PND: Physics-informed neural-network software for molecular dynamics applications

PND: Physics-informed neural-network software for molecular dynamics applications

We have developed PND, a differential equation solver software based on a physics-informed neural network (PINN) for molecular dynamics simulators. Based on automatic differentiation technique provided by PyTorch, our software allows users to flexibly implement equation of motion for atoms, initial...

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Bibliographic Details
Main Authors: Taufeq Mohammed Razakh, Beibei Wang, Shane Jackson, Rajiv K. Kalia, Aiichiro Nakano, Ken-ichi Nomura, Priya Vashishta
Format: Article
Language:English
Published: Elsevier 2021-07-01
Series:SoftwareX
Subjects:
Molecular dynamics
Machine learning
Differential equation solver
Online Access:http://www.sciencedirect.com/science/article/pii/S2352711021000972

Internet

http://www.sciencedirect.com/science/article/pii/S2352711021000972

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