Autonomous Chemical Mechanistic Discovery through Agentic Reasoning and Validation
Read the original on arXiv AI →The paper introduces ARCHE, an autonomous system that combines a general-purpose reasoning model, a domain-specialized computational chemistry model, and a structured tool registry to automate chemical mechanism discovery. ARCHE interprets scientific questions, generates and prioritizes mechanistic hypotheses, orchestrates computational workflows, and refines conclusions in a closed loop. The authors validate the system on three challenging scenarios, including reconstructing stereocontrolling transition states, proposing a radical pathway for an unpublished reaction, and identifying a descriptor governing selectivity in nickel-catalyzed cross‑coupling reactions.
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