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OPDiv: Optimal Selection of Top-K High-Scoring, Diverse Compounds

arXiv:2609.28665v1 Announce Type: new Abstract: A virtual screening campaign may produce thousands of promising candidates, but only a small number can be purchased, synthesized, or tested. The practical question is how to select a set of compounds that both rank well and are diverse enough: this p…

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  1. 2026-09-25 04:00 · arXiv cs.LG
    OPDiv: Optimal Selection of Top-K High-Scoring, Diverse Compounds

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