ersilia-os / xai4chem

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Add regressor with option for XGBoost or CatBoost #6

Closed HellenNamulinda closed 3 months ago

HellenNamulinda commented 3 months ago

This pull request is an impplementation of a regressor class capable of using either XGBoost or CatBoost with hyperparameter optimization. The class provides methods for training, predicting, evaluating (using metrics such as Mean Squared Error, Root Mean Squared Error, Mean Absolute Error, R-squared Score, and Explained Variance Score), and explaining the model. Changes:

miquelduranfrigola commented 3 months ago

This looks pretty good, @HellenNamulinda . I've merged the PR but not tested it.

HellenNamulinda commented 3 months ago

The file format for storing evaluation metrics has been updated to json instead of txt(fe93e503588c0357baa1b644d929441ffff150fd) This will reflect in the next PR.