV on 1000 worst samples. Each model trains on {len(df)-1} rows...")
+    else:
+        log.important(f"Running leave-one-out CV on all {len(df)} samples...")
+        loo_indices = df.index.values
+
+    # Prepare full dataset for training
+    X_full = df[feature_cols].values
+    y_full = df[target_col].values
+
+    # Encode target if classifier
+    label_encoder = LabelEncoder() if is_classifier else None
+    if label_encoder:
+        y_full = label_encoder.fit_transform(y_full)
+
+    # Generate LOO splits
+    splits = []
+    for loo_idx in loo_indices:
+        train_idx = np.delete(np.arange(len(X_full)), loo_idx)
+        val_idx = np.array([loo_idx])
+        splits.append((train_idx, val_idx))
+
+    # Parallel execution
+    predictions = Parallel(n_jobs=4)(
+        delayed(train_and_predict_one)(model_params, is_classifier, X_full, y_full, train_idx, val_idx)
+        for train_idx, val_idx in tqdm(splits, desc="LOO CV")
+    )
+
+    # Build results dataframe
+    predictions_array = np.array(predictions)
+    if label_encoder:
+        predictions_array = label_encoder.inverse_transform(predictions_array.astype(int))
+
+    predictions_df = pd.DataFrame(
+        {
+            id_col: df.loc[loo_indices, id_col].values,
+            target_col: df.loc[loo_indices, target_col].values,
+            "prediction": predictions_array,
+        }
+    )
+
+    predictions_df["residual_abs"] = np.abs(predictions_df[target_col] - predictions_df["prediction"])
+
+    return predictions_df
+
+
 if __name__ == "__main__":
     """Exercise the Model Utilities"""
     from workbench.api import Model, FeatureSet

{workbench-0.8.184.dist-info → workbench-0.8.186.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: workbench
-Version: 0.8.184
+Version: 0.8.186
 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

{workbench-0.8.184.dist-info → workbench-0.8.186.dist-info}/RECORD

@@ -54,9 +54,9 @@ workbench/core/artifacts/cached_artifact_mixin.py,sha256=ngqFLZ4cQx_TFouXZgXZQsv
 workbench/core/artifacts/data_capture_core.py,sha256=q8f79rRTYiZ7T4IQRWXl8ZvPpcvZyNxYERwvo8o0OQc,14858
 workbench/core/artifacts/data_source_abstract.py,sha256=5IRCzFVK-17cd4NXPMRfx99vQAmQ0WHE5jcm5RfsVTg,10619
 workbench/core/artifacts/data_source_factory.py,sha256=YL_tA5fsgubbB3dPF6T4tO0rGgz-6oo3ge4i_YXVC-M,2380
-workbench/core/artifacts/endpoint_core.py,sha256=b3cNj1UnlHmQdG1C8bmD2jWpD4h-O6F-75fWSm01uGU,51850
+workbench/core/artifacts/endpoint_core.py,sha256=FUBs8z5l0D3UsVqmQzjlzkVDzN0fhMcqKXTLAAG1gmc,51966
 workbench/core/artifacts/feature_set_core.py,sha256=7b1o_PzxtwaYC-W2zxlkltiO0fYULA8CVGWwHNmqgtI,31457
-workbench/core/artifacts/model_core.py,sha256=wjoa2GQnzrrTM-E2VgYZHT9Ixebl3LaKbJL0YvEdrJY,51546
+workbench/core/artifacts/model_core.py,sha256=x_FloG9bMUTqUBDYdfl68AaakwNMBCl-BcP-1E9ZpuQ,51545
 workbench/core/artifacts/monitor_core.py,sha256=M307yz7tEzOEHgv-LmtVy9jKjSbM98fHW3ckmNYrwlU,27897
 workbench/core/cloud_platform/cloud_meta.py,sha256=-g4-LTC3D0PXb3VfaXdLR1ERijKuHdffeMK_zhD-koQ,8809
 workbench/core/cloud_platform/aws/README.md,sha256=QT5IQXoUHbIA0qQ2wO6_2P2lYjYQFVYuezc22mWY4i8,97
@@ -109,7 +109,7 @@ workbench/core/transforms/pandas_transforms/__init__.py,sha256=xL4MT8-fZ1SFqDbTL
 workbench/core/transforms/pandas_transforms/data_to_pandas.py,sha256=sJHPeuNF8Q8aQqgRnkdWkyvur5cbggdUVIwR-xF3Dlo,3621
 workbench/core/transforms/pandas_transforms/features_to_pandas.py,sha256=af6xdPt2V4zhh-SzQa_UYxdmNMzMLXbrbsznV5QoIJg,3441
 workbench/core/transforms/pandas_transforms/pandas_to_data.py,sha256=cqo6hQmzUGUFACvNuVLZQdgrlXrQIu4NjqK-ujPmoIc,9181
-workbench/core/transforms/pandas_transforms/pandas_to_features.py,sha256=XiUz2BqOX4N34g6hvFvcLswhkEouyU0AjyIy9EGv2zg,20440
+workbench/core/transforms/pandas_transforms/pandas_to_features.py,sha256=mj00L40PXhw-JHG2SZe53yJAzicgn4xuM2VbmOY-wsM,21480
 workbench/core/transforms/pandas_transforms/pandas_to_features_chunked.py,sha256=0R8mQlWfbIlTVmYUmrtu2gsw0AE815k6kqPgpd0bmyQ,4422
 workbench/core/views/__init__.py,sha256=UZJMAJBCMVM3uSYmnFg8c2LWtdu9-479WNAdVMIohAc,962
 workbench/core/views/column_subset_view.py,sha256=vGDKTTGrPIY-IFOeWvudJrhKiq0OjWDp5rTuuj-X40U,4261
@@ -156,8 +156,8 @@ workbench/model_scripts/pytorch_model/requirements.txt,sha256=ICS5nW0wix44EJO2tJ
 workbench/model_scripts/scikit_learn/generated_model_script.py,sha256=c73ZpJBlU5k13Nx-ZDkLXu7da40CYyhwjwwmuPq6uLg,12870
 workbench/model_scripts/scikit_learn/requirements.txt,sha256=aVvwiJ3LgBUhM_PyFlb2gHXu_kpGPho3ANBzlOkfcvs,107
 workbench/model_scripts/scikit_learn/scikit_learn.template,sha256=QQvqx-eX9ZTbYmyupq6R6vIQwosmsmY_MRBPaHyfjdk,12586
-workbench/model_scripts/uq_models/generated_model_script.py,sha256=OS_ufhyLR9IQcyRV2ukO_CfDnjp60UE9kwcAN4RY0Is,21191
-workbench/model_scripts/uq_models/mapie.template,sha256=8VzoP-Wp3ECVIDqXVkiTS6bwmn3cd3dDZ2WjYPzXTi8,18955
+workbench/model_scripts/uq_models/generated_model_script.py,sha256=U4_41APyNISnJ3EHnXiaSIEdb3E1M1JT7ECNjsoX4fI,21197
+workbench/model_scripts/uq_models/mapie.template,sha256=2HIwB_658IsZiLIV1RViIZBIGgXxDsJPZinDUu8SchU,18961
 workbench/model_scripts/uq_models/requirements.txt,sha256=fw7T7t_YJAXK3T6Ysbesxh_Agx_tv0oYx72cEBTqRDY,98
 workbench/model_scripts/xgb_model/generated_model_script.py,sha256=Tbn7EMXxZZO8rDdKQ5fYCbpltACsMXNvuusLL9p-U5c,22319
 workbench/model_scripts/xgb_model/requirements.txt,sha256=jWlGc7HH7vqyukTm38LN4EyDi8jDUPEay4n45z-30uc,104
@@ -169,7 +169,7 @@ workbench/resources/signature_verify_pub.pem,sha256=V3-u-3_z2PH-805ybkKvzDOBwAbv
 workbench/scripts/check_double_bond_stereo.py,sha256=p5hnL54Weq77ES0HCELq9JeoM-PyUGkvVSeWYF2dKyo,7776
 workbench/scripts/glue_launcher.py,sha256=bIKQvfGxpAhzbeNvTnHfRW_5kQhY-169_868ZnCejJk,10692
 workbench/scripts/ml_pipeline_batch.py,sha256=1T5JnLlUJR7bwAGBLHmLPOuj1xFRqVIQX8PsuDhHy8o,4907
-workbench/scripts/ml_pipeline_sqs.py,sha256=s1861q4zuvV-aSOhwy8xW1xid9yDVNGioDHxba80Qpg,6185
+workbench/scripts/ml_pipeline_sqs.py,sha256=LxZyaNKmwt3L7SURyO3lwO64FQ0Y0s4HwKPkkahlhUU,6395
 workbench/scripts/monitor_cloud_watch.py,sha256=s7MY4bsHts0nup9G0lWESCvgJZ9Mw1Eo-c8aKRgLjMw,9235
 workbench/scripts/redis_expire.py,sha256=DxI_RKSNlrW2BsJZXcsSbaWGBgPZdPhtzHjV9SUtElE,1120
 workbench/scripts/redis_report.py,sha256=iaJSuGPyLCs6e0TMcZDoT0YyJ43xJ1u74YD8FLnnUg4,990
@@ -242,7 +242,7 @@ workbench/utils/workbench_cache.py,sha256=IQchxB81iR4eVggHBxUJdXxUCRkqWz1jKe5gxN
 workbench/utils/workbench_event_bridge.py,sha256=z1GmXOB-Qs7VOgC6Hjnp2DI9nSEWepaSXejACxTIR7o,4150
 workbench/utils/workbench_logging.py,sha256=WCuMWhQwibrvcGAyj96h2wowh6dH7zNlDJ7sWUzdCeI,10263
 workbench/utils/workbench_sqs.py,sha256=RwM80z7YWwdtMaCKh7KWF8v38f7eBRU7kyC7ZhTRuI0,2072
-workbench/utils/xgboost_model_utils.py,sha256=wSUrs9VlftaTZ-cWZMEeHY6TmcLvxwrKk4S4lr7kWWw,17482
+workbench/utils/xgboost_model_utils.py,sha256=rPfbl5sCZOttkilAHSmYU_u9JIDeYsGi2JrEs-zzcwI,21597
 workbench/utils/chem_utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 workbench/utils/chem_utils/fingerprints.py,sha256=Qvs8jaUwguWUq3Q3j695MY0t0Wk3BvroW-oWBwalMUo,5255
 workbench/utils/chem_utils/misc.py,sha256=Nevf8_opu-uIPrv_1_0ubuFVVo2_fGUkMoLAHB3XAeo,7372
@@ -287,9 +287,9 @@ workbench/web_interface/page_views/main_page.py,sha256=X4-KyGTKLAdxR-Zk2niuLJB2Y
 workbench/web_interface/page_views/models_page_view.py,sha256=M0bdC7bAzLyIaE2jviY12FF4abdMFZmg6sFuOY_LaGI,2650
 workbench/web_interface/page_views/page_view.py,sha256=Gh6YnpOGlUejx-bHZAf5pzqoQ1H1R0OSwOpGhOBO06w,455
 workbench/web_interface/page_views/pipelines_page_view.py,sha256=v2pxrIbsHBcYiblfius3JK766NZ7ciD2yPx0t3E5IJo,2656
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