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 ...

Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

For R&D leaders evaluating AI investments, I’d offer one piece of advice: Before spending more on models, look hard at your ...

CAMBRIDGE, MA -- When chemists design new chemical reactions, one useful piece of information involves the reaction’s transition state — the point of no return from which a reaction must proceed. This ...

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 have developed a framework that interprets chemical strategy as language, opening a new path for AI-assisted ...

If you follow the directions in a cake recipe, you expect to end up with a nice fluffy cake. In Idaho Falls, though, the elevation can affect these results. When baked goods don’t turn out as expected ...

A ring of beads connected to tentacles A modeling study shows how chemical reactions can stimulate motion in simple systems, like the structure here—made of enzyme coated beads connected to ...

(Nanowerk News) 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 state is so ...