MolP2SBench: Do LLMs Really Reason from Molecular Properties to Structure?
Large language models (LLMs) are increasingly used in molecular discovery and structure elucidation, where decisions depend on physical observations. Existing evaluations primarily focus on end-to-end molecular reconstruction, where correct predictions do not necessarily indicate reliance on the supplied properties. We...
Yu-Han Xie, Zhiyi Shi, Ze-Yi Zhang et al.
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