Neural network force field computational algorithms for molecular dynamics computer simulations
US11455439B2 · kind B2 · utility
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20Claims
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Key dates
| Filing date | Nov 28, 2018 |
| Grant date | Sep 27, 2022 |
| Priority date | — |
| Expiry date | Jul 29, 2041 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG06F2111/10
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A computational method for simulating the motion of elements within a multi-element system using a neural network force field (NNFF). The method includes receiving a combination of a number of rotationally-invariant features and a number of rotationally-covariant features of a local environment of the multi-element system; and predicting a force vector for each element within the multi-element system based on the combination of the number of rotationally-invariant features, the number of rotationally-covariant features, and the NNFF, to obtain a simulated motion of the elements within the multi-element system.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.