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SIMPD new implementation #2

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hadim opened this issue Jul 23, 2023 · 0 comments
Open

SIMPD new implementation #2

hadim opened this issue Jul 23, 2023 · 0 comments

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@hadim
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hadim commented Jul 23, 2023

See polaris-hub/polaris#20 (comment) for context

In short the idea is to develop a new approach allowing to optimize a dataset split according to multiple objectives and constraints. Such example of GA approach has been proposed at https://chemrxiv.org/engage/chemrxiv/article-details/6406049e6642bf8c8f10e189 and is already implemented at partitio.simpd.
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