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.

公开(公告)号：US20210334655A1

公开(公告)日：2021-10-28

申请号：US17240554

申请日：2021-04-26

Applicant: DeepMind Technologies Limited

Inventor： Annette Ada Nkechinyere Obika ,  Tian Xie ,  Victor Constant Bapst ,  Alexander Lloyd Gaunt ,  James Kirkpatrick

IPC: G06N3/08 ,  G06N3/04

Abstract: Methods, computer systems, and apparatus, including computer programs encoded on computer storage media, for predicting one or more properties of a material. One of the methods includes maintaining data specifying a set of known materials each having a respective known physical structure; receiving data specifying a new material; identifying a plurality of known materials in the set of known materials that are similar to the new material; determining a predicted embedding of the new material from at least respective embeddings corresponding to each of the similar known materials; and processing the predicted embedding of the new material using an experimental prediction neural network to predict one or more properties of the new material.

公开(公告)号：US12190236B2

公开(公告)日：2025-01-07

申请号：US17240554

申请日：2021-04-26

Applicant: DeepMind Technologies Limited

Inventor： Annette Ada Nkechinyere Obika ,  Tian Xie ,  Victor Constant Bapst ,  Alexander Lloyd Gaunt ,  James Kirkpatrick

IPC: G06N3/08 ,  G06N3/04

Abstract: Methods, computer systems, and apparatus, including computer programs encoded on computer storage media, for predicting one or more properties of a material. One of the methods includes maintaining data specifying a set of known materials each having a respective known physical structure; receiving data specifying a new material; identifying a plurality of known materials in the set of known materials that are similar to the new material; determining a predicted embedding of the new material from at least respective embeddings corresponding to each of the similar known materials; and processing the predicted embedding of the new material using an experimental prediction neural network to predict one or more properties of the new material.