AI agents automate atom-by-atom simulations to accelerate discovery of new materials

A team from the U.S. Department of Energy’s (DOE) Argonne National Laboratory has successfully demonstrated an artificial intelligence (AI)-driven system to automate a powerful simulation method that predicts how atoms in materials interact. Known as atomistic simulations, this method can potentially accelerate the discovery of materials for areas such as batteries, aerospace and electronics. The research is published in the journal Digital Discovery.