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 power of Large Language Models (LLMs) has led us to investigate how they might be fine-tuned for learning the "language of molecular geometry". The fine-tuning of the LLMs usin…