Preprint
Jul 2026
How Well Can Frontier Large Language Models Generate Structures? High Quality Prediction of Molecular Geometries with Help from Fine-Tuning
It is shown that enhancing an LLMs capabilities for robust prediction of small molecule geometries still retains nearly all of its pre-trained language abilities by randomly mixing in small quantities of natural language prompt-response pairs into the fine-tuning.
Joe Cavanagh, Jonathan Arnold, G. Alteri et al.
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