workbench 0.8.201__py3-none-any.whl → 0.8.204__py3-none-any.whl

workbench/model_scripts/uq_models/mapie.template

@@ -5,7 +5,8 @@ from xgboost import XGBRegressor
 from sklearn.model_selection import train_test_split
 
 # Model Performance Scores
-from sklearn.metrics import mean_absolute_error, r2_score, root_mean_squared_error
+from sklearn.metrics import mean_absolute_error, median_absolute_error, r2_score, root_mean_squared_error
+from scipy.stats import spearmanr
 
 from io import StringIO
 import json
@@ -277,10 +278,15 @@ if __name__ == "__main__":
     xgb_mae = mean_absolute_error(y_validate, y_pred_xgb)
     xgb_r2 = r2_score(y_validate, y_pred_xgb)
 
+    xgb_medae = median_absolute_error(y_validate, y_pred_xgb)
+    xgb_spearman = spearmanr(y_validate, y_pred_xgb).correlation
+
     print(f"\nXGBoost Point Prediction Performance:")
-    print(f"RMSE: {xgb_rmse:.3f}")
-    print(f"MAE: {xgb_mae:.3f}")
-    print(f"R2: {xgb_r2:.3f}")
+    print(f"rmse: {xgb_rmse:.3f}")
+    print(f"mae: {xgb_mae:.3f}")
+    print(f"medae: {xgb_medae:.3f}")
+    print(f"r2: {xgb_r2:.3f}")
+    print(f"spearmanr: {xgb_spearman:.3f}")
 
     # Define confidence levels we want to model
     confidence_levels = [0.50, 0.68, 0.80, 0.90, 0.95]  # 50%, 68%, 80%, 90%, 95% confidence intervals
@@ -336,11 +342,14 @@ if __name__ == "__main__":
         coverage = np.mean((y_validate >= y_pis[:, 0, 0]) & (y_validate <= y_pis[:, 1, 0]))
         print(f"  Coverage: Target={confidence_level * 100:.0f}%, Empirical={coverage * 100:.1f}%")
 
+    support = len(df_val)
     print(f"\nOverall Model Performance Summary:")
-    print(f"XGBoost RMSE: {xgb_rmse:.3f}")
-    print(f"XGBoost MAE: {xgb_mae:.3f}")
-    print(f"XGBoost R2: {xgb_r2:.3f}")
-    print(f"NumRows: {len(df_val)}")
+    print(f"rmse: {xgb_rmse:.3f}")
+    print(f"mae: {xgb_mae:.3f}")
+    print(f"medae: {xgb_medae:.3f}")
+    print(f"r2: {xgb_r2:.3f}")
+    print(f"spearmanr: {xgb_spearman:.3f}")
+    print(f"support: {support}")
 
     # Analyze interval widths across confidence levels
     print(f"\nInterval Width Analysis:")

workbench/model_scripts/xgb_model/generated_model_script.py

@@ -6,11 +6,13 @@ import numpy as np
 # Model Performance Scores
 from sklearn.metrics import (
     mean_absolute_error,
+    median_absolute_error,
     r2_score,
     root_mean_squared_error,
     precision_recall_fscore_support,
     confusion_matrix,
 )
+from scipy.stats import spearmanr
 
 # Classification Encoder
 from sklearn.preprocessing import LabelEncoder
@@ -26,13 +28,35 @@ import os
 import pandas as pd
 from typing import List, Tuple
 
+# Default Hyperparameters for XGBoost
+DEFAULT_HYPERPARAMETERS = {
+    # Core tree parameters
+    "n_estimators": 200,  # More trees for better signal capture when we have lots of features
+    "max_depth": 6,  # Medium depth
+    "learning_rate": 0.05,  # Lower rate with more estimators for smoother learning
+
+    # Sampling parameters
+    "subsample": 0.7,  # Moderate row sampling to reduce overfitting
+    "colsample_bytree": 0.6,  # More aggressive feature sampling given lots of features
+    "colsample_bylevel": 0.8,  # Additional feature sampling at each tree level
+
+    # Regularization
+    "min_child_weight": 5,  # Higher to prevent overfitting on small groups
+    "gamma": 0.2,  # Moderate pruning - you have real signal so don't over-prune
+    "reg_alpha": 0.5,  # L1 for feature selection (useful with many features)
+    "reg_lambda": 2.0,  # Strong L2 to smooth predictions
+
+    # Random seed
+    "random_state": 42,
+}
+
 # Template Parameters
 TEMPLATE_PARAMS = {
-    "model_type": "regressor",
-    "target": "class_number_of_rings",
-    "features": ['length', 'diameter', 'height', 'whole_weight', 'shucked_weight', 'viscera_weight', 'shell_weight', 'sex'],
+    "model_type": "classifier",
+    "target": "wine_class",
+    "features": ['alcohol', 'malic_acid', 'ash', 'alcalinity_of_ash', 'magnesium', 'total_phenols', 'flavanoids', 'nonflavanoid_phenols', 'proanthocyanins', 'color_intensity', 'hue', 'od280_od315_of_diluted_wines', 'proline'],
     "compressed_features": [],
-    "model_metrics_s3_path": "s3://sandbox-sageworks-artifacts/models/abalone-regression/training",
+    "model_metrics_s3_path": "s3://sandbox-sageworks-artifacts/models/wine-classification/training",
     "train_all_data": False,
     "hyperparameters": {},
 }
@@ -208,7 +232,7 @@ if __name__ == "__main__":
     model_type = TEMPLATE_PARAMS["model_type"]
     model_metrics_s3_path = TEMPLATE_PARAMS["model_metrics_s3_path"]
     train_all_data = TEMPLATE_PARAMS["train_all_data"]
-    hyperparameters = TEMPLATE_PARAMS["hyperparameters"]
+    hyperparameters = {**DEFAULT_HYPERPARAMETERS, **TEMPLATE_PARAMS["hyperparameters"]}
     validation_split = 0.2
 
     # Script arguments for input/output directories
@@ -348,11 +372,16 @@ if __name__ == "__main__":
         # Calculate various model performance metrics (regression)
         rmse = root_mean_squared_error(y_validate, preds)
         mae = mean_absolute_error(y_validate, preds)
+        medae = median_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)}")
+        spearman_corr = spearmanr(y_validate, preds).correlation
+        support = len(df_val)
+        print(f"rmse: {rmse:.3f}")
+        print(f"mae: {mae:.3f}")
+        print(f"medae: {medae:.3f}")
+        print(f"r2: {r2:.3f}")
+        print(f"spearmanr: {spearman_corr:.3f}")
+        print(f"support: {support}")
 
     # Now save the model to the standard place/name
     joblib.dump(xgb_model, os.path.join(args.model_dir, "xgb_model.joblib"))

workbench/model_scripts/xgb_model/xgb_model.template

@@ -6,11 +6,13 @@ import numpy as np
 # Model Performance Scores
 from sklearn.metrics import (
     mean_absolute_error,
+    median_absolute_error,
     r2_score,
     root_mean_squared_error,
     precision_recall_fscore_support,
     confusion_matrix,
 )
+from scipy.stats import spearmanr
 
 # Classification Encoder
 from sklearn.preprocessing import LabelEncoder
@@ -26,6 +28,28 @@ import os
 import pandas as pd
 from typing import List, Tuple
 
+# Default Hyperparameters for XGBoost
+DEFAULT_HYPERPARAMETERS = {
+    # Core tree parameters
+    "n_estimators": 200,  # More trees for better signal capture when we have lots of features
+    "max_depth": 6,  # Medium depth
+    "learning_rate": 0.05,  # Lower rate with more estimators for smoother learning
+
+    # Sampling parameters
+    "subsample": 0.7,  # Moderate row sampling to reduce overfitting
+    "colsample_bytree": 0.6,  # More aggressive feature sampling given lots of features
+    "colsample_bylevel": 0.8,  # Additional feature sampling at each tree level
+
+    # Regularization
+    "min_child_weight": 5,  # Higher to prevent overfitting on small groups
+    "gamma": 0.2,  # Moderate pruning - you have real signal so don't over-prune
+    "reg_alpha": 0.5,  # L1 for feature selection (useful with many features)
+    "reg_lambda": 2.0,  # Strong L2 to smooth predictions
+
+    # Random seed
+    "random_state": 42,
+}
+
 # Template Parameters
 TEMPLATE_PARAMS = {
     "model_type": "{{model_type}}",
@@ -208,7 +232,7 @@ if __name__ == "__main__":
     model_type = TEMPLATE_PARAMS["model_type"]
     model_metrics_s3_path = TEMPLATE_PARAMS["model_metrics_s3_path"]
     train_all_data = TEMPLATE_PARAMS["train_all_data"]
-    hyperparameters = TEMPLATE_PARAMS["hyperparameters"]
+    hyperparameters = {**DEFAULT_HYPERPARAMETERS, **TEMPLATE_PARAMS["hyperparameters"]}
     validation_split = 0.2
 
     # Script arguments for input/output directories
@@ -348,11 +372,16 @@ if __name__ == "__main__":
         # Calculate various model performance metrics (regression)
         rmse = root_mean_squared_error(y_validate, preds)
         mae = mean_absolute_error(y_validate, preds)
+        medae = median_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)}")
+        spearman_corr = spearmanr(y_validate, preds).correlation
+        support = len(df_val)
+        print(f"rmse: {rmse:.3f}")
+        print(f"mae: {mae:.3f}")
+        print(f"medae: {medae:.3f}")
+        print(f"r2: {r2:.3f}")
+        print(f"spearmanr: {spearman_corr:.3f}")
+        print(f"support: {support}")
 
     # Now save the model to the standard place/name
     joblib.dump(xgb_model, os.path.join(args.model_dir, "xgb_model.joblib"))

workbench/resources/open_source_api.key

@@ -1 +1 @@
-eyJsaWNlbnNlX2lkIjogIk9wZW5fU291cmNlX0xpY2Vuc2UiLCAiY29tcGFueSI6ICIiLCAiYXdzX2FjY291bnRfaWQiOiAiIiwgInRpZXIiOiAiRW50ZXJwcmlzZSBQcm8iLCAiZmVhdHVyZXMiOiBbInBsdWdpbnMiLCAicGFnZXMiLCAidGhlbWVzIiwgInBpcGVsaW5lcyIsICJicmFuZGluZyJdLCAiZXhwaXJlcyI6ICIyMDI2LTAxLTE0In02zCDRy41wKRViRnGmodczFWexLyfXYrJWSuVQQbhbWeRttQRv6zpo9x4O2yBjdRfhb9E7mFUppNiOS_ZGK-bL71nGHt_Mc8niG8jkpvKX9qZ6BqkXF_vzDIOcI8iGiwB3wikeVO4zRLD1AI0U3cgYmIyGXI9QKJ9L7IHyQ0TWqw==
+eyJsaWNlbnNlX2lkIjogIk9wZW5fU291cmNlX0xpY2Vuc2UiLCAiY29tcGFueSI6ICIiLCAiYXdzX2FjY291bnRfaWQiOiAiIiwgInRpZXIiOiAiRW50ZXJwcmlzZSBQcm8iLCAiZmVhdHVyZXMiOiBbInBsdWdpbnMiLCAicGFnZXMiLCAidGhlbWVzIiwgInBpcGVsaW5lcyIsICJicmFuZGluZyJdLCAiZXhwaXJlcyI6ICIyMDI2LTEyLTA1In1IsmpkuybFALADkRj_RfmkQ0LAIsQeXRE7Uoc3DL1UrDr-rSnwu-PDqsKBUkX6jPRFZV3DLxNjBapxPeEIFhfvxvjzz_sc6CwtxNpZ3bPmxSPs2W-j3xZS4-XyEqIilcwSkWh-NU1u27gCuuivn5eiUmIYJGAp0wdVkeE6_Z9dlg==

workbench/utils/chemprop_utils.py

@@ -22,6 +22,7 @@ from sklearn.preprocessing import LabelEncoder
 
 from workbench.utils.model_utils import safe_extract_tarfile
 from workbench.utils.pandas_utils import expand_proba_column
+from workbench.utils.aws_utils import pull_s3_data
 
 log = logging.getLogger("workbench")
 
@@ -160,7 +161,7 @@ def _build_mpnn_model(
     # Model hyperparameters with defaults
     hidden_dim = hyperparameters.get("hidden_dim", 300)
     depth = hyperparameters.get("depth", 3)
-    dropout = hyperparameters.get("dropout", 0.0)
+    dropout = hyperparameters.get("dropout", 0.1)
     ffn_hidden_dim = hyperparameters.get("ffn_hidden_dim", 300)
     ffn_num_layers = hyperparameters.get("ffn_num_layers", 1)
 
@@ -283,6 +284,42 @@ def _get_n_extra_descriptors(loaded_model: Any) -> int:
     return 0
 
 
+def pull_cv_results(workbench_model: Any) -> Tuple[pd.DataFrame, pd.DataFrame]:
+    """Pull cross-validation results from AWS training artifacts.
+
+    This retrieves the validation predictions and training metrics that were
+    saved during model training.
+
+    Args:
+        workbench_model: Workbench model object
+
+    Returns:
+        Tuple of:
+            - DataFrame with training metrics
+            - DataFrame with validation predictions
+    """
+    # Get the validation predictions from S3
+    s3_path = f"{workbench_model.model_training_path}/validation_predictions.csv"
+    predictions_df = pull_s3_data(s3_path)
+
+    if predictions_df is None:
+        raise ValueError(f"No validation predictions found at {s3_path}")
+
+    log.info(f"Pulled {len(predictions_df)} validation predictions from {s3_path}")
+
+    # Get training metrics from model metadata
+    training_metrics = workbench_model.workbench_meta().get("workbench_training_metrics")
+
+    if training_metrics is None:
+        log.warning(f"No training metrics found in model metadata for {workbench_model.model_name}")
+        metrics_df = pd.DataFrame({"error": [f"No training metrics found for {workbench_model.model_name}"]})
+    else:
+        metrics_df = pd.DataFrame.from_dict(training_metrics)
+        log.info(f"Metrics summary:\n{metrics_df.to_string(index=False)}")
+
+    return metrics_df, predictions_df
+
+
 def cross_fold_inference(
     workbench_model: Any,
     nfolds: int = 5,

workbench/utils/pytorch_utils.py

@@ -29,6 +29,7 @@ from sklearn.preprocessing import LabelEncoder
 
 from workbench.utils.model_utils import safe_extract_tarfile
 from workbench.utils.pandas_utils import expand_proba_column
+from workbench.utils.aws_utils import pull_s3_data
 
 log = logging.getLogger("workbench")
 
@@ -78,18 +79,11 @@ def load_pytorch_model_artifacts(model_dir: str) -> Tuple[Any, dict]:
     if not os.path.exists(model_path):
         raise FileNotFoundError(f"No tabular_model directory found in {model_dir}")
 
-    # Remove callbacks.sav if it exists - it's not needed for inference and causes
-    # GPU->CPU loading issues (joblib.load doesn't support map_location)
-    callbacks_path = os.path.join(model_path, "callbacks.sav")
-    if os.path.exists(callbacks_path):
-        os.remove(callbacks_path)
-
     # PyTorch Tabular needs write access, so chdir to /tmp
     original_cwd = os.getcwd()
     try:
         os.chdir("/tmp")
-        # map_location="cpu" ensures GPU-trained models work on CPU
-        model = TabularModel.load_model(model_path, map_location="cpu")
+        model = TabularModel.load_model(model_path)
     finally:
         os.chdir(original_cwd)
 
@@ -158,6 +152,42 @@ def _extract_model_configs(loaded_model: Any, n_train: int) -> dict:
     return {"trainer": trainer_config, "model": model_config}
 
 
+def pull_cv_results(workbench_model: Any) -> Tuple[pd.DataFrame, pd.DataFrame]:
+    """Pull cross-validation results from AWS training artifacts.
+
+    This retrieves the validation predictions and training metrics that were
+    saved during model training.
+
+    Args:
+        workbench_model: Workbench model object
+
+    Returns:
+        Tuple of:
+            - DataFrame with training metrics
+            - DataFrame with validation predictions
+    """
+    # Get the validation predictions from S3
+    s3_path = f"{workbench_model.model_training_path}/validation_predictions.csv"
+    predictions_df = pull_s3_data(s3_path)
+
+    if predictions_df is None:
+        raise ValueError(f"No validation predictions found at {s3_path}")
+
+    log.info(f"Pulled {len(predictions_df)} validation predictions from {s3_path}")
+
+    # Get training metrics from model metadata
+    training_metrics = workbench_model.workbench_meta().get("workbench_training_metrics")
+
+    if training_metrics is None:
+        log.warning(f"No training metrics found in model metadata for {workbench_model.model_name}")
+        metrics_df = pd.DataFrame({"error": [f"No training metrics found for {workbench_model.model_name}"]})
+    else:
+        metrics_df = pd.DataFrame.from_dict(training_metrics)
+        log.info(f"Metrics summary:\n{metrics_df.to_string(index=False)}")
+
+    return metrics_df, predictions_df
+
+
 def cross_fold_inference(
     workbench_model: Any,
     nfolds: int = 5,

workbench/web_interface/components/model_plot.py

@@ -36,8 +36,14 @@ class ModelPlot(ComponentInterface):
             if df is None:
                 return self.display_text("No Data")
 
-            # Calculate the distance from the diagonal for each point
+            # Grab the target(s) for this model
             target = model.target()
+
+            # For multi-task models, match target to inference_run name or default to first
+            if isinstance(target, list):
+                target = next((t for t in target if t in inference_run), target[0])
+
+            # Compute error for coloring
             df["error"] = abs(df["prediction"] - df[target])
             return ScatterPlot().update_properties(
                 df,

{workbench-0.8.201.dist-info → workbench-0.8.204.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: workbench
-Version: 0.8.201
+Version: 0.8.204
 Summary: Workbench: A Dashboard and Python API for creating and deploying AWS SageMaker Model Pipelines
 Author-email: SuperCowPowers LLC <support@supercowpowers.com>
 License: MIT License
@@ -52,7 +52,7 @@ 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>=0.1.10
+Requires-Dist: workbench-bridges>=0.1.15
 Provides-Extra: ui
 Requires-Dist: plotly>=6.0.0; extra == "ui"
 Requires-Dist: dash>3.0.0; extra == "ui"

{workbench-0.8.201.dist-info → workbench-0.8.204.dist-info}/RECORD

@@ -30,14 +30,14 @@ workbench/algorithms/sql/value_counts.py,sha256=F-rZoLTTKv1cHYl2_tDlvWDjczy76uLT
 workbench/api/__init__.py,sha256=KDKzFb4SL8AArtd9ucTkFYdCxbsBMbK1ZMkj0G2rACY,1065
 workbench/api/compound.py,sha256=kf5EaM5qjWwsZutcxqj9IC_MPnDV1uVHDMns9OA_GOo,2545
 workbench/api/data_source.py,sha256=Ngz36YZWxFfpJbmURhM1LQPYjh5kdpZNGo6_fCRePbA,8321
-workbench/api/df_store.py,sha256=Wybb3zO-jPpAi2Ns8Ks1-lagvXAaBlRpBZHhnnl3Lms,6131
+workbench/api/df_store.py,sha256=1qSYM3Xb4MwMMTMaF3CX0hOCEzhIbnra5Deivg4cryk,3014
 workbench/api/endpoint.py,sha256=spLse2UoAsZdu_ZxmAvMJX_aX-zutAsQ5_SPm9Xt-nA,3839
-workbench/api/feature_set.py,sha256=igzOnDbdU-qkdrYZ4ldvfjiQtC1Mvj-4j8YbHuPcY2w,6903
+workbench/api/feature_set.py,sha256=K0Sl59yAf_qZr8EH4rPjDotezCwP5Q7aG38FGaF4zi0,8062
 workbench/api/graph_store.py,sha256=LremJyPrQFgsHb7hxsctuCsoxx3p7TKtaY5qALHe6pc,4372
 workbench/api/meta.py,sha256=1_9989cPvf3hd3tA-83hLijOGNnhwXAF8aZF45adeDQ,8596
 workbench/api/model.py,sha256=fncUc8MJwXyteKeXOlAy5IMjE48sH_VmDBi3P2MPGG4,4458
 workbench/api/monitor.py,sha256=Cez89Uac7Tzt47FxkjoX-YDGccEhvBcxw3sZFtw4ud8,4506
-workbench/api/parameter_store.py,sha256=7BObkuATuP6C5AG_46kCWsmuCwuh1vgMJDBSN0gTkwM,4294
+workbench/api/parameter_store.py,sha256=_3MmPxKiVy7_OIgCSRlUv9xbk8nuiOWiCtZgT-AxN1k,2574
 workbench/api/pipeline.py,sha256=MSYGrDSXrRB_oQELtAlOwBfxSBTw3REAkHy5XBHau0Y,6261
 workbench/cached/__init__.py,sha256=wvTyIFvusv2HjU3yop6OSr3js5_-SZuR8nPmlCuZQJ4,525
 workbench/cached/cached_data_source.py,sha256=A0o4H9g1aEms8HkOHWnb46vJ5fx6ebs1aCYaQcf8gPI,2649
@@ -48,23 +48,23 @@ workbench/cached/cached_model.py,sha256=iMc_fySUE5qau3feduVXMNb24JY0sBjt1g6WeLLc
 workbench/cached/cached_pipeline.py,sha256=QOVnEKu5RbIdlNpJUi-0Ebh0_-C68RigSPwKh4dvZTM,1948
 workbench/core/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 workbench/core/artifacts/__init__.py,sha256=ukcgbYlI9m99bzwaBNO01K1h0-cQkzsbh_jT_GyQ-LY,1034
-workbench/core/artifacts/artifact.py,sha256=WFGC1F61d7uFSRB7UTWYOF8O_wk8F9rn__THJL2veLM,17752
+workbench/core/artifacts/artifact.py,sha256=scWUbX2Sk1rxT8VEm_Z7YTxbOzkDASNyqqXB56xLZ2w,17721
 workbench/core/artifacts/athena_source.py,sha256=RNmCe7s6uH4gVHpcdJcL84aSbF5Q1ahJBLLGwHYRXEU,26081
 workbench/core/artifacts/cached_artifact_mixin.py,sha256=ngqFLZ4cQx_TFouXZgXZQsv_7W6XCvxVGXXSfzzaft8,3775
 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=JNKSaJUlxJu3MaIUH1DWt4-3pq1mSKA_iz2O4Z-FhpE,54599
+workbench/core/artifacts/df_store_core.py,sha256=AueNr_JvuLLu_ByE7cb3u-isH9u0Q7cMP-UCgCX-Ctg,3536
+workbench/core/artifacts/endpoint_core.py,sha256=8HlZw4ZTsSIqYrCsbawfqrQMQo4Y9paiudq8ihN1Mzo,59317
 workbench/core/artifacts/feature_set_core.py,sha256=wZy-02WXWmSBet5t8mWXFRdv9O4MtW3hWqJuVv7Kok0,39330
-workbench/core/artifacts/model_core.py,sha256=FYI55IrOP_yFlcskykBJlusll6XudYw64n1vfuR2UjY,52272
+workbench/core/artifacts/model_core.py,sha256=QIgV5MJr8aDY63in83thdNc5-bzkWLn5f5vvsS4aNYo,52348
 workbench/core/artifacts/monitor_core.py,sha256=M307yz7tEzOEHgv-LmtVy9jKjSbM98fHW3ckmNYrwlU,27897
+workbench/core/artifacts/parameter_store_core.py,sha256=sHvjJMuybM4qdcKhH-Sx6Ur6Yn5ozA3QHwtidsnhyG8,2867
 workbench/core/cloud_platform/cloud_meta.py,sha256=-g4-LTC3D0PXb3VfaXdLR1ERijKuHdffeMK_zhD-koQ,8809
 workbench/core/cloud_platform/aws/README.md,sha256=QT5IQXoUHbIA0qQ2wO6_2P2lYjYQFVYuezc22mWY4i8,97
 workbench/core/cloud_platform/aws/aws_account_clamp.py,sha256=V5iVsoGvSRilARtTdExnt27QptzAcJaW0s3nm2B8-ow,8286
-workbench/core/cloud_platform/aws/aws_df_store.py,sha256=utRIlTCPwFneHHZ8_Z3Hw3rOJSeryiFA4wBtucxULRQ,15055
 workbench/core/cloud_platform/aws/aws_graph_store.py,sha256=ytYxQTplUmeWbsPmxyZbf6mO9qyTl60ewlJG8MyfyEY,9414
 workbench/core/cloud_platform/aws/aws_meta.py,sha256=eY9Pn6pl2yAyseACFb2nitR-0vLwG4i8CSEXe8Iaswc,34778
-workbench/core/cloud_platform/aws/aws_parameter_store.py,sha256=pOxlorMvtH_QeuvSlMJrQSeALcRaQSnskR4uPu_xStM,11075
 workbench/core/cloud_platform/aws/aws_secrets_manager.py,sha256=TUnddp1gX-OwxJ_oO5ONh7OI4Z2HC_6euGkJ-himCCk,8615
 workbench/core/cloud_platform/aws/aws_session.py,sha256=2Gc_k4Q87BBeQDgXgVR-w-qmsF6ncZR8wvTeNnixM6k,6926
 workbench/core/cloud_platform/aws/cache_dataframe.py,sha256=VnObkVqcjg7v4fegrIkXR1j-K2AHTBpSAoriUXDe12A,2314
@@ -102,14 +102,14 @@ workbench/core/transforms/features_to_features/__init__.py,sha256=47DEQpj8HBSa-_
 workbench/core/transforms/features_to_features/heavy/emr/Readme.md,sha256=YtQgCEQeKe0CQXQkhzMTYq9xOtCsCYb5P5LW2BmRKWQ,68
 workbench/core/transforms/features_to_features/heavy/glue/Readme.md,sha256=TuyCatWfoDr99zUwvOcxf-TqMkQzaMqXlj5nmFcRzfo,48
 workbench/core/transforms/features_to_model/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-workbench/core/transforms/features_to_model/features_to_model.py,sha256=hALtU7GniRch9-TuMKv-YwTBfq7pfXsgN9lKFs3fj_8,20296
+workbench/core/transforms/features_to_model/features_to_model.py,sha256=JdKKz3eKrKhicA1WxTfmb1IqQNCdHJE0CKDs66bLHYU,21071
 workbench/core/transforms/model_to_endpoint/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-workbench/core/transforms/model_to_endpoint/model_to_endpoint.py,sha256=TIYXvuK0s383PwJ4iS6fCRhuif6oIxsoWb4CpMGJjY4,6358
+workbench/core/transforms/model_to_endpoint/model_to_endpoint.py,sha256=QjfUY_Ay2-W8OszWw2vGtsKfnMY7VjiWQmnjuzLBITk,7020
 workbench/core/transforms/pandas_transforms/__init__.py,sha256=xL4MT8-fZ1SFqDbTLc8XyxjupHtB1YR6Ej0AC2nwd7I,894
 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=mj00L40PXhw-JHG2SZe53yJAzicgn4xuM2VbmOY-wsM,21480
+workbench/core/transforms/pandas_transforms/pandas_to_features.py,sha256=AqXS4ZND7lg94enclRP9wGBrYm4AmhL3c--q0o-6_JM,21972
 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
@@ -123,8 +123,8 @@ workbench/core/views/view.py,sha256=DvmEA1xdvL980GET_cnbmHzqSy6IhlNaZcoQnVTtYis,
 workbench/core/views/view_utils.py,sha256=CwOlpqXpumCr6REi-ey7Qjz5_tpg-s4oWHmlOVu8POQ,12270
 workbench/core/views/storage/mdq_view.py,sha256=qf_ep1KwaXOIfO930laEwNIiCYP7VNOqjE3VdHfopRE,5195
 workbench/model_scripts/script_generation.py,sha256=_AhzM2qzjBuI7pIaXBRZ1YOOs2lwsKQGVM_ovL6T1bo,8135
-workbench/model_scripts/chemprop/chemprop.template,sha256=WjuF61kRxn5wuRDQkxLkcc8voccW8s6oo1XXmDqksYA,37076
-workbench/model_scripts/chemprop/generated_model_script.py,sha256=z79wCajIHYWzWB3dVGGaiQ3M3sPPxcMVY78sx35PQvQ,37079
+workbench/model_scripts/chemprop/chemprop.template,sha256=XcRBEz_JYS1Vjv9MI_5BalvrWL9v2vTq1eRlVpLAtPE,38883
+workbench/model_scripts/chemprop/generated_model_script.py,sha256=lSr5qHZljCzttxlq4YwypUYmYbIAl7flo5RT8nXt_vs,39755
 workbench/model_scripts/chemprop/requirements.txt,sha256=PIuUdPAeDUH3I2M_5nIrCnCfs3FL1l9V5kzHqgCcu7s,281
 workbench/model_scripts/custom_models/chem_info/Readme.md,sha256=mH1lxJ4Pb7F5nBnVXaiuxpi8zS_yjUw_LBJepVKXhlA,574
 workbench/model_scripts/custom_models/chem_info/fingerprints.py,sha256=Qvs8jaUwguWUq3Q3j695MY0t0Wk3BvroW-oWBwalMUo,5255
@@ -141,31 +141,31 @@ workbench/model_scripts/custom_models/proximity/proximity.py,sha256=dPTYD1N-JTIq
 workbench/model_scripts/custom_models/proximity/requirements.txt,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 workbench/model_scripts/custom_models/uq_models/Readme.md,sha256=UVpL-lvtTrLqwBeQFinLhd_uNrEw4JUlggIdUSDrd-w,188
 workbench/model_scripts/custom_models/uq_models/bayesian_ridge.template,sha256=ca3CaAk6HVuNv1HnPgABTzRY3oDrRxomjgD4V1ZDwoc,6448
-workbench/model_scripts/custom_models/uq_models/ensemble_xgb.template,sha256=xlKLHeLQkScONnrlbAGIsrCm2wwsvcfv4Vdrw4nlc_8,13457
+workbench/model_scripts/custom_models/uq_models/ensemble_xgb.template,sha256=449Enh4-7RrMrxt1oS_SHJHGV8yYcFlWHsLrCVTFQGI,13778
 workbench/model_scripts/custom_models/uq_models/gaussian_process.template,sha256=3nMlCi8nEbc4N-MQTzjfIcljfDQkUmWeLBfmd18m5fg,6632
-workbench/model_scripts/custom_models/uq_models/meta_uq.template,sha256=XTfhODRaHlI1jZGo9pSe-TqNsk2_nuSw0xMO2fKzDv8,14011
-workbench/model_scripts/custom_models/uq_models/ngboost.template,sha256=v1rviYTJGJnQRGgAyveXhOQlS-WFCTlc2vdnWq6HIXk,8241
+workbench/model_scripts/custom_models/uq_models/meta_uq.template,sha256=RIC90o9iI37ylOOJBUVDVF2FmYs9kJl8AifL-AYIwAI,14282
+workbench/model_scripts/custom_models/uq_models/ngboost.template,sha256=_ukYcsL4pnWvFV1oA89_wfVpxWbvoEx6MGwKxc38kSI,8512
 workbench/model_scripts/custom_models/uq_models/proximity.py,sha256=dPTYD1N-JTIqg6iL7ak_JSouaCdfmBPjG08IRRvTLXU,15836
 workbench/model_scripts/custom_models/uq_models/requirements.txt,sha256=fw7T7t_YJAXK3T6Ysbesxh_Agx_tv0oYx72cEBTqRDY,98
 workbench/model_scripts/custom_script_example/custom_model_script.py,sha256=T8aydawgRVAdSlDimoWpXxG2YuWWQkbcjBVjAeSG2_0,6408
 workbench/model_scripts/custom_script_example/requirements.txt,sha256=jWlGc7HH7vqyukTm38LN4EyDi8jDUPEay4n45z-30uc,104
-workbench/model_scripts/ensemble_xgb/ensemble_xgb.template,sha256=pWmuo-EVz0owvkRI-h9mUTYt1-ouyD-_yyQu6SQbYZ4,10350
+workbench/model_scripts/ensemble_xgb/ensemble_xgb.template,sha256=lMEx0IkawcpTI52gSjCp1Wr0g2vWd4kIGuIqjXhA2GA,10671
 workbench/model_scripts/ensemble_xgb/requirements.txt,sha256=jWlGc7HH7vqyukTm38LN4EyDi8jDUPEay4n45z-30uc,104
-workbench/model_scripts/pytorch_model/generated_model_script.py,sha256=IP6yRgd3LrtKyCHRPpRJiA0PGwtxZec8PTa8ZLmmVW0,26256
-workbench/model_scripts/pytorch_model/pytorch.template,sha256=FYLIvuSG93yOXNH-Su_1NYRcQ-5wI_DEAuL7Sk-hIGA,23620
+workbench/model_scripts/pytorch_model/generated_model_script.py,sha256=nst6kRN8T_LmmDANAaFYSC9GdGQtrDYdVBs4mU1RJ-U,32883
+workbench/model_scripts/pytorch_model/pytorch.template,sha256=PFmGO_jP8S6RKvAzAXiuogkVXYTb5MKajJk_57qQDcc,30718
 workbench/model_scripts/pytorch_model/requirements.txt,sha256=ICS5nW0wix44EJO2tJszJSaUrSvhSfdedn6FcRInGx4,181
 workbench/model_scripts/scikit_learn/generated_model_script.py,sha256=xhQIglpAgPRCH9iwI3wI0N0V6p9AgqW0mVOMuSXzUCk,17187
 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=QZtOyxQeUdA10Im8mYsbWzxwQbNjYNq0f4c9DDvnQ2M,27275
-workbench/model_scripts/uq_models/mapie.template,sha256=gAY-cMt3E-uWILA6YBQWMeaOrpWSi3ijd35HvB0sDRA,23087
+workbench/model_scripts/uq_models/generated_model_script.py,sha256=ivKtB-3MdJVnppxKez4Vz7jLW5i_sb0gLTGOcYJZ_PM,26758
+workbench/model_scripts/uq_models/mapie.template,sha256=on3I40D7zyNfvfqBf5k8VXCFtmepcxKmqVWCH5Q9S84,23432
 workbench/model_scripts/uq_models/requirements.txt,sha256=fw7T7t_YJAXK3T6Ysbesxh_Agx_tv0oYx72cEBTqRDY,98
-workbench/model_scripts/xgb_model/generated_model_script.py,sha256=ILrmzBENoK1g9QFFXpFz4DGwiF9hwedl8olWI4DT1A8,17982
+workbench/model_scripts/xgb_model/generated_model_script.py,sha256=qUGg5R-boaswzXtgKp_J7JPxFzMdRNv51QeF-lMWL-4,19334
 workbench/model_scripts/xgb_model/requirements.txt,sha256=jWlGc7HH7vqyukTm38LN4EyDi8jDUPEay4n45z-30uc,104
-workbench/model_scripts/xgb_model/xgb_model.template,sha256=hVsPDZkY_2ZL0xNM3YMOew_tgkGa6YfI1KuxHPRJsMg,17909
+workbench/model_scripts/xgb_model/xgb_model.template,sha256=gOXHsymCZjde6L2LvrlTtMRprJ-mXczpE4ZB8mhZZ0s,19168
 workbench/repl/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 workbench/repl/workbench_shell.py,sha256=__FOnBqe3I6Luzb-N9mAecOUfcPEkctzxBfJSKTqDDA,22504
-workbench/resources/open_source_api.key,sha256=3S0OTblsmC0msUPdE_dbBmI83xJNmYscuwLJ57JmuOc,433
+workbench/resources/open_source_api.key,sha256=vi9099CjkNnZ1IXB6AQWcG83iFYn2db0iTfTlpGVA1o,432
 workbench/resources/signature_verify_pub.pem,sha256=V3-u-3_z2PH-805ybkKvzDOBwAbvHxcKn0jLBImEtzM,272
 workbench/scripts/check_double_bond_stereo.py,sha256=p5hnL54Weq77ES0HCELq9JeoM-PyUGkvVSeWYF2dKyo,7776
 workbench/scripts/endpoint_test.py,sha256=G4GdQMa7KlKX7WiUSFX_OHAzDdCyf8ZbVYbZBkAPiSo,5339
@@ -202,7 +202,7 @@ workbench/utils/athena_utils.py,sha256=DDyLhJujzh1PfejtGU7ZzOf5hLPOgoXmi4Lrn-_AJ
 workbench/utils/aws_utils.py,sha256=x8c_WxtdSKmBqNg8P_Z6K2m4AsSMEiD_kh2nVaUZ28c,22077
 workbench/utils/bulk_utils.py,sha256=s1lYN2Uk536MNGetekLYL_VL0N34hUjk1FX9BAz3Qu0,1182
 workbench/utils/cache.py,sha256=0R5RXYEz_XHARK3anmQC4VRMawMks_cJ8S4vwC2roAE,5524
-workbench/utils/chemprop_utils.py,sha256=mQ4_loPHg_yEe7GMzTpsI6vTYenRgCg2BC-v2w6Qe8Q,27368
+workbench/utils/chemprop_utils.py,sha256=0eszF9K2DYB5bOxbWSomr9SuX3QANdF7ROmWa0tikzY,28805
 workbench/utils/cloudwatch_handler.py,sha256=t0L280Qa1nMq95dwnf8lB5g8FHrQAyGY5S4JwP3yIa8,5165
 workbench/utils/cloudwatch_utils.py,sha256=wXSqKcJlSnHyC0D6d4RsH8wwmx_0CsffcetUgXlZ_78,4828
 workbench/utils/color_utils.py,sha256=TmDGLK44t975lkfjt_1O-ee02QxrKfke7vPuXb-V-Uo,11779
@@ -231,7 +231,7 @@ workbench/utils/pipeline_utils.py,sha256=yzR5tgAzz6zNqvxzZR6YqsbS7r3QDKzBXozaM_A
 workbench/utils/plot_utils.py,sha256=yFveic-4aY7lKT-CPhYdbIkBr-mZqjbhaRmCySWG_kE,6537
 workbench/utils/plugin_manager.py,sha256=JWfyFHQih_J_MMtAT1cgjGVnNVPk9bM917LkfH8Z-_A,13873
 workbench/utils/prox_utils.py,sha256=V0YSxI6lboZl8Bed1GUobFqfMhfpehn2FtgqHpkuhDQ,6170
-workbench/utils/pytorch_utils.py,sha256=TWYybSmhHpjqdukWXQlviUcBhMXi2lqRGugy1xM1Ajw,19204
+workbench/utils/pytorch_utils.py,sha256=ig91xlAaWaCp06N4Ml2yoteDQGMJkAfysktbFEImNII,20260
 workbench/utils/redis_cache.py,sha256=39LFSWmOlNNcah02D3sBnmibc-DPeKC3SNq71K4HaB4,12893
 workbench/utils/repl_utils.py,sha256=rWOMv2HiEIp8ZL6Ps6DlwiJlGr-pOhv9OZQhm3aR-1A,4668
 workbench/utils/s3_utils.py,sha256=Xme_o_cftC_jWnw6R9YKS6-6C11zaCBAoQDlY3dZb5o,7337
@@ -262,7 +262,7 @@ workbench/web_interface/components/component_interface.py,sha256=QCPWqiZLkVsAEzQ
 workbench/web_interface/components/correlation_matrix.py,sha256=Lv4vRta5-TdxBsu0G8Ea7hyyR3XyPes-k5AfL6qZWEc,6376
 workbench/web_interface/components/data_details_markdown.py,sha256=axDs6eXniglBmvFwIKjpJ5oyT-3D4FO9IcfA_cl-EJ8,9706
 workbench/web_interface/components/endpoint_metric_plots.py,sha256=H0cXuj9UQrrh_2JvRHtq7O8pMXFXKs7o9XpzySENylw,3441
-workbench/web_interface/components/model_plot.py,sha256=Rojx_ZED4P9gvgeEsUm6xnwMNPoeOyn0evw45BWTITc,2536
+workbench/web_interface/components/model_plot.py,sha256=9KSILXvq1L_DUZszj5ozWwi43jEtJlpWdqSs3mXBPeQ,2774
 workbench/web_interface/components/plugin_interface.py,sha256=jGRq4igUTVXUT4sDqqsKKI2yjilV0ORNBQq6CjEWE84,9563
 workbench/web_interface/components/plugin_unit_test.py,sha256=Lx3HhIMHzrwDUYs2bADSFYzQq3sFHS9RyA415hyUOdc,7747
 workbench/web_interface/components/regression_plot.py,sha256=k18Bd0fcH7ig6kL5GqC_dINci3_YLle_fSEM32zXtzY,3342
@@ -291,9 +291,9 @@ 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
-workbench-0.8.201.dist-info/licenses/LICENSE,sha256=RTBoTMeEwTgEhS-n8vgQ-VUo5qig0PWVd8xFPKU6Lck,1080
-workbench-0.8.201.dist-info/METADATA,sha256=nion57QnFNU_nJbuNaBEewn4vrxwzX1ykJhgOxXvjPc,10500
-workbench-0.8.201.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-workbench-0.8.201.dist-info/entry_points.txt,sha256=j02NCuno2Y_BuE4jEvw-IL73WZ9lkTpLwom29uKcLCw,458
-workbench-0.8.201.dist-info/top_level.txt,sha256=Dhy72zTxaA_o_yRkPZx5zw-fwumnjGaeGf0hBN3jc_w,10
-workbench-0.8.201.dist-info/RECORD,,
+workbench-0.8.204.dist-info/licenses/LICENSE,sha256=RTBoTMeEwTgEhS-n8vgQ-VUo5qig0PWVd8xFPKU6Lck,1080
+workbench-0.8.204.dist-info/METADATA,sha256=M0chxsmVPAHxPCzxcL9fzH_nS3fu2Bc_DCkDGpaPyeU,10500
+workbench-0.8.204.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+workbench-0.8.204.dist-info/entry_points.txt,sha256=j02NCuno2Y_BuE4jEvw-IL73WZ9lkTpLwom29uKcLCw,458
+workbench-0.8.204.dist-info/top_level.txt,sha256=Dhy72zTxaA_o_yRkPZx5zw-fwumnjGaeGf0hBN3jc_w,10
+workbench-0.8.204.dist-info/RECORD,,