AI makes simulations of huge amounts of molecules possible

Computer simulations of clouds of atoms and molecules must always trade scale for accuracy, but a new technique shows that both are possible at once using AI and clever coding


12 January 2022

Summit supercomputer

The Summit supercomputer at Oak Ridge National Laboratory, Tennessee

ORNL and Carlos Jones

Artificial intelligence has been used to make simulations that track billions of interacting molecules at unprecedented scale and speed, paving the way for a greater understanding of material science, physics and biology.

When it comes to simulating the interaction of groups of atoms or molecules, there are two schools of thought. One approach, known as “ab initio”, strictly models all the Newtonian and quantum forces at play. The other uses various approximations to reduce the enormous computational burden. The precision of the …