Simulating matter on the quantum scale with AI

Solving some of the major challenges of the 21st Century, such as producing clean electricity or developing high temperature superconductors, will require us to design new materials with specific properties. To do this on a computer requires the simulation of electrons, the subatomic particles that govern how atoms bond to form molecules and are also responsible for the flow of electricity in solids. Despite decades of effort and several significant advances, accurately modelling the quantum mechanical behaviour of electrons remains an open challenge. Now, in a paper published in Science, we propose DM21, a neural network achieving state of the art accuracy on large parts of chemistry. To accelerate scientific progress, we're also open sourcing our code for anyone to use.