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 ...

Agentic artificial intelligence, a form of AI capable of making autonomous decisions, is gaining traction in the laboratory ...

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 ...

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 ...

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 ...

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 ...

The typical four-year outline for Michigan Tech's Computational Chemistry and Chemical Informatics bachelor's degree provides a semester-by-semester guide to core courses, labs, and requirements.