AI makes it possible to simulate 25 billion water molecules at once

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

By Matthew Sparkes

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 …