A computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing ...

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 ...

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 successfully formalized human-like chemical reasoning into a machine-interpretable framework to enhance automated ...

Researchers developed a way to quickly calculate the transition state structure of a chemical reaction, using machine-learning models. During a chemical reaction, molecules gain energy until they ...

Understanding how molecules interact with metal surfaces is fundamental to catalysis and surface chemistry. However, traditional computational methods face a trade-off: achieving high accuracy often ...

CatDRX is a generative AI framework developed at Institute of Science Tokyo, which enables the design of new chemical catalysts based on the specific ...