Open access
Exploring Transition Metal Complexes with Large Language Models
Yun-Sheng Liu
Jacob W. Toney
Joe Cavanagh
Kun-Yang Sun
Andrew Smith Smith
Chung-Yueh Yuan
R. S. St. Michel
Paul A. Graggs
F. Toste
Heather J. Kulik
T. Head-Gordon
Abstract
Here we use a large language model for the exploration of chemical space of transition metal complexes (TMCs), fine-tuning the open-source Llama-3.2-1B model with a variation of the SMILES string...