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 ...

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 ...

Researchers at the Center for Computational Sciences, University of Tsukuba, have developed an accessible platform to overcome the limitations of conventional static docking simulations, offering new ...

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 ...