A team led by Guoyin Yin at Wuhan University and the Shanghai Artificial Intelligence Laboratory recently proposed a modular machine learning ...

Chemical reactions are the breaking and forming of chemical bonds, which are fundamental to the creation of new technologies. Inevitably, discovering and developing new chemical reactions is a ...

Just like an astronomer investigates outer space, a chemist explores chemical space—a theoretical territory with all possible known (and unknown) chemical compounds. Researchers estimate chemical ...

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

Published in ACS Catalysis on December 21, 2025, the article introduces ChemOntology, a new artificial intelligence system that rapidly explores and analyzes chemical reactions using human-like ...

Researchers developed a machine-learning model that can predict the structures of transition states of chemical reactions in less than a second, with high accuracy. Their model could make it easier ...

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 ...