Method and apparatus for generating a chemical structure using a neural network
US11581067B2 · kind B2 · utility
Assignees
Inventors
Key dates
| Filing date | Oct 10, 2018 |
| Grant date | Feb 14, 2023 |
| Priority date | — |
| Expiry date | Nov 16, 2041 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C99/00
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A method of generating a chemical structure performed by a neural network device includes receiving a target property value and a target structure characteristic value; selecting first generation descriptors; generating second generation descriptors; determining, using a first neural network of the neural network device, property values of the second generation descriptors; determining, using a second neural network of the neural network device, structure characteristic values of the second generation descriptors; selecting, from the second generation descriptors, candidate descriptors that satisfy the target property value and the target structure characteristic value; and generating, using the second neural network of the neural network device, chemical structures for the selected candidate descriptors.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.