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ARCHE is introduced, an autonomous agentic system that integrates a general-purpose reasoning model, a domain-specialized computational chemistry model, and a structured tool registry to transform mechanistic inquiry into a scalable, self-validating process.
Chemical reaction networks provide a comprehensive framework for understanding complex reaction systems, in which reaction path exploration is a critical component. In this study, molecular structures are represented as bond-electron matrices, and reaction candidates are systematically enumerated through matrix transfo...
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