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Merge pull request #19 from MolecularAI/misc_fixes
Scaled descriptor fix for precomputed descriptor inference
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docs/sphinx-builddir/doctrees/notebooks/QSARtuna_Tutorial.doctree
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109 changes: 109 additions & 0 deletions
109
examples/optimization/regression_drd2_50_precomputed_descriptor_scaled.json
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,109 @@ | ||
| { | ||
| "task": "optimization", | ||
| "data": { | ||
| "input_column": "canonical", | ||
| "response_column": "molwt", | ||
| "training_dataset_file": "tests/data/precomputed_descriptor/train_with_fp.csv" | ||
| }, | ||
| "descriptors": [ | ||
| { | ||
| "name": "ScaledDescriptor", | ||
| "parameters": { | ||
| "scaler": { | ||
| "name": "UnfittedSklearnScaler" | ||
| }, | ||
| "descriptor": { | ||
| "name": "PrecomputedDescriptorFromFile", | ||
| "parameters": { | ||
| "file": "tests/data/precomputed_descriptor/train_with_fp.csv", | ||
| "input_column": "canonical", | ||
| "response_column": "fp" | ||
| } | ||
| } | ||
| } | ||
| } | ||
| ], | ||
| "settings": { | ||
| "mode": "regression", | ||
| "cross_validation": 3, | ||
| "direction": "maximize", | ||
| "n_trials": 15, | ||
| "n_startup_trials": 10 | ||
| }, | ||
| "visualization": null, | ||
| "algorithms": [ | ||
| { | ||
| "name": "SVR", | ||
| "parameters": { | ||
| "C": { | ||
| "low": 1E-10, | ||
| "high": 100.0 | ||
| }, | ||
| "gamma": { | ||
| "low": 0.0001, | ||
| "high": 100.0 | ||
| } | ||
| } | ||
| }, | ||
| { | ||
| "name": "RandomForestRegressor", | ||
| "parameters": { | ||
| "max_depth": { | ||
| "low": 2, | ||
| "high": 32 | ||
| }, | ||
| "n_estimators": { | ||
| "low": 10, | ||
| "high": 250 | ||
| }, | ||
| "max_features": [ | ||
| "auto" | ||
| ] | ||
| } | ||
| }, | ||
| { | ||
| "name": "Ridge", | ||
| "parameters": { | ||
| "alpha": { | ||
| "low": 0, | ||
| "high": 2 | ||
| } | ||
| } | ||
| }, | ||
| { | ||
| "name": "Lasso", | ||
| "parameters": { | ||
| "alpha": { | ||
| "low": 0, | ||
| "high": 2 | ||
| } | ||
| } | ||
| }, | ||
| { | ||
| "name": "PLSRegression", | ||
| "parameters": { | ||
| "n_components": { | ||
| "low": 2, | ||
| "high": 3 | ||
| } | ||
| } | ||
| }, | ||
| { | ||
| "name": "XGBRegressor", | ||
| "parameters": { | ||
| "max_depth": { | ||
| "low": 2, | ||
| "high": 32 | ||
| }, | ||
| "n_estimators": { | ||
| "low": 3, | ||
| "high": 100 | ||
| }, | ||
| "learning_rate": { | ||
| "low": 0.1, | ||
| "high": 0.1 | ||
| } | ||
| } | ||
| } | ||
| ] | ||
| } |
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