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 ...

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 ...

A new start-up called PsiThera has spun out of Roivant Sciences with $47 million and a computational drug discovery platform that, its creator says, “only takes about a minute of training” for ...

RFdiffusion2, RFdiffusion3, and Riff-Diff each solve different structural problems in computational enzyme design ...

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