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 ...

WEST LAFAYETTE, Ind. – A Purdue-affiliated company is developing a way to reduce drug development costs by more accurately and efficiently modeling molecules and chemical reactions in liquid solutions ...

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

Researchers have used machine learning to create a model that simulates reactive processes in organic materials and conditions. Researchers from Carnegie Mellon University and Los Alamos National ...

Open Molecules 2025, an unprecedented dataset of molecular simulations, has been released to the scientific community, paving the way for the development of machine learning tools that can accurately ...

For numerous fundamental processes of life, the formation of certain protein patterns is essential. Protein pattern formation ...

In my career as a chemist, I owe a huge debt to serendipity. In 2012 I was in the right place (IBM’s Almaden research laboratory in California) at the right time—and I did the “wrong” thing. I was ...

A simulation demonstrates the reactions that the ANI-1xnr can produce. ANI-1xnr can simulate reactive processes for organic materials, such as as carbon, using less computing power and time than ...

(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 ...