Researchers study interactions in molecules using AI

Researchers from the University of Luxembourg, Technische Universität Berlin, and the Fritz Haber Institute of the Max Planck Society have combined machine learning and quantum mechanics to predict the dynamics and atomic interactions in molecules. The new approach allows for a degree of precision and efficiency that has never been achieved before.

Molecular dynamics simulations are used in natural and material science to predict the properties and behavior of different materials. In the past, these simulations were usually based on mechanistic models that are unable to integrate important insightsfromthe quantum mechanics. This work now published in Nature Communications substantially improves the prediction capabilities of modern atomistic modeling in chemistry, biology, and the material sciences.