A Los Alamos-led team has developed machine learning interatomic potentials that enable time- and expense-saving simulations, a powerful tool for everything from drug design to materials discovery. Courtesy/LANL
In this workflow, nanoreactor simulations automatically sample reactive chemical space without relying on human intuition. The nanoreactor is a special class of atomistic simulations in which chemical reactions are induced by colliding molecules at high velocities. Active learning utilizes the machine learning potential, ANI-1xnr, to drive the nanoreactor dynamics Read More