Using graph neural network and symbolic regression to model disordered systems

Using graph neural network and symbolic regression to model disordered systems

Abstract The key to modeling disordered systems lies in accurately simulating atomic trajectories, typically achieved through molecular dynamic (MD) simulation. The accuracy of MD simulations depends on the precision of the interatomic potential function, which dictates the calculations of atom move...

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Bibliographic Details
Main Authors: Ruoxia Chen, Mathieu Bauchy, Wei Wang, Yizhou Sun, Xiaojie Tao, Jaime Marian
Format: Article
Language:English
Published: Nature Portfolio 2025-07-01
Series:Scientific Reports
Subjects:
Machine learning
Molecular dynamic simulations
Force field
Online Access:https://doi.org/10.1038/s41598-025-05205-8
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