Toward Generalizable Surrogate Models for Molecular Dynamics via Graph Neural Networks

TL;DR

This paper introduces a graph neural network-based surrogate model for molecular dynamics that predicts atomic displacements directly, enabling faster simulations while maintaining accuracy and physical fidelity.

Contribution

The paper develops a GNN-based surrogate framework that predicts atomic evolution without force calculations, improving efficiency and generalizability in molecular dynamics simulations.

Findings

Achieves sub-angstrom accuracy within training horizon.

Maintains stable behavior during short- to mid-term extrapolation.

Preserves key physical signatures like radial distribution functions.

Abstract

We present a graph neural network (GNN) based surrogate framework for molecular dynamics simulations that directly predicts atomic displacements and learns the underlying evolution operator of an atomistic system. Unlike conventional molecular dynamics, which relies on repeated force evaluations and numerical time integration, the proposed surrogate model propagates atomic configurations forward in time without explicit force computation. The approach represents atomic environments as graphs and combines message-passing layers with attention mechanisms to capture local coordination and many-body interactions in metallic systems. Trained on classical molecular dynamics trajectories of bulk aluminum, the surrogate achieves sub angstrom level accuracy within the training horizon and exhibits stable behavior during short- to mid-horizon temporal extrapolation. Structural and dynamical fidelity are validated through agreement with reference radial distribution functions and mean squared displacement trends, demonstrating that the model preserves key physical signatures beyond pointwise coordinate accuracy. These results establish GNN-based surrogate integrators as a promising and computationally efficient complement to traditional molecular dynamics for accelerated atomistic simulations within a validated regime.