Many attempts have been made to harness the power of new artificial intelligence and large language models (LLMs) to try to predict the outcomes of new chemical reactions. These have had limited success, in part because until now they have not been grounded in an understanding of fundamental physical principles, such as the laws of conservation of mass.

CatDRX is a generative AI framework developed at Institute of Science Tokyo, which enables the design of new chemical catalysts based on the specific chemical reactions in which they are used. The model learns from large reaction datasets and predicts how well a catalyst will perform, while also proposing new catalyst structures. Validated across various reaction types, CatDRX offers a promising strategy to accelerate catalyst discovery for a wide range of chemical and industrial processes.