Kadupitiya, J C S and Fox, Geoffrey C and Jadhao, Vikram (2022) Solving Newton’s equations of motion with large timesteps using recurrent neural networks based operators. Machine Learning: Science and Technology, 3 (2). 025002. ISSN 2632-2153
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Abstract
Classical molecular dynamics simulations are based on solving Newton's equations of motion. Using a small timestep, numerical integrators such as Verlet generate trajectories of particles as solutions to Newton's equations. We introduce operators derived using recurrent neural networks that accurately solve Newton's equations utilizing sequences of past trajectory data, and produce energy-conserving dynamics of particles using timesteps up to 4000 times larger compared to the Verlet timestep. We demonstrate significant speedup in many example problems including 3D systems of up to 16 particles.
Item Type: | Article |
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Subjects: | Euro Archives > Multidisciplinary |
Depositing User: | Managing Editor |
Date Deposited: | 12 Jul 2023 03:30 |
Last Modified: | 10 Oct 2023 05:07 |
URI: | http://publish7promo.com/id/eprint/2906 |