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

Computer-assisted synthesis planning breaks target molecules into accessible precursors using large libraries of reaction rules that assign each transformation a deterministic, interpretable label.

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…