From Benchmark to Bench: Can Agents Survive Real-World Drug Discovery?

Excerpt

arXiv:2610.06411v1 Announce Type: new Abstract: Agentic systems increasingly coordinate molecular-design tools, but it is unclear which layer of the stack limits outcomes on real projects. We developed MAGI, an open modular agent that authors objectives, launches and monitors optimization, interprets structure--activity relationships, and revises its strategy accordingly. MAGI generates molecules either directly through the LLM or by delegating to REINVENT 4, with scoring services interchangeabl