Adaptive catalyst discovery emerges from composable scientific intelligence
Wentao Li, Qilong Cai, Qi Lei, Jinxing Chen, Ruixuan Chen, Jiangjie Qiu, Botian Wang, Kai Zhao 等 24 位作者
原文摘要
Catalysis underpins chemical manufacturing, yet knowledge for catalyst design remains dispersed across experimental observations, computational data and catalysis subdisciplines. To overcome this challenge, we present Composable Catalytic Intelligence (CatAI), a physics-grounded modular AI framework that learns 1.8 million structure-property relations and organizes them into 30 physicochemical encoders. This reusable intermediate layer enables task-specific models to guide catalyst discovery for targeted reactions and objectives. Across benchmark tasks, CatAI achieves a 7.8% lower task-averaged prediction error than the next-best models. In experimental validation, CatAI identified a new confined-passable pocket catalyst applicable in industrial homogeneous polymer synthesis with 9 times the activity of the commercial benchmark. In parallel, it guided autonomous closed-loop optimization of a highly active Cu-based geminal-atom photocatalyst for C-O coupling reactions surpassing the traditional Ni-based systems. This approach connects property-level data to catalytic objectives, supporting physicochemical knowledge reuse across mechanistically distinct systems through computational screening and iterative model-experiment feedback.
cs.LG