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arXiv — cs.AI

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Autonomous Chemical Mechanistic Discovery through Agentic Reasoning and Validation

arXiv:2609.11147v1 Announce Type: new Abstract: 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…

arXiv — cs.AIBy: Dong Li, Sixuan Mi, Zihao Ye, Huan Xiong, Tao XU, Tong Zhu, Aijia Zhang, Junqi Gao, Kaiyan Zhang, Shijie Wang, Bowen Zhou, Yuqiang Li, Biqing QiSeptember 12, 2026 (Sep 12)
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  • arXiv:2609.11147v1 Announce Type: new Abstract: 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…
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Autonomous Chemical Mechanistic Discovery through Agentic Reasoning and Validation

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