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explainability: new module#44

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Commits on Nov 25, 2024

• explainability: new module

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• explainability: changes for numpy2

  

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• explanability: add new visualization

  

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• explainability: linting vis code

  

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• explainability: fix linting

  

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• explainability: vis linting

  

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• explainability: more linting

  

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• linting

  

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• linting again

  

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• explaonability: add matplotlib as dependency for visualization

  

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• explainability: improve speed

  

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• explainability: speed up unittests

  

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• explainability: suppress already checked mypy warning

  

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• mypy

  

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• mypy + rename interface atom_weights

  

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• explainability: add more visualization

  

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• explainability: refactored shap heatmap visualization

  

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• linting

  

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• linting

  

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• explainability: handle fill values better

  

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• explainability: linting

  

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• explainability: remove enumerate call

  

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• explainability vis: use heavy atoms instead of all atoms

  

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• explainability: test explicit/implicit hydrogens

  

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• linters

  

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• mypy

  

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• mypy

  

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• myppy

  

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• mypy

  

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• explainability: use all atoms instead of heavy atoms

  

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• explainability: Explanation datastructures using mixins

  

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• linting

  

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• linting

  

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• try to add further SHAP explainers

  

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• add shap's KernalExplainer fully

  

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• linting

  

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• linting

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• add feature_names to explainability code

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• linting

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Commits on Nov 28, 2024

• add xai notebook and adaptations

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Commits on Nov 29, 2024

• linting

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• improve xai notebook

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• finished notebook

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• example data

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• Christian comments 1

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• linting

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• pydocstyle

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• rename xai notebook and update import

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