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Preprint Sep 2026

TSBench: A physics-grounded benchmark for evaluating LLM understanding of chemical reaction mechanisms

TSBench is introduced, a benchmark in which an LLM agent uses structure-editing tools to construct three-dimensional transition-state (TS) guesses verified by an automated quantum-chemical pipeline, yielding a physics-grounded pass/fail verdict, establishing a mechanism-level yardstick for LLM agents in mechanism-sensi...

Xiao-Hua Xu, Tong Zhu · 0 citations

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