公开(公告)号：WO2022148847A1

公开(公告)日：2022-07-14

申请号：PCT/EP2022/050287

申请日：2022-01-07

Applicant: DEEPMIND TECHNOLOGIES LIMITED

Inventor： KIRKPATRICK, James ,  MCMORROW, Brendan Charles ,  TURBAN, David Herbert Phillip ,  GAUNT, Alexander Lloyd ,  SPENCER, James ,  MATTHEWS, Alexander Graeme de Garis ,  COHEN, Aron Jonathan

IPC: G16C20/30

Abstract: Methods, computer systems, and apparatus, including computer programs encoded on computer storage media, for predicting an exchange-correlation energy of an atomic system. The system obtains respective electron-orbital features of the atomic system at each of a plurality of grid points; generates, for each of the plurality of grid points, a respective input feature vector for the electron-orbital features at the grid point; and processes the respective input feature vectors for the plurality of grid points using a neural network to generate a predicted exchange-correlation energy of the atomic system.