SOURCE-LINKED INTELLIGENCE

Autonomous Chemical Mechanistic Discovery through Agentic Reasoning and Validation

arXiv · AI, language, vision and robotics · article · Sep 10, 2026 · UTC

Unraveling reaction mechanisms is central to modern chemistry, yet automating these investigations remains challenging because computational workflows still rely heavily on expert intervention. Here we introduce ARCHE, 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. ARCHE interprets scientific questions, generates and prioritizes mechanistic hypotheses, orchestrates computational workflows, and iteratively

Read original source ↗ Open in workspace

recordType

paper

region

Global