/ Paper arXiv 2611.13536
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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.
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