workbench 0.8.174__py3-none-any.whl → 0.8.227__py3-none-any.whl

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Files changed (145) hide show
  1. workbench/__init__.py +1 -0
  2. workbench/algorithms/dataframe/__init__.py +1 -2
  3. workbench/algorithms/dataframe/compound_dataset_overlap.py +321 -0
  4. workbench/algorithms/dataframe/feature_space_proximity.py +168 -75
  5. workbench/algorithms/dataframe/fingerprint_proximity.py +422 -86
  6. workbench/algorithms/dataframe/projection_2d.py +44 -21
  7. workbench/algorithms/dataframe/proximity.py +259 -305
  8. workbench/algorithms/graph/light/proximity_graph.py +12 -11
  9. workbench/algorithms/models/cleanlab_model.py +382 -0
  10. workbench/algorithms/models/noise_model.py +388 -0
  11. workbench/algorithms/sql/column_stats.py +0 -1
  12. workbench/algorithms/sql/correlations.py +0 -1
  13. workbench/algorithms/sql/descriptive_stats.py +0 -1
  14. workbench/algorithms/sql/outliers.py +3 -3
  15. workbench/api/__init__.py +5 -1
  16. workbench/api/df_store.py +17 -108
  17. workbench/api/endpoint.py +14 -12
  18. workbench/api/feature_set.py +117 -11
  19. workbench/api/meta.py +0 -1
  20. workbench/api/meta_model.py +289 -0
  21. workbench/api/model.py +52 -21
  22. workbench/api/parameter_store.py +3 -52
  23. workbench/cached/cached_meta.py +0 -1
  24. workbench/cached/cached_model.py +49 -11
  25. workbench/core/artifacts/__init__.py +11 -2
  26. workbench/core/artifacts/artifact.py +7 -7
  27. workbench/core/artifacts/data_capture_core.py +8 -1
  28. workbench/core/artifacts/df_store_core.py +114 -0
  29. workbench/core/artifacts/endpoint_core.py +323 -205
  30. workbench/core/artifacts/feature_set_core.py +249 -45
  31. workbench/core/artifacts/model_core.py +133 -101
  32. workbench/core/artifacts/parameter_store_core.py +98 -0
  33. workbench/core/cloud_platform/aws/aws_account_clamp.py +48 -2
  34. workbench/core/cloud_platform/cloud_meta.py +0 -1
  35. workbench/core/pipelines/pipeline_executor.py +1 -1
  36. workbench/core/transforms/features_to_model/features_to_model.py +60 -44
  37. workbench/core/transforms/model_to_endpoint/model_to_endpoint.py +43 -10
  38. workbench/core/transforms/pandas_transforms/pandas_to_features.py +38 -2
  39. workbench/core/views/training_view.py +113 -42
  40. workbench/core/views/view.py +53 -3
  41. workbench/core/views/view_utils.py +4 -4
  42. workbench/model_script_utils/model_script_utils.py +339 -0
  43. workbench/model_script_utils/pytorch_utils.py +405 -0
  44. workbench/model_script_utils/uq_harness.py +277 -0
  45. workbench/model_scripts/chemprop/chemprop.template +774 -0
  46. workbench/model_scripts/chemprop/generated_model_script.py +774 -0
  47. workbench/model_scripts/chemprop/model_script_utils.py +339 -0
  48. workbench/model_scripts/chemprop/requirements.txt +3 -0
  49. workbench/model_scripts/custom_models/chem_info/fingerprints.py +175 -0
  50. workbench/model_scripts/custom_models/chem_info/mol_descriptors.py +18 -7
  51. workbench/model_scripts/custom_models/chem_info/mol_standardize.py +80 -58
  52. workbench/model_scripts/custom_models/chem_info/molecular_descriptors.py +0 -1
  53. workbench/model_scripts/custom_models/chem_info/morgan_fingerprints.py +1 -2
  54. workbench/model_scripts/custom_models/proximity/feature_space_proximity.py +194 -0
  55. workbench/model_scripts/custom_models/proximity/feature_space_proximity.template +8 -10
  56. workbench/model_scripts/custom_models/uq_models/bayesian_ridge.template +7 -8
  57. workbench/model_scripts/custom_models/uq_models/ensemble_xgb.template +20 -21
  58. workbench/model_scripts/custom_models/uq_models/feature_space_proximity.py +194 -0
  59. workbench/model_scripts/custom_models/uq_models/gaussian_process.template +5 -11
  60. workbench/model_scripts/custom_models/uq_models/ngboost.template +15 -16
  61. workbench/model_scripts/ensemble_xgb/ensemble_xgb.template +15 -17
  62. workbench/model_scripts/meta_model/generated_model_script.py +209 -0
  63. workbench/model_scripts/meta_model/meta_model.template +209 -0
  64. workbench/model_scripts/pytorch_model/generated_model_script.py +443 -499
  65. workbench/model_scripts/pytorch_model/model_script_utils.py +339 -0
  66. workbench/model_scripts/pytorch_model/pytorch.template +440 -496
  67. workbench/model_scripts/pytorch_model/pytorch_utils.py +405 -0
  68. workbench/model_scripts/pytorch_model/requirements.txt +1 -1
  69. workbench/model_scripts/pytorch_model/uq_harness.py +277 -0
  70. workbench/model_scripts/scikit_learn/generated_model_script.py +7 -12
  71. workbench/model_scripts/scikit_learn/scikit_learn.template +4 -9
  72. workbench/model_scripts/script_generation.py +15 -12
  73. workbench/model_scripts/uq_models/generated_model_script.py +248 -0
  74. workbench/model_scripts/xgb_model/generated_model_script.py +371 -403
  75. workbench/model_scripts/xgb_model/model_script_utils.py +339 -0
  76. workbench/model_scripts/xgb_model/uq_harness.py +277 -0
  77. workbench/model_scripts/xgb_model/xgb_model.template +367 -399
  78. workbench/repl/workbench_shell.py +18 -14
  79. workbench/resources/open_source_api.key +1 -1
  80. workbench/scripts/endpoint_test.py +162 -0
  81. workbench/scripts/lambda_test.py +73 -0
  82. workbench/scripts/meta_model_sim.py +35 -0
  83. workbench/scripts/ml_pipeline_sqs.py +122 -6
  84. workbench/scripts/training_test.py +85 -0
  85. workbench/themes/dark/custom.css +59 -0
  86. workbench/themes/dark/plotly.json +5 -5
  87. workbench/themes/light/custom.css +153 -40
  88. workbench/themes/light/plotly.json +9 -9
  89. workbench/themes/midnight_blue/custom.css +59 -0
  90. workbench/utils/aws_utils.py +0 -1
  91. workbench/utils/chem_utils/fingerprints.py +87 -46
  92. workbench/utils/chem_utils/mol_descriptors.py +18 -7
  93. workbench/utils/chem_utils/mol_standardize.py +80 -58
  94. workbench/utils/chem_utils/projections.py +16 -6
  95. workbench/utils/chem_utils/vis.py +25 -27
  96. workbench/utils/chemprop_utils.py +141 -0
  97. workbench/utils/config_manager.py +2 -6
  98. workbench/utils/endpoint_utils.py +5 -7
  99. workbench/utils/license_manager.py +2 -6
  100. workbench/utils/markdown_utils.py +57 -0
  101. workbench/utils/meta_model_simulator.py +499 -0
  102. workbench/utils/metrics_utils.py +256 -0
  103. workbench/utils/model_utils.py +274 -87
  104. workbench/utils/pipeline_utils.py +0 -1
  105. workbench/utils/plot_utils.py +159 -34
  106. workbench/utils/pytorch_utils.py +87 -0
  107. workbench/utils/shap_utils.py +11 -57
  108. workbench/utils/theme_manager.py +95 -30
  109. workbench/utils/xgboost_local_crossfold.py +267 -0
  110. workbench/utils/xgboost_model_utils.py +127 -220
  111. workbench/web_interface/components/experiments/outlier_plot.py +0 -1
  112. workbench/web_interface/components/model_plot.py +16 -2
  113. workbench/web_interface/components/plugin_unit_test.py +5 -3
  114. workbench/web_interface/components/plugins/ag_table.py +2 -4
  115. workbench/web_interface/components/plugins/confusion_matrix.py +3 -6
  116. workbench/web_interface/components/plugins/model_details.py +48 -80
  117. workbench/web_interface/components/plugins/scatter_plot.py +192 -92
  118. workbench/web_interface/components/settings_menu.py +184 -0
  119. workbench/web_interface/page_views/main_page.py +0 -1
  120. {workbench-0.8.174.dist-info → workbench-0.8.227.dist-info}/METADATA +31 -17
  121. {workbench-0.8.174.dist-info → workbench-0.8.227.dist-info}/RECORD +125 -111
  122. {workbench-0.8.174.dist-info → workbench-0.8.227.dist-info}/entry_points.txt +4 -0
  123. {workbench-0.8.174.dist-info → workbench-0.8.227.dist-info}/licenses/LICENSE +1 -1
  124. workbench/core/cloud_platform/aws/aws_df_store.py +0 -404
  125. workbench/core/cloud_platform/aws/aws_parameter_store.py +0 -280
  126. workbench/model_scripts/custom_models/meta_endpoints/example.py +0 -53
  127. workbench/model_scripts/custom_models/proximity/generated_model_script.py +0 -138
  128. workbench/model_scripts/custom_models/proximity/proximity.py +0 -384
  129. workbench/model_scripts/custom_models/uq_models/generated_model_script.py +0 -393
  130. workbench/model_scripts/custom_models/uq_models/mapie.template +0 -502
  131. workbench/model_scripts/custom_models/uq_models/meta_uq.template +0 -386
  132. workbench/model_scripts/custom_models/uq_models/proximity.py +0 -384
  133. workbench/model_scripts/ensemble_xgb/generated_model_script.py +0 -279
  134. workbench/model_scripts/quant_regression/quant_regression.template +0 -279
  135. workbench/model_scripts/quant_regression/requirements.txt +0 -1
  136. workbench/themes/quartz/base_css.url +0 -1
  137. workbench/themes/quartz/custom.css +0 -117
  138. workbench/themes/quartz/plotly.json +0 -642
  139. workbench/themes/quartz_dark/base_css.url +0 -1
  140. workbench/themes/quartz_dark/custom.css +0 -131
  141. workbench/themes/quartz_dark/plotly.json +0 -642
  142. workbench/utils/fast_inference.py +0 -167
  143. workbench/utils/resource_utils.py +0 -39
  144. {workbench-0.8.174.dist-info → workbench-0.8.227.dist-info}/WHEEL +0 -0
  145. {workbench-0.8.174.dist-info → workbench-0.8.227.dist-info}/top_level.txt +0 -0
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workbench/themes/quartz_dark/base_css.url DELETED
@@ -1 +0,0 @@
1
- dbc.themes.QUARTZ