Chemists at Yokohama National University combined competition experiments, 3D electronic data and machine learning to predict ...

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 ...

Chemical predictions can help prevent unwanted reactions or improve the efficacy of industrial processes, among other ...

Scientists used artificial intelligence to uncover nearly 10,000 chemical reactions involved in transforming carbon dioxide ...

When asked to think of a chemical reaction, you might picture bubbling liquids in a beaker, or maybe applying heat to a mixture until something transforms. But some of the most important reactions in ...

Newswise — CAMBRIDGE, MA — During a chemical reaction, molecules gain energy until they reach what’s known as the transition state — a point of no return from which the reaction must proceed. This ...

From CO₂ as 'Waste' to 'Resource'Carbon dioxide (CO₂) is considered the primary culprit behind global warming. If it can be ...

A team of researchers at the Indian Institute of Science (IISc) has developed a computational framework that successfully mapped a staggering 9,389 chemical reactions involved in CO₂ hydrogenation.

Drug discovery is like molecular Tetris. Chemists snap atoms together, adjusting the pieces until everything fits and suddenly, a molecule makes a promising new medicine. Normally, creating better ...

MIT chemists have developed a computational model that can rapidly predict the structure of the transition state of a reaction (left structure), if it is given the structure of a reactant (middle) and ...