An artificial intelligence-driven synthesis planning platform (PhotoCat) for photocatalysis.

ABSTRACT: While photocatalysis has emerged as a transformative tool in modern synthesis, AI-assisted reaction prediction faces significant challenges due to data limitations. We present PhotoCatDB - a curated, open-source database containing 26.7 K photocatalytic reactions with detailed mechanistic annotations, including 9.2 K multicomponent transformations. Leveraging this resource alongside 100 million molecular data points, we developed PhotoCat, a Transformer-based platform that achieves unprecedented accuracy in photocatalytic reaction prediction (82.6%), retrosynthesis (77.1%), and condition recommendation (88.5%). The platform's capabilities were experimentally validated through the discovery of four novel photocatalytic reactions with yields up to 75.3%. This integrated approach establishes

SUBMITTER: Xu J 

PROVIDER: S-EPMC12913628 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature