Design and Experimental Validation of a Photocatalyst Recommender Based on a Large Language Model
Abstract
Abstract Utilizing an extensive library of literature on photocatalytic transformations, we disclose the development of a machine learning (ML) model for the recommendation of photocatalysts most suitable for reactions of interest. The model is trained on > 36 000 such literature examples and uses an architecture inspired by the Bidirectional Encoder Representations from Transformer (BERT) large language model. Under cross‐validation, it can suggest the “correct” photocatalysts with ∼90% accuracy. When experimentally tested on five out‐of‐box reactions, this algorithm consistently suggested photocatalysts that gave yields competitive to those chosen by human researchers and frequently suggested alternative photocatalysts that are potentially more appealing than the originally selected photocatalyst. Altogether, this platform serves as a valuable tool for researchers undertaking reaction optimization programs. The model is free to use at https://photocatals.grzybowskigroup.pl/predict/ .
Article Details
Authors (14)
Francis Millward
Organic Semiconductor Centre, EaStCHEM School of Chemistry
Michał Kulczykowski
Allchemy, Inc. Highland Indiana 46322 USA
Jay Badland‐Shaw
Organic Semiconductor Centre, EaStCHEM School of Chemistry University of St Andrews St Andrews KY16 9ST UK
Sara Szymkuc
Allchemy, Inc. Highland Indiana 46322 USA
Rajan Suraksha
Organic Semiconductor Centre, EaStCHEM School of Chemistry University of St Andrews St Andrews KY16 9ST UK
Aniket Kumar Srivastawa
Organic Semiconductor Centre, EaStCHEM School of Chemistry University of St Andrews St Andrews KY16 9ST UK
Violaine Manet
Organic Semiconductor Centre, EaStCHEM School of Chemistry University of St Andrews St Andrews KY16 9ST UK
Máire Griffin
Organic Semiconductor Centre, EaStCHEM School of Chemistry University of St Andrews St Andrews KY16 9ST UK
Megan Bryden
Organic Semiconductor Centre, EaStCHEM School of Chemistry University of St Andrews St Andrews KY16 9ST UK
Thomas Comerford
Organic Semiconductor Centre, EaStCHEM School of Chemistry University of St Andrews St Andrews KY16 9ST UK
Lea Hämmerling
Organic Semiconductor Centre, EaStCHEM School of Chemistry University of St Andrews St Andrews KY16 9ST UK
Aminata Mariko
Organic Semiconductor Centre, EaStCHEM School of Chemistry University of St Andrews St Andrews KY16 9ST UK
Bartosz A. Grzybowski
Eli Zysman‐Colman
Organic Semiconductor Centre, EaStCHEM School of Chemistry University of St Andrews St Andrews UK