Transfer learning across different photocatalytic organic reactions

Naoki Noto (), Ryuga Kunisada, Tabea Rohlfs, Manami Hayashi, Ryosuke Kojima, Olga García Mancheño, Takeshi Yanai and Susumu Saito ()
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Naoki Noto: Nagoya University
Ryuga Kunisada: Nagoya University
Tabea Rohlfs: University of Münster
Manami Hayashi: Nagoya University
Ryosuke Kojima: Kyoto University
Olga García Mancheño: University of Münster
Takeshi Yanai: Nagoya University
Susumu Saito: Nagoya University

Nature Communications, 2025, vol. 16, issue 1, 1-11

Abstract: Abstract While seasoned organic chemists can often predict suitable catalysts for new reactions based on their past experiences in other catalytic reactions, developing this ability is costly, laborious and time-consuming. Therefore, replicating this remarkable expertize of human researchers through machine learning (ML) is compelling, albeit that it remains highly challenging. Herein, we apply a domain-adaptation-based transfer-learning (TL) approach to photocatalysis. Despite being different reaction types, the knowledge of the catalytic behavior of organic photosensitizers (OPSs) from photocatalytic cross-coupling reactions is successfully transferred to ML for a [2+2] cycloaddition reaction, improving the prediction of the photocatalytic activity compared with conventional ML approaches. Furthermore, a satisfactory predictive performance is achieved by using only ten training data points. This experimentally readily accessible small dataset can also be used to identify effective OPSs for alkene photoisomerization, thereby showcasing the potential benefits of TL in catalyst exploration.

Date: 2025
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DOI: 10.1038/s41467-025-58687-5

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