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 ...

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 ...

Scientists have uncovered a key finding to one of water's unique properties: at high pressure and low temperature, liquid water separates into two distinct liquid phases -- one high-density and one ...