Russian Organic Chemistry Institute

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1. 2d
   Frontier LLMs Reportedly Beat UFF at Ranking Molecular Conformations

   Researchers from the Russian Organic Chemistry Institute and Florida State University tested language models on 810 conformations of 27 small organic molecules, using DFT-calculated energies as the reference. Juejin AI reports that GPT-5.6 Sol, Kimi K3, and Gemini 3.6 Flash exceeded the classical UFF force field, while GPT-6 Astra and Claude Opus 5 approached the modern GFN-FF force field. The models performed better on well-quantified concepts such as hydrogen bonding but struggled with ambiguous concepts such as ring strain.

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