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physics.chem-ph2026

How Well Can Frontier Large Language Models Generate Structures? High Quality Prediction of Molecular Geometries with Help from Fine-Tuning

Joseph M. Cavanagh, Jonathan B. Arnold, Giovanni Battista Alteri +2

The paper explores fine‑tuning large language models to predict equilibrium geometries and conformers of small organic and drug‑like molecules, showing that Z‑matrix representation…