Agentic generation of verifiable rules for deterministic, self-expanding reaction classification

arXiv:2607.01061v1 Announce Type: new Abstract: Computer-assisted synthesis planning breaks target molecules into accessible precursors using large libraries of reaction rules that assign each transformation a deterministic, interpretable label. But chemistry is long-tailed, making manual encoding intractable, and existing tools rely on fixed rulesets that cannot adapt to new chemistries. Here we present a fully automated pipeline in which a multi-agent framework of large language models (LLMs) ...