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Oloren-AI / olorenchemengine

OCE is the first infinitely composable library for reproducibly implementing SOTA molecular property prediction/QSAR techniques.
MIT License
98 stars 14 forks source link

Better cv 2 #87

Closed davidzqhuang closed 1 year ago

davidzqhuang commented 1 year ago

Major changes: fit_cv() for BaseModels improved to use arbitrary cross-validation splitters, implemented as BaseKFold including scaffold splitting and k-means based components. Refactored files for cleaner inheritance

Minor changes: XGBoostModel additional parameter VisualizeCVSplit + more colors