SuanNi
May 2, 2026 · Artificial Intelligence
Joint Modeling Predicts New Drugs in Nature: AI Maps a Billion‑Molecule Chemical Frontier
The article presents a joint molecular model that combines property prediction with molecule reconstruction, introduces a "strangeness" metric to detect distribution shift, validates it on 33 datasets, applies it to a 140k virtual screen, and experimentally discovers seven highly novel kinase inhibitors.
AI drug discoverydistribution shiftjoint molecular model
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