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…
Read the full story at arXiv cs.LG ↗
Timeline · 1 report
- 2026-09-25 04:00 · arXiv cs.LG
OPDiv: Optimal Selection of Top-K High-Scoring, Diverse Compounds