workbench 0.8.182__tar.gz → 0.8.183__tar.gz

{workbench-0.8.182 → workbench-0.8.183}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: workbench
-Version: 0.8.182
+Version: 0.8.183
 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-0.8.183/ml_pipelines/hyper_uq.py

@@ -0,0 +1,54 @@
+import os
+from pprint import pprint
+from workbench.api.feature_set import FeatureSet
+from workbench.api.model import Model, ModelType
+
+hyperparameters = {
+    "n_estimators": 200,  # Number of trees
+    "max_depth": 6,  # Maximum tree depth
+    "learning_rate": 0.05,  # Boosting learning rate
+    "subsample": 0.7,  # Row sampling ratio
+    "colsample_bytree": 0.3,  # Feature sampling per tree
+    "colsample_bylevel": 0.5,  # Feature sampling per level
+    "min_child_weight": 5,  # Minimum samples in leaf
+    "gamma": 0.2,  # Minimum loss reduction for split
+    "reg_alpha": 0.5,  # L1 regularization
+    "reg_lambda": 2.0,  # L2 regularization
+    "scale_pos_weight": 1,  # Class weight balance
+}
+
+# Recreate Flag in case you want to recreate the artifacts
+recreate = os.environ.get("RECREATE", "False").lower() == "true"
+
+# Grab a FeatureSet
+my_features = FeatureSet("aqsol_features")
+
+# Grab our AQSol Regression Model
+model = Model("aqsol-regression")
+
+# Get Feature and Target Columns from the existing given Model
+features = model.features()
+target = model.target()
+
+# Create the Mapie Model from our FeatureSet
+fs = FeatureSet(model.get_input())
+if recreate or not Model("aqsol-uq-hyper").exists():
+    my_model = fs.to_model(
+        name="aqsol-uq-hyper",
+        model_type=ModelType.UQ_REGRESSOR,
+        feature_list=features,
+        target_column=target,
+        description="Mapie + XGB Model",
+        tags=["aqsol", "mapie", "regression"],
+        hyperparameters=hyperparameters,
+    )
+    # Print the details of the created model
+    pprint(my_model.details())
+    my_model = Model("aqsol-uq-hyper")
+
+    # Deploy an Endpoint for the Model
+    endpoint = my_model.to_endpoint()
+
+    # Run auto-inference on the Endpoint
+    endpoint.auto_inference(capture=True)
+    endpoint.cross_fold_inference()

{workbench-0.8.182 → workbench-0.8.183}/model_docker_images/ml_pipelines/Dockerfile

@@ -29,7 +29,7 @@ COPY --from=builder /usr/local/lib/python3.12/site-packages /usr/local/lib/pytho
 COPY --from=builder /usr/local/bin /usr/local/bin
 
 # Install workbench only
-RUN pip install --no-cache-dir workbench==0.8.181
+RUN pip install --no-cache-dir workbench==0.8.182
 
 # Add the script runner
 COPY ml_pipeline_runner.py /app/ml_pipeline_runner.py

{workbench-0.8.182 → workbench-0.8.183}/src/workbench/model_scripts/custom_models/proximity/generated_model_script.py

@@ -6,9 +6,9 @@
 # Template Placeholders
 TEMPLATE_PARAMS = {
     "id_column": "udm_mol_bat_id",
-    "features": ['bcut2d_logplow', 'numradicalelectrons', 'smr_vsa5', 'fr_lactam', 'fr_morpholine', 'fr_aldehyde', 'slogp_vsa1', 'fr_amidine', 'bpol', 'fr_ester', 'fr_azo', 'kappa3', 'peoe_vsa5', 'fr_ketone_topliss', 'vsa_estate9', 'estate_vsa9', 'bcut2d_mrhi', 'fr_ndealkylation1', 'numrotatablebonds', 'minestateindex', 'fr_quatn', 'peoe_vsa3', 'fr_epoxide', 'fr_aniline', 'minpartialcharge', 'fr_nitroso', 'fpdensitymorgan2', 'fr_oxime', 'fr_sulfone', 'smr_vsa1', 'kappa1', 'fr_pyridine', 'numaromaticrings', 'vsa_estate6', 'molmr', 'estate_vsa1', 'fr_dihydropyridine', 'vsa_estate10', 'fr_alkyl_halide', 'chi2n', 'fr_thiocyan', 'fpdensitymorgan1', 'fr_unbrch_alkane', 'slogp_vsa9', 'chi4n', 'fr_nitro_arom', 'fr_al_oh', 'fr_furan', 'fr_c_s', 'peoe_vsa8', 'peoe_vsa14', 'numheteroatoms', 'fr_ndealkylation2', 'maxabspartialcharge', 'vsa_estate2', 'peoe_vsa7', 'apol', 'numhacceptors', 'fr_tetrazole', 'vsa_estate1', 'peoe_vsa9', 'naromatom', 'bcut2d_chghi', 'fr_sh', 'fr_halogen', 'slogp_vsa4', 'fr_benzodiazepine', 'molwt', 'fr_isocyan', 'fr_prisulfonamd', 'maxabsestateindex', 'minabsestateindex', 'peoe_vsa11', 'slogp_vsa12', 'estate_vsa5', 'numaliphaticcarbocycles', 'bcut2d_mwlow', 'slogp_vsa7', 'fr_allylic_oxid', 'fr_methoxy', 'fr_nh0', 'fr_coo2', 'fr_phenol', 'nacid', 'nbase', 'chi3v', 'fr_ar_nh', 'fr_nitrile', 'fr_imidazole', 'fr_urea', 'bcut2d_mrlow', 'chi1', 'smr_vsa6', 'fr_aryl_methyl', 'narombond', 'fr_alkyl_carbamate', 'fr_piperzine', 'exactmolwt', 'qed', 'chi0n', 'fr_sulfonamd', 'fr_thiazole', 'numvalenceelectrons', 'fr_phos_acid', 'peoe_vsa12', 'fr_nh1', 'fr_hdrzine', 'fr_c_o_nocoo', 'fr_lactone', 'estate_vsa6', 'bcut2d_logphi', 'vsa_estate7', 'peoe_vsa13', 'numsaturatedcarbocycles', 'fr_nitro', 'fr_phenol_noorthohbond', 'rotratio', 'fr_barbitur', 'fr_isothiocyan', 'balabanj', 'fr_arn', 'fr_imine', 'maxpartialcharge', 'fr_sulfide', 'slogp_vsa11', 'fr_hoccn', 'fr_n_o', 'peoe_vsa1', 'slogp_vsa6', 'heavyatommolwt', 'fractioncsp3', 'estate_vsa8', 'peoe_vsa10', 'numaliphaticrings', 'fr_thiophene', 'maxestateindex', 'smr_vsa10', 'labuteasa', 'smr_vsa2', 'fpdensitymorgan3', 'smr_vsa9', 'slogp_vsa10', 'numaromaticheterocycles', 'fr_nh2', 'fr_diazo', 'chi3n', 'fr_ar_coo', 'slogp_vsa5', 'fr_bicyclic', 'fr_amide', 'estate_vsa10', 'fr_guanido', 'chi1n', 'numsaturatedrings', 'fr_piperdine', 'fr_term_acetylene', 'estate_vsa4', 'slogp_vsa3', 'fr_coo', 'fr_ether', 'estate_vsa7', 'bcut2d_chglo', 'fr_oxazole', 'peoe_vsa6', 'hallkieralpha', 'peoe_vsa2', 'chi2v', 'nocount', 'vsa_estate5', 'fr_nhpyrrole', 'fr_al_coo', 'bertzct', 'estate_vsa11', 'minabspartialcharge', 'slogp_vsa8', 'fr_imide', 'kappa2', 'numaliphaticheterocycles', 'numsaturatedheterocycles', 'fr_hdrzone', 'smr_vsa4', 'fr_ar_n', 'nrot', 'smr_vsa8', 'slogp_vsa2', 'chi4v', 'fr_phos_ester', 'fr_para_hydroxylation', 'smr_vsa3', 'nhohcount', 'estate_vsa2', 'mollogp', 'tpsa', 'fr_azide', 'peoe_vsa4', 'numhdonors', 'fr_al_oh_notert', 'fr_c_o', 'chi0', 'fr_nitro_arom_nonortho', 'vsa_estate3', 'fr_benzene', 'fr_ketone', 'vsa_estate8', 'smr_vsa7', 'fr_ar_oh', 'fr_priamide', 'ringcount', 'estate_vsa3', 'numaromaticcarbocycles', 'bcut2d_mwhi', 'chi1v', 'heavyatomcount', 'vsa_estate4', 'chi0v'],
-    "target": "udm_asy_res_value",
-    "track_columns": None
+    "features": ['chi2v', 'fr_sulfone', 'chi1v', 'bcut2d_logplow', 'fr_piperzine', 'kappa3', 'smr_vsa1', 'slogp_vsa5', 'fr_ketone_topliss', 'fr_sulfonamd', 'fr_imine', 'fr_benzene', 'fr_ester', 'chi2n', 'labuteasa', 'peoe_vsa2', 'smr_vsa6', 'bcut2d_chglo', 'fr_sh', 'peoe_vsa1', 'fr_allylic_oxid', 'chi4n', 'fr_ar_oh', 'fr_nh0', 'fr_term_acetylene', 'slogp_vsa7', 'slogp_vsa4', 'estate_vsa1', 'vsa_estate4', 'numbridgeheadatoms', 'numheterocycles', 'fr_ketone', 'fr_morpholine', 'fr_guanido', 'estate_vsa2', 'numheteroatoms', 'fr_nitro_arom_nonortho', 'fr_piperdine', 'nocount', 'numspiroatoms', 'fr_aniline', 'fr_thiophene', 'slogp_vsa10', 'fr_amide', 'slogp_vsa2', 'fr_epoxide', 'vsa_estate7', 'fr_ar_coo', 'fr_imidazole', 'fr_nitrile', 'fr_oxazole', 'numsaturatedrings', 'fr_pyridine', 'fr_hoccn', 'fr_ndealkylation1', 'numaliphaticheterocycles', 'fr_phenol', 'maxpartialcharge', 'vsa_estate5', 'peoe_vsa13', 'minpartialcharge', 'qed', 'fr_al_oh', 'slogp_vsa11', 'chi0n', 'fr_bicyclic', 'peoe_vsa12', 'fpdensitymorgan1', 'fr_oxime', 'molwt', 'fr_dihydropyridine', 'smr_vsa5', 'peoe_vsa5', 'fr_nitro', 'hallkieralpha', 'heavyatommolwt', 'fr_alkyl_halide', 'peoe_vsa8', 'fr_nhpyrrole', 'fr_isocyan', 'bcut2d_chghi', 'fr_lactam', 'peoe_vsa11', 'smr_vsa9', 'tpsa', 'chi4v', 'slogp_vsa1', 'phi', 'bcut2d_logphi', 'avgipc', 'estate_vsa11', 'fr_coo', 'bcut2d_mwhi', 'numunspecifiedatomstereocenters', 'vsa_estate10', 'estate_vsa8', 'numvalenceelectrons', 'fr_nh2', 'fr_lactone', 'vsa_estate1', 'estate_vsa4', 'numatomstereocenters', 'vsa_estate8', 'fr_para_hydroxylation', 'peoe_vsa3', 'fr_thiazole', 'peoe_vsa10', 'fr_ndealkylation2', 'slogp_vsa12', 'peoe_vsa9', 'maxestateindex', 'fr_quatn', 'smr_vsa7', 'minestateindex', 'numaromaticheterocycles', 'numrotatablebonds', 'fr_ar_nh', 'fr_ether', 'exactmolwt', 'fr_phenol_noorthohbond', 'slogp_vsa3', 'fr_ar_n', 'sps', 'fr_c_o_nocoo', 'bertzct', 'peoe_vsa7', 'slogp_vsa8', 'numradicalelectrons', 'molmr', 'fr_tetrazole', 'numsaturatedcarbocycles', 'bcut2d_mrhi', 'kappa1', 'numamidebonds', 'fpdensitymorgan2', 'smr_vsa8', 'chi1n', 'estate_vsa6', 'fr_barbitur', 'fr_diazo', 'kappa2', 'chi0', 'bcut2d_mrlow', 'balabanj', 'peoe_vsa4', 'numhacceptors', 'fr_sulfide', 'chi3n', 'smr_vsa2', 'fr_al_oh_notert', 'fr_benzodiazepine', 'fr_phos_ester', 'fr_aldehyde', 'fr_coo2', 'estate_vsa5', 'fr_prisulfonamd', 'numaromaticcarbocycles', 'fr_unbrch_alkane', 'fr_urea', 'fr_nitroso', 'smr_vsa10', 'fr_c_s', 'smr_vsa3', 'fr_methoxy', 'maxabspartialcharge', 'slogp_vsa9', 'heavyatomcount', 'fr_azide', 'chi3v', 'smr_vsa4', 'mollogp', 'chi0v', 'fr_aryl_methyl', 'fr_nh1', 'fpdensitymorgan3', 'fr_furan', 'fr_hdrzine', 'fr_arn', 'numaromaticrings', 'vsa_estate3', 'fr_azo', 'fr_halogen', 'estate_vsa9', 'fr_hdrzone', 'numhdonors', 'fr_alkyl_carbamate', 'fr_isothiocyan', 'minabspartialcharge', 'fr_al_coo', 'ringcount', 'chi1', 'estate_vsa7', 'fr_nitro_arom', 'vsa_estate9', 'minabsestateindex', 'maxabsestateindex', 'vsa_estate6', 'estate_vsa10', 'estate_vsa3', 'fr_n_o', 'fr_amidine', 'fr_thiocyan', 'fr_phos_acid', 'fr_c_o', 'fr_imide', 'numaliphaticrings', 'peoe_vsa6', 'vsa_estate2', 'nhohcount', 'numsaturatedheterocycles', 'slogp_vsa6', 'peoe_vsa14', 'fractioncsp3', 'bcut2d_mwlow', 'numaliphaticcarbocycles', 'fr_priamide', 'nacid', 'nbase', 'naromatom', 'narombond', 'sz', 'sm', 'sv', 'sse', 'spe', 'sare', 'sp', 'si', 'mz', 'mm', 'mv', 'mse', 'mpe', 'mare', 'mp', 'mi', 'xch_3d', 'xch_4d', 'xch_5d', 'xch_6d', 'xch_7d', 'xch_3dv', 'xch_4dv', 'xch_5dv', 'xch_6dv', 'xch_7dv', 'xc_3d', 'xc_4d', 'xc_5d', 'xc_6d', 'xc_3dv', 'xc_4dv', 'xc_5dv', 'xc_6dv', 'xpc_4d', 'xpc_5d', 'xpc_6d', 'xpc_4dv', 'xpc_5dv', 'xpc_6dv', 'xp_0d', 'xp_1d', 'xp_2d', 'xp_3d', 'xp_4d', 'xp_5d', 'xp_6d', 'xp_7d', 'axp_0d', 'axp_1d', 'axp_2d', 'axp_3d', 'axp_4d', 'axp_5d', 'axp_6d', 'axp_7d', 'xp_0dv', 'xp_1dv', 'xp_2dv', 'xp_3dv', 'xp_4dv', 'xp_5dv', 'xp_6dv', 'xp_7dv', 'axp_0dv', 'axp_1dv', 'axp_2dv', 'axp_3dv', 'axp_4dv', 'axp_5dv', 'axp_6dv', 'axp_7dv', 'c1sp1', 'c2sp1', 'c1sp2', 'c2sp2', 'c3sp2', 'c1sp3', 'c2sp3', 'c3sp3', 'c4sp3', 'hybratio', 'fcsp3', 'num_stereocenters', 'num_unspecified_stereocenters', 'num_defined_stereocenters', 'num_r_centers', 'num_s_centers', 'num_stereobonds', 'num_e_bonds', 'num_z_bonds', 'stereo_complexity', 'frac_defined_stereo'],
+    "target": "udm_asy_res_free_percent",
+    "track_columns": None,
 }
 
 from io import StringIO
@@ -73,10 +73,7 @@ if __name__ == "__main__":
     args = parser.parse_args()
 
     # Load training data from the specified directory
-    training_files = [
-        os.path.join(args.train, file)
-        for file in os.listdir(args.train) if file.endswith(".csv")
-    ]
+    training_files = [os.path.join(args.train, file) for file in os.listdir(args.train) if file.endswith(".csv")]
     all_df = pd.concat([pd.read_csv(file, engine="python") for file in training_files])
 
     # Check if the DataFrame is empty
@@ -88,6 +85,7 @@ if __name__ == "__main__":
     # Now serialize the model
     model.serialize(args.model_dir)
 
+
 # Model loading and prediction functions
 def model_fn(model_dir):
 

{workbench-0.8.182 → workbench-0.8.183}/src/workbench/scripts/ml_pipeline_sqs.py

@@ -13,13 +13,14 @@ cm = ConfigManager()
 workbench_bucket = cm.get_config("WORKBENCH_BUCKET")
 
 
-def submit_to_sqs(script_path: str, size: str = "small", realtime: bool = False) -> None:
+def submit_to_sqs(script_path: str, size: str = "small", realtime: bool = False, recreate: 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)
     """
     print(f"\n{'=' * 60}")
     print("🚀  SUBMITTING ML PIPELINE JOB")
@@ -35,6 +36,7 @@ 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"🪣  Bucket: {workbench_bucket}")
     sqs = AWSAccountClamp().boto3_session.client("sqs")
     script_name = script_file.name
@@ -91,8 +93,10 @@ def submit_to_sqs(script_path: str, size: str = "small", realtime: bool = False)
     # Prepare message
     message = {"script_path": s3_path, "size": size}
 
-    # Set serverless environment variable (defaults to True, False if --realtime)
+    # Set environment variables
     message["environment"] = {"SERVERLESS": "False" if realtime else "True"}
+    if recreate:
+        message["environment"]["RECREATE"] = "True"
 
     print("\n📨  Sending message to SQS...")
 
@@ -117,6 +121,7 @@ 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"🆔  Message ID: {message_id}")
     print("\n🔍  MONITORING LOCATIONS:")
     print(f"   • SQS Queue: AWS Console → SQS → {queue_name}")
@@ -136,11 +141,16 @@ def main():
     parser.add_argument(
         "--realtime",
         action="store_true",
-        help="Run in real-time mode (sets serverless=False). Default is serverless mode (serverless=True)",
+        help="Create realtime endpoints (default is serverless)",
+    )
+    parser.add_argument(
+        "--recreate",
+        action="store_true",
+        help="Set RECREATE=True (will force recreation of resources)",
     )
     args = parser.parse_args()
     try:
-        submit_to_sqs(args.script_file, args.size, realtime=args.realtime)
+        submit_to_sqs(args.script_file, args.size, realtime=args.realtime, recreate=args.recreate)
     except Exception as e:
         print(f"\n❌  ERROR: {e}")
         log.error(f"Error: {e}")

{workbench-0.8.182 → workbench-0.8.183}/src/workbench.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: workbench
-Version: 0.8.182
+Version: 0.8.183
 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-0.8.182 → workbench-0.8.183}/src/workbench.egg-info/SOURCES.txt

@@ -328,6 +328,7 @@ glue_jobs/create_glue_workflow_with_trigger.py
 glue_jobs/example_glue_job.py
 glue_jobs/glue_job_pipeline.py
 glue_jobs/glue_mixed_case.py
+ml_pipelines/hyper_uq.py
 model_docker_images/Readme.md
 model_docker_images/inference/Dockerfile
 model_docker_images/inference/main.py