AD estimators#65

Merged

EBjerrum merged 29 commits intomainfrom

AD_estimators_cleanup

Apr 6, 2025

Commits on Nov 22, 2024

Added draft support for multi-output prediction and AD estimation
Esben Jannik Bjerrum
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Commits on Dec 31, 2024

Merge branch 'main' into AD_calculation.py
Esben Jannik Bjerrum
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Commits on Jan 9, 2025

Fixed type on Readme
Esben Jannik Bjerrum
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Commits on Feb 3, 2025

fixed conflict
Esben Jannik Bjerrum
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Commits on Feb 8, 2025

Added AD domain estimators from MLChemAD, need some work on consistent API
Esben Jannik Bjerrum
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Commits on Feb 10, 2025

Updated README with a reference
Esben Jannik Bjerrum
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Developed a base_class for making AD estimators consistent
Esben Jannik Bjerrum
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Made first transition for the kNN implementation. Currently only supports distance based methods, and only bit fingerprints for jaccard/tanimoto distances.
Esben Jannik Bjerrum
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Added leverage to our tests.
Esben Jannik Bjerrum
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Added more AD estimators as children of base_class
Esben Jannik Bjerrum
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Moved rest of AD estimators. All test runs.
Esben Jannik Bjerrum
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Commits on Feb 12, 2025

WIP on the adapter. Not fully there yet as some complications in the parallel helper functions.
Esben Jannik Bjerrum
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Merge branch 'main' into AD_calculation.py
Esben Jannik Bjerrum
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Commits on Feb 19, 2025

work in progress on adapters
Esben Jannik Bjerrum
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Commits on Feb 22, 2025

It seems to be getting there with the EstimatorUnion. Got feature_names to work.
Esben Jannik Bjerrum
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predicttotransformwrapper seems to be working now.
Esben Jannik Bjerrum
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Also got the fit_transform to work. Seemingly getting there.
Esben Jannik Bjerrum
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Commits on Mar 8, 2025

Experimental adapters. WIP
Esben Jannik Bjerrum
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Cleaning up.
Esben Jannik Bjerrum
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Further fixes in tests and some estimators
Esben Jannik Bjerrum
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Setting numpy random seed automatically for consistent testing behaviour.
Esben Jannik Bjerrum
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Merge branch 'main' into AD_estimators_cleanup
Esben Jannik Bjerrum
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Adding a link for the new notebook
Esben Jannik Bjerrum
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Commits on Apr 6, 2025

Merge branch 'main' into AD_estimators_cleanup and update some filenames and paths.
Esben Jannik Bjerrum
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Fixing MD to proper links
Esben Jannik Bjerrum
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Adding to docs
Esben Jannik Bjerrum
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Adding baseapplicability to include into docs, and deleing outcommented code
Esben Jannik Bjerrum
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Fixes to mkdocs references
Esben Jannik Bjerrum
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Further updates to mkdocs configuration and some cleanup
Esben Jannik Bjerrum
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