Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

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 ...

Researchers develop an AI-based platform that integrates reaction data with catalyst performance for the design of new ...