workbench 0.8.171__py3-none-any.whl → 0.8.172__py3-none-any.whl

{workbench-0.8.171.dist-info → workbench-0.8.172.dist-info}/RECORD

@@ -32,7 +32,7 @@ workbench/api/compound.py,sha256=BHd3Qu4Ra45FEuwiowhFfGMI_HKRRB10XMmoS6ljKrM,254
 workbench/api/data_source.py,sha256=Ngz36YZWxFfpJbmURhM1LQPYjh5kdpZNGo6_fCRePbA,8321
 workbench/api/df_store.py,sha256=Wybb3zO-jPpAi2Ns8Ks1-lagvXAaBlRpBZHhnnl3Lms,6131
 workbench/api/endpoint.py,sha256=RWGqxsCW_pMiENMb_XZlm2ZCldMS4suEBM3F5gT3hYI,3814
-workbench/api/feature_set.py,sha256=wzNxNjN0K2FaIC7QUIogMnoHqw2vo0iAHYlGk6fWLCw,6649
+workbench/api/feature_set.py,sha256=Yxei3tvWR4gSLcdJnNndux07dNeKNu1HKgsChJtHxEM,6633
 workbench/api/graph_store.py,sha256=LremJyPrQFgsHb7hxsctuCsoxx3p7TKtaY5qALHe6pc,4372
 workbench/api/meta.py,sha256=1_9989cPvf3hd3tA-83hLijOGNnhwXAF8aZF45adeDQ,8596
 workbench/api/model.py,sha256=RkFVXnlLcMlzNKRUFr_GCmZ7IQJMyhB2lwMwd22HBBo,4691
@@ -48,18 +48,18 @@ 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=ps7rA_rbWnDbvWbg4kvu--IKMY8WmbPRyv4Si0xub1Q,965
-workbench/core/artifacts/artifact.py,sha256=mF1lqQ8EP43zMRSxqPYuWoHRwQTjyWdpW9LewU7utEE,17517
+workbench/core/artifacts/artifact.py,sha256=AtTw8wfMd-fi7cHJHsBAXHUk53kRW_6lyBwwsIbHw54,17750
 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_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=CtLo_eqONpDvyyYtjRkrrujVVv6cJV-vRQxHef6MYdk,48841
 workbench/core/artifacts/feature_set_core.py,sha256=055VdSYR09HP4ygAuYvIYtHQ7Ec4XxsZygpgEl5H5jQ,29136
-workbench/core/artifacts/model_core.py,sha256=U0dSkpZMrsIgbUglVkPwAgN0gji7Oa7glOjqMQJDAzE,50927
+workbench/core/artifacts/model_core.py,sha256=6d5dV4DGUBgD9E_Gpk0F5x7OEc4oiDKokvA8m42vnK4,51724
 workbench/core/artifacts/monitor_core.py,sha256=BvJ8gMxZXYZeMzAC25PVTXWiyXKtxD1qK6LqDcIByzs,37657
 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=OzFknZXKW7VTvnDGGX4BXKoh0i1gQ7yaEBhkLCyHFSs,6310
+workbench/core/cloud_platform/aws/aws_account_clamp.py,sha256=vAVC_HEk1YGSlo5F2bhQlWUxPN2QgRe3ht73O42faWQ,6452
 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
@@ -101,7 +101,7 @@ 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=gwqdQZJUIfZv1M7uGhzzBxUwRS0thJE_o_H2IUsBT40,19789
+workbench/core/transforms/features_to_model/features_to_model.py,sha256=ALGH5UmCdMYv4Fs2ebh6qMlwzt34xYkVSMpn4YfPbaA,19773
 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/pandas_transforms/__init__.py,sha256=xL4MT8-fZ1SFqDbTLc8XyxjupHtB1YR6Ej0AC2nwd7I,894
@@ -121,7 +121,7 @@ workbench/core/views/training_view.py,sha256=mUkv1oVhDG-896RdLNKxCg0j0yvudEcPnvL
 workbench/core/views/view.py,sha256=Ujzw6zLROP9oKfKm3zJwaOyfpyjh5uM9fAu1i3kUOig,11764
 workbench/core/views/view_utils.py,sha256=y0YuPW-90nAfgAD1UW_49-j7Mvncfm7-5rV8I_97CK8,12274
 workbench/core/views/storage/mdq_view.py,sha256=qf_ep1KwaXOIfO930laEwNIiCYP7VNOqjE3VdHfopRE,5195
-workbench/model_scripts/script_generation.py,sha256=VVgRxvJsbpn6Uw6KpDAZe8oMtmg0l_fTImxDiUFJEes,7722
+workbench/model_scripts/script_generation.py,sha256=dL23XYwEsHIStc7i53DtF_47FqOrI9gq0kQAT6sNpZ8,7923
 workbench/model_scripts/custom_models/chem_info/Readme.md,sha256=mH1lxJ4Pb7F5nBnVXaiuxpi8zS_yjUw_LBJepVKXhlA,574
 workbench/model_scripts/custom_models/chem_info/local_utils.py,sha256=Rsz_VRoA3O3-VoitmN8o5OymstsF433QgdSRHc-iZ24,29071
 workbench/model_scripts/custom_models/chem_info/molecular_descriptors.py,sha256=E8SK4oOHaYnYx4ycQJ6R7yg799kjtbipM3KEc8SPArQ,3011
@@ -139,12 +139,12 @@ workbench/model_scripts/custom_models/uq_models/Readme.md,sha256=UVpL-lvtTrLqwBe
 workbench/model_scripts/custom_models/uq_models/bayesian_ridge.template,sha256=U4LIlpp8Rbu3apyzPR7-55lvlutpTsCro_PUvQ5pklY,6457
 workbench/model_scripts/custom_models/uq_models/ensemble_xgb.template,sha256=0IJnSBACQ556ldEiPqR7yPCOOLJs1hQhHmPBvB2d9tY,13491
 workbench/model_scripts/custom_models/uq_models/gaussian_process.template,sha256=QbDUfkiPCwJ-c-4Twgu4utZuYZaAyeW_3T1IP-_tutw,6683
-workbench/model_scripts/custom_models/uq_models/generated_model_script.py,sha256=QsMivNf77m4XfrV9aYTB7K3vI-InwegD7gyLZFNQmF4,17170
-workbench/model_scripts/custom_models/uq_models/mapie_xgb.template,sha256=ZTmerwkmXtewJwx3GGJSdLRyzJV5SJ86PvCu3dV_GHw,7330
-workbench/model_scripts/custom_models/uq_models/meta_uq.template,sha256=FqLLbuKMijd4DjmxuBBQN3_vZcbl8WF0BZU8HRK48_0,13977
+workbench/model_scripts/custom_models/uq_models/generated_model_script.py,sha256=Xu-bzX-8_uiV6USRQOmS2G-D_33XTSM9Gixt8wzOY40,21535
+workbench/model_scripts/custom_models/uq_models/mapie.template,sha256=D94Y3U7IruGQlu9m6gXyLRjm502qZafYrwhEM9GP6oE,18337
+workbench/model_scripts/custom_models/uq_models/meta_uq.template,sha256=eawh0Fp3DhbdCXzWN6KloczT5ZS_ou4ayW65yUTTE4o,14109
 workbench/model_scripts/custom_models/uq_models/ngboost.template,sha256=9-O6P-SW50ul5Wl6es2DMWXSbrwOg7HWsdc8Qdln0MM,8278
 workbench/model_scripts/custom_models/uq_models/proximity.py,sha256=zqmNlX70LnWXr5fdtFFQppSNTLjlOciQVrjGr-g9jRE,13716
-workbench/model_scripts/custom_models/uq_models/requirements.txt,sha256=jfwV5b1t6BFtdaRGrSz8LnuQzJm-4V5OlhhP-4CGxhs,107
+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=s8tPPk_q6UqA2nAzknD8viA-kN7f62Rim2XwMKcqHKc,10399
@@ -220,7 +220,7 @@ workbench/utils/lambda_utils.py,sha256=7GhGRPyXn9o-toWb9HBGSnI8-DhK9YRkwhCSk_mNK
 workbench/utils/license_manager.py,sha256=sDuhk1mZZqUbFmnuFXehyGnui_ALxrmYBg7gYwoo7ho,6975
 workbench/utils/log_utils.py,sha256=7n1NJXO_jUX82e6LWAQug6oPo3wiPDBYsqk9gsYab_A,3167
 workbench/utils/markdown_utils.py,sha256=4lEqzgG4EVmLcvvKKNUwNxVCySLQKJTJmWDiaDroI1w,8306
-workbench/utils/model_utils.py,sha256=S_fGnYucuOH5YfNviH-K85hUjSh1zFRCIjuduax7rvU,11940
+workbench/utils/model_utils.py,sha256=JeEztmFyDJ7yqRozDX0L6apuhLgKx1sgNlO5duB73qc,11938
 workbench/utils/monitor_utils.py,sha256=ywoEdqoHY9t5PYRstjitS_halEWO6veCL_06BekmMVo,9153
 workbench/utils/pandas_utils.py,sha256=LQTfZ3WJkg3rIahNJhsz1YV2y_0DBG94lO-KMmEY1g0,39325
 workbench/utils/performance_utils.py,sha256=WDNvz-bOdC99cDuXl0urAV4DJ7alk_V3yzKPwvqgST4,1329
@@ -242,8 +242,8 @@ workbench/utils/type_abbrev.py,sha256=3ai7ZbE8BgvdotOSb48w_BmgrEGVYvLoyzoNYH8ZuO
 workbench/utils/workbench_cache.py,sha256=IQchxB81iR4eVggHBxUJdXxUCRkqWz1jKe5gxN3z6yc,5657
 workbench/utils/workbench_event_bridge.py,sha256=z1GmXOB-Qs7VOgC6Hjnp2DI9nSEWepaSXejACxTIR7o,4150
 workbench/utils/workbench_logging.py,sha256=WCuMWhQwibrvcGAyj96h2wowh6dH7zNlDJ7sWUzdCeI,10263
-workbench/utils/workbench_sqs.py,sha256=WFQTqOxoEdOzPEMmTVZcdPzylmkynZ5aKtvRrOAO06w,2127
-workbench/utils/xgboost_model_utils.py,sha256=AEBSyIXYFk6vI3u89w7J4VdI1dgNJOgQe6XZv4pUhOM,15501
+workbench/utils/workbench_sqs.py,sha256=RwM80z7YWwdtMaCKh7KWF8v38f7eBRU7kyC7ZhTRuI0,2072
+workbench/utils/xgboost_model_utils.py,sha256=iiDJH0O81aO6aOTwgssqQygvTgjE7lRDRzLJ_fI3RVs,15554
 workbench/web_interface/components/component_interface.py,sha256=QCPWqiZLkVsAEzQFEQxFelk7H0UF5uI2dVvJNf0lRV4,7980
 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
@@ -277,9 +277,9 @@ 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-0.8.171.dist-info/licenses/LICENSE,sha256=z4QMMPlLJkZjU8VOKqJkZiQZCEZ--saIU2Z8-p3aVc0,1080
-workbench-0.8.171.dist-info/METADATA,sha256=cLYIPKqidwQU6U3CIprMiMImJm8hwvKBAJBXGck_Aqo,9210
-workbench-0.8.171.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-workbench-0.8.171.dist-info/entry_points.txt,sha256=zPFPruY9uayk8-wsKrhfnIyIB6jvZOW_ibyllEIsLWo,356
-workbench-0.8.171.dist-info/top_level.txt,sha256=Dhy72zTxaA_o_yRkPZx5zw-fwumnjGaeGf0hBN3jc_w,10
-workbench-0.8.171.dist-info/RECORD,,
+workbench-0.8.172.dist-info/licenses/LICENSE,sha256=z4QMMPlLJkZjU8VOKqJkZiQZCEZ--saIU2Z8-p3aVc0,1080
+workbench-0.8.172.dist-info/METADATA,sha256=YSJh5jhFQMb27UB6IcfAS3REU5-2g488p8U0AVRkNV8,9210
+workbench-0.8.172.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+workbench-0.8.172.dist-info/RECORD,,

workbench/model_scripts/custom_models/uq_models/mapie_xgb.template

@@ -1,203 +0,0 @@
-# Model: HistGradientBoosting with MAPIE Conformalized Quantile Regression
-from mapie.regression import MapieQuantileRegressor
-from sklearn.ensemble import HistGradientBoostingRegressor
-from sklearn.model_selection import train_test_split
-import numpy as np
-
-# Template Placeholders
-TEMPLATE_PARAMS = {
-    "features": "{{feature_list}}",
-    "target": "{{target_column}}",
-    "train_all_data": "{{train_all_data}}"
-}
-
-from io import StringIO
-import json
-import argparse
-import joblib
-import os
-import pandas as pd
-
-
-# Function to check if dataframe is empty
-def check_dataframe(df: pd.DataFrame, df_name: str) -> None:
-    """Check if the DataFrame is empty and raise an error if so."""
-    if df.empty:
-        msg = f"*** The training data {df_name} has 0 rows! ***STOPPING***"
-        print(msg)
-        raise ValueError(msg)
-
-
-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}")
-
-    # Rename the DataFrame columns to match the model features
-    return df.rename(columns=rename_dict)
-
-
-# TRAINING SECTION
-#
-# This section (__main__) is where SageMaker will execute the training job
-# and save the model artifacts to the model directory.
-#
-if __name__ == "__main__":
-    # Template Parameters
-    features = TEMPLATE_PARAMS["features"]
-    target = TEMPLATE_PARAMS["target"]
-    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", "/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()
-
-    # 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")
-    ]
-    df = pd.concat([pd.read_csv(file, engine="python") for file in training_files])
-
-    # Check if the DataFrame is empty
-    check_dataframe(df, "training_df")
-
-    # Training data split logic
-    if train_all_data:
-        # Use all data for both training and validation
-        print("Training on all data...")
-        df_train = df.copy()
-        df_val = df.copy()
-    elif "training" in df.columns:
-        # Split data based on a 'training' column if it exists
-        print("Splitting data based on 'training' column...")
-        df_train = df[df["training"]].copy()
-        df_val = df[~df["training"]].copy()
-    else:
-        # Perform a random split if no 'training' column is found
-        print("Splitting data randomly...")
-        df_train, df_val = train_test_split(df, test_size=validation_split, random_state=42)
-
-    # Create HistGradientBoosting base model configured for quantile regression
-    base_estimator = HistGradientBoostingRegressor(
-        loss='quantile',  # Required for MAPIE CQR
-        quantile=0.5,  # Will be overridden by MAPIE for different quantiles
-        max_iter=1000,
-        max_depth=6,
-        learning_rate=0.01,
-        random_state=42
-    )
-
-    # Create MAPIE CQR predictor - it will create quantile versions internally
-    model = MapieQuantileRegressor(
-        estimator=base_estimator,
-        method="quantile",
-        cv="split",
-        alpha=0.05  # For 95% coverage
-    )
-
-    # Prepare features and targets for training
-    X_train = df_train[features]
-    X_val = df_val[features]
-    y_train = df_train[target]
-    y_val = df_val[target]
-
-    # Fit the MAPIE CQR model (train/calibration is handled internally)
-    model.fit(X_train, y_train)
-
-    # Save the trained model and any necessary assets
-    joblib.dump(model, os.path.join(args.model_dir, "model.joblib"))
-
-    # Save the feature list to validate input during predictions
-    with open(os.path.join(args.model_dir, "feature_columns.json"), "w") as fp:
-        json.dump(features, fp)
-
-
-#
-# Inference Section
-#
-def model_fn(model_dir):
-    """Load and return the model from the specified directory."""
-    return joblib.load(os.path.join(model_dir, "model.joblib"))
-
-
-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):
-    """Make predictions using MAPIE CQR and return the DataFrame with results."""
-    model_dir = os.environ.get("SM_MODEL_DIR", "/opt/ml/model")
-
-    # Load feature columns from the saved file
-    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)
-
-    # Get CQR predictions - returns point prediction and intervals
-    X_pred = matched_df[model_features]
-    y_pred, y_pis = model.predict(X_pred)
-
-    # Add predictions to dataframe with 95% intervals
-    df["prediction"] = y_pred
-    df["q_025"] = y_pis[:, 0, 0]  # Lower bound (2.5th percentile)
-    df["q_975"] = y_pis[:, 1, 0]  # Upper bound (97.5th percentile)
-
-    # Calculate std estimate from 95% interval
-    interval_width_95 = df["q_975"] - df["q_025"]
-    df["prediction_std"] = interval_width_95 / 3.92  # 95% CI = ±1.96σ, so width = 3.92σ
-
-    # Calculate 50% intervals using normal approximation
-    df["q_25"] = df["prediction"] - 0.674 * df["prediction_std"]
-    df["q_75"] = df["prediction"] + 0.674 * df["prediction_std"]
-
-    # Return the modified DataFrame
-    return df