Drug-design agents reuse edit signals more than pocket identity
On one CrossDocked2020 run, keys that recur for unseen pockets mostly encode edit size, action, and round.
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Stories tagged #molecular-optimization
Principia builds scientific principles from test-time hypotheses
The LLM framework beats knowledge, source, and experience baselines on molecular, protein, gene, and property tasks.
Optimizing the Optimizer: Language Models Discover Faster Molecular Relaxation
An agent rewrote Sella into AutoSella, needing only 40.2–77.2% of Sella's force calls at r2SCAN-3c.