theochem/Selector

Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.

语言：Jupyter Notebook · GitHub 星标：42 · Fork：27

话题：chemical-diversity · chemical-library-design · compound-acquisition · compound-selection · maximum-dissimilarity-search · maximum-diversity-molecule · variable-selection

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