workbench 0.8.177__py3-none-any.whl → 0.8.227__py3-none-any.whl
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- workbench/__init__.py +1 -0
- workbench/algorithms/dataframe/__init__.py +1 -2
- workbench/algorithms/dataframe/compound_dataset_overlap.py +321 -0
- workbench/algorithms/dataframe/feature_space_proximity.py +168 -75
- workbench/algorithms/dataframe/fingerprint_proximity.py +422 -86
- workbench/algorithms/dataframe/projection_2d.py +44 -21
- workbench/algorithms/dataframe/proximity.py +259 -305
- workbench/algorithms/graph/light/proximity_graph.py +12 -11
- workbench/algorithms/models/cleanlab_model.py +382 -0
- workbench/algorithms/models/noise_model.py +388 -0
- workbench/algorithms/sql/column_stats.py +0 -1
- workbench/algorithms/sql/correlations.py +0 -1
- workbench/algorithms/sql/descriptive_stats.py +0 -1
- workbench/algorithms/sql/outliers.py +3 -3
- workbench/api/__init__.py +5 -1
- workbench/api/df_store.py +17 -108
- workbench/api/endpoint.py +14 -12
- workbench/api/feature_set.py +117 -11
- workbench/api/meta.py +0 -1
- workbench/api/meta_model.py +289 -0
- workbench/api/model.py +52 -21
- workbench/api/parameter_store.py +3 -52
- workbench/cached/cached_meta.py +0 -1
- workbench/cached/cached_model.py +49 -11
- workbench/core/artifacts/__init__.py +11 -2
- workbench/core/artifacts/artifact.py +5 -5
- workbench/core/artifacts/df_store_core.py +114 -0
- workbench/core/artifacts/endpoint_core.py +319 -204
- workbench/core/artifacts/feature_set_core.py +249 -45
- workbench/core/artifacts/model_core.py +135 -82
- workbench/core/artifacts/parameter_store_core.py +98 -0
- workbench/core/cloud_platform/cloud_meta.py +0 -1
- workbench/core/pipelines/pipeline_executor.py +1 -1
- workbench/core/transforms/features_to_model/features_to_model.py +60 -44
- workbench/core/transforms/model_to_endpoint/model_to_endpoint.py +43 -10
- workbench/core/transforms/pandas_transforms/pandas_to_features.py +38 -2
- workbench/core/views/training_view.py +113 -42
- workbench/core/views/view.py +53 -3
- workbench/core/views/view_utils.py +4 -4
- workbench/model_script_utils/model_script_utils.py +339 -0
- workbench/model_script_utils/pytorch_utils.py +405 -0
- workbench/model_script_utils/uq_harness.py +277 -0
- workbench/model_scripts/chemprop/chemprop.template +774 -0
- workbench/model_scripts/chemprop/generated_model_script.py +774 -0
- workbench/model_scripts/chemprop/model_script_utils.py +339 -0
- workbench/model_scripts/chemprop/requirements.txt +3 -0
- workbench/model_scripts/custom_models/chem_info/fingerprints.py +175 -0
- workbench/model_scripts/custom_models/chem_info/mol_descriptors.py +0 -1
- workbench/model_scripts/custom_models/chem_info/molecular_descriptors.py +0 -1
- workbench/model_scripts/custom_models/chem_info/morgan_fingerprints.py +1 -2
- workbench/model_scripts/custom_models/proximity/feature_space_proximity.py +194 -0
- workbench/model_scripts/custom_models/proximity/feature_space_proximity.template +8 -10
- workbench/model_scripts/custom_models/uq_models/bayesian_ridge.template +7 -8
- workbench/model_scripts/custom_models/uq_models/ensemble_xgb.template +20 -21
- workbench/model_scripts/custom_models/uq_models/feature_space_proximity.py +194 -0
- workbench/model_scripts/custom_models/uq_models/gaussian_process.template +5 -11
- workbench/model_scripts/custom_models/uq_models/ngboost.template +15 -16
- workbench/model_scripts/ensemble_xgb/ensemble_xgb.template +15 -17
- workbench/model_scripts/meta_model/generated_model_script.py +209 -0
- workbench/model_scripts/meta_model/meta_model.template +209 -0
- workbench/model_scripts/pytorch_model/generated_model_script.py +443 -499
- workbench/model_scripts/pytorch_model/model_script_utils.py +339 -0
- workbench/model_scripts/pytorch_model/pytorch.template +440 -496
- workbench/model_scripts/pytorch_model/pytorch_utils.py +405 -0
- workbench/model_scripts/pytorch_model/requirements.txt +1 -1
- workbench/model_scripts/pytorch_model/uq_harness.py +277 -0
- workbench/model_scripts/scikit_learn/generated_model_script.py +7 -12
- workbench/model_scripts/scikit_learn/scikit_learn.template +4 -9
- workbench/model_scripts/script_generation.py +15 -12
- workbench/model_scripts/uq_models/generated_model_script.py +248 -0
- workbench/model_scripts/xgb_model/generated_model_script.py +371 -403
- workbench/model_scripts/xgb_model/model_script_utils.py +339 -0
- workbench/model_scripts/xgb_model/uq_harness.py +277 -0
- workbench/model_scripts/xgb_model/xgb_model.template +367 -399
- workbench/repl/workbench_shell.py +18 -14
- workbench/resources/open_source_api.key +1 -1
- workbench/scripts/endpoint_test.py +162 -0
- workbench/scripts/lambda_test.py +73 -0
- workbench/scripts/meta_model_sim.py +35 -0
- workbench/scripts/ml_pipeline_sqs.py +122 -6
- workbench/scripts/training_test.py +85 -0
- workbench/themes/dark/custom.css +59 -0
- workbench/themes/dark/plotly.json +5 -5
- workbench/themes/light/custom.css +153 -40
- workbench/themes/light/plotly.json +9 -9
- workbench/themes/midnight_blue/custom.css +59 -0
- workbench/utils/aws_utils.py +0 -1
- workbench/utils/chem_utils/fingerprints.py +87 -46
- workbench/utils/chem_utils/mol_descriptors.py +0 -1
- workbench/utils/chem_utils/projections.py +16 -6
- workbench/utils/chem_utils/vis.py +25 -27
- workbench/utils/chemprop_utils.py +141 -0
- workbench/utils/config_manager.py +2 -6
- workbench/utils/endpoint_utils.py +5 -7
- workbench/utils/license_manager.py +2 -6
- workbench/utils/markdown_utils.py +57 -0
- workbench/utils/meta_model_simulator.py +499 -0
- workbench/utils/metrics_utils.py +256 -0
- workbench/utils/model_utils.py +260 -76
- workbench/utils/pipeline_utils.py +0 -1
- workbench/utils/plot_utils.py +159 -34
- workbench/utils/pytorch_utils.py +87 -0
- workbench/utils/shap_utils.py +11 -57
- workbench/utils/theme_manager.py +95 -30
- workbench/utils/xgboost_local_crossfold.py +267 -0
- workbench/utils/xgboost_model_utils.py +127 -220
- workbench/web_interface/components/experiments/outlier_plot.py +0 -1
- workbench/web_interface/components/model_plot.py +16 -2
- workbench/web_interface/components/plugin_unit_test.py +5 -3
- workbench/web_interface/components/plugins/ag_table.py +2 -4
- workbench/web_interface/components/plugins/confusion_matrix.py +3 -6
- workbench/web_interface/components/plugins/model_details.py +48 -80
- workbench/web_interface/components/plugins/scatter_plot.py +192 -92
- workbench/web_interface/components/settings_menu.py +184 -0
- workbench/web_interface/page_views/main_page.py +0 -1
- {workbench-0.8.177.dist-info → workbench-0.8.227.dist-info}/METADATA +31 -17
- {workbench-0.8.177.dist-info → workbench-0.8.227.dist-info}/RECORD +121 -106
- {workbench-0.8.177.dist-info → workbench-0.8.227.dist-info}/entry_points.txt +4 -0
- {workbench-0.8.177.dist-info → workbench-0.8.227.dist-info}/licenses/LICENSE +1 -1
- workbench/core/cloud_platform/aws/aws_df_store.py +0 -404
- workbench/core/cloud_platform/aws/aws_parameter_store.py +0 -280
- workbench/model_scripts/custom_models/meta_endpoints/example.py +0 -53
- workbench/model_scripts/custom_models/proximity/generated_model_script.py +0 -138
- workbench/model_scripts/custom_models/proximity/proximity.py +0 -384
- workbench/model_scripts/custom_models/uq_models/generated_model_script.py +0 -494
- workbench/model_scripts/custom_models/uq_models/mapie.template +0 -494
- workbench/model_scripts/custom_models/uq_models/meta_uq.template +0 -386
- workbench/model_scripts/custom_models/uq_models/proximity.py +0 -384
- workbench/model_scripts/ensemble_xgb/generated_model_script.py +0 -279
- workbench/model_scripts/quant_regression/quant_regression.template +0 -279
- workbench/model_scripts/quant_regression/requirements.txt +0 -1
- workbench/themes/quartz/base_css.url +0 -1
- workbench/themes/quartz/custom.css +0 -117
- workbench/themes/quartz/plotly.json +0 -642
- workbench/themes/quartz_dark/base_css.url +0 -1
- workbench/themes/quartz_dark/custom.css +0 -131
- workbench/themes/quartz_dark/plotly.json +0 -642
- workbench/utils/resource_utils.py +0 -39
- {workbench-0.8.177.dist-info → workbench-0.8.227.dist-info}/WHEEL +0 -0
- {workbench-0.8.177.dist-info → workbench-0.8.227.dist-info}/top_level.txt +0 -0
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workbench/web_interface/components/plugins/molecule_panel.py,sha256=xGCEI5af8F5lNId5eKUpetdQs_ahnIPdW6U7wKvbz2o,3515
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workbench/web_interface/components/plugins/shap_summary_plot.py,sha256=_V-xxVehU-60IpYWvAqTW5x_6u6pbjz9mI8r0ppIXKg,9454
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workbench/web_interface/page_views/models_page_view.py,sha256=M0bdC7bAzLyIaE2jviY12FF4abdMFZmg6sFuOY_LaGI,2650
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workbench/web_interface/page_views/pipelines_page_view.py,sha256=v2pxrIbsHBcYiblfius3JK766NZ7ciD2yPx0t3E5IJo,2656
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workbench-0.8.227.dist-info/METADATA,sha256=wah2nvEtqizbFWaTbGf2jAM1o3Yhv313XyWk2k_Abu4,10102
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workbench-0.8.227.dist-info/entry_points.txt,sha256=t_9tY7iYku9z96qFZZtUgbWDh_nHtehXxLPLBSpAzeM,566
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[console_scripts]
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cloud_watch = workbench.scripts.monitor_cloud_watch:main
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endpoint_test = workbench.scripts.endpoint_test:main
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glue_launcher = workbench.scripts.glue_launcher:main
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lambda_test = workbench.scripts.lambda_test:main
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meta_model_sim = workbench.scripts.meta_model_sim:main
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ml_pipeline_batch = workbench.scripts.ml_pipeline_batch:main
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ml_pipeline_sqs = workbench.scripts.ml_pipeline_sqs:main
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training_test = workbench.scripts.training_test:main
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workbench = workbench.repl.workbench_shell:launch_shell
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workbench_config = workbench.scripts.show_config:main
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