Systeme und Verfahren zum Entwurf von Anwendungsspezifischen Funktionellen Materialien

Details

Veröffentlichungs-Nr.

EP4071657

Aktenzeichen

EP22161146

Anmeldetag

9. März 2022

Veröffentlichung

11. Dezember 2024

Erteilung

11. Dezember 2024

Rechtsraum

EP

IPC

G06F30/27G06N3/09G06N3/048G06N3/0475G06N3/047G06N3/0464G06N3/0455G16C60/00

Abstract

This disclosure relates to application based design of novel materials. Conventional methods utilize laborious experimentation or costly first principles calculations. Conventional data driven techniques use point cloud-based representation for crystal structures, that suffers from permutation variance which is not inbuilt in a material's representation, the DL model has to learn invariance which may be inaccurate. Other methods use image based representation for crystal structures and separate images for each element type to represent the basis, which is memory and time intensive. Since each element is represented by its own image, it is difficult for model to learn chemical environment and neighborhood pattern of each element. The embodiments used image based representation of materials consistent with physical principles. Also, embodiments utilize elements matrix to obtain atoms and their positions from basis images. Thus, any material, irrespective of lattice geometry, and number and types of elements, is represented by only two images.

Anmelder

Firma

Tata Consultancy Services Limited

Land

🇮🇳 Indien

Fachgebiete