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 ...

Two University of Victoria (UVic) geologists have integrated field geology with statistical modeling to give scientists a new view of the chemical reactions happening on ocean floors billions of years ...

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 ...

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 ...

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 ...

Researchers at the Department of Energy’s SLAC National Accelerator Laboratory have built a generative AI model that reconstructs the three-dimensional geometry of molecules from the scattered ion ...

Researchers have discovered a new way to drive chemical reactions that could generate a wide variety of azetidines -- four-membered nitrogen heterocycles that have desirable pharmaceutical properties.

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 ...

(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 ...