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 information allows ...

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 ...

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 ...

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 ...

(Nanowerk News) Researchers from Carnegie Mellon University and Los Alamos National Laboratory have used machine learning to create a model that can simulate reactive processes in a diverse set of ...

As the CTO of a company that builds autonomous chemistry labs, I spend a lot of time looking at reaction data—ours and other people’s. And the single biggest lesson I’ve learned is this: The reason ...

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 ...

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 ...