公开(公告)号：US20240071577A1

公开(公告)日：2024-02-29

申请号：US18260182

申请日：2022-01-07

Applicant: DeepMind Technologies Limited

Inventor： James Kirkpatrick ,  Brendan Charles McMorrow ,  David Herbert Phlipp Turban ,  Alexander Lloyd Gaunt ,  James Spencer ,  Alexander Graeme de Garis Matthews ,  Aron Jonathan Cohen

IPC: G16C20/30 ,  G06N3/08 ,  G16C20/70

CPC classification number: G16C20/30 ,  G06N3/08 ,  G16C20/70

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.