Photocatalysis holds promise for sustainable synthesis, but AI-driven reaction prediction is hindered by limited data. Here, the authors introduce PhotoCatDB, a comprehensive database of 26.7 K reactions, and develop PhotoCat, a transformer-based tool achieving high accuracy in photocatalytic reaction prediction, retrosynthesis, and condition recommendation, as well as experimentally validate the newly discovered photocatalytic reactions.
- Jiangcheng Xu
- Silong Zhai
- An Su