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cond-mat.mtrl-sci2026
Transferable Graph Neural Network Surrogates for Molecular Dynamics Across Crystal Symmetries
Judah Immanuel, Avik Mahata, Aniruddha Maiti
We present a transferable graph neural network (GNN) surrogate framework for molecular dynamics (MD) that directly predicts atomic displacements and propagates atomistic configurat…
cond-mat.mtrl-sci2025
Toward Generalizable Surrogate Models for Molecular Dynamics via Graph Neural Networks
Judah Immanuel, Avik Mahata, Aniruddha Maiti
We present a graph neural network (GNN) based surrogate framework for molecular dynamics simulations that directly predicts atomic displacements and learns the underlying evolution…