Protocol Over Hype: Why AI Drug Discovery Agents Need Memory, Not Just Models
Drug discovery is a wonderful place for AI demos. The model proposes a molecule, the molecule looks plausible, a docking score improves, and the slide deck starts to glow with that familiar color: almost-commercial blue. Then the evaluation protocol arrives and ruins the party. The problem is simple, and therefore easy to underestimate. A drug discovery agent is rarely asked to return one impressive molecule. It is asked to return a set of molecules that jointly satisfies several requirements: enough candidates, enough diversity, acceptable binding proxies, drug-likeness, synthetic accessibility, novelty, and other threshold-style constraints. One molecule can look good. A few molecules can look good. The final returned pool can still fail. ...