Exploring Transition Metal Complexes with Large Language Models

Chemical Science 2026 Open access

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Authors: Yunsheng Liu, Jacob Toney, Joseph Cavanagh, Kunyang Sun, Andrew Smith Smith, Chung-Yueh Yuan, Roland Gerard St. Michel, Paul Graggs, F. Dean Toste, Heather Kulik, Teresa Head-Gordon
DOI: 10.1039/d6sc00436a
Cited by: 1

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...

Fields of Study & Subjects

Machine Learning in Materials Science Computational Drug Discovery Methods CO2 Reduction Techniques and Catalysts

Publication details

Journal / source
Chemical Science
Publisher
Royal Society of Chemistry (RSC)
Publication date
1 January 2026
Language
EN