PDMD framework with ChemGNN and self-consistent training achieves 1.39 meV/atom energy and 50.7 meV/Å force MAE on water clusters, outperforming DeepMD by 5x and 3x respectively and supporting linear-scaling MD for large systems.
title Neocognitron: A self-organizing neural network model for a mechanism of pattern recognition unaffected by shift in position
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Linear-Scaling Potential-Free Data-Driven Molecular Dynamics for Arbitrary-Sized Water Clusters $(\text{H}_2\text{O})_n$
PDMD framework with ChemGNN and self-consistent training achieves 1.39 meV/atom energy and 50.7 meV/Å force MAE on water clusters, outperforming DeepMD by 5x and 3x respectively and supporting linear-scaling MD for large systems.