E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials

TL;DR

NequIP introduces E(3)-equivariant neural networks for interatomic potentials, achieving high accuracy and data efficiency in molecular simulations by leveraging geometric tensor interactions.

Contribution

It employs E(3)-equivariant convolutions for richer atomic environment representations, outperforming existing models with significantly less training data.

Findings

Achieves state-of-the-art accuracy on diverse molecules and materials.

Requires up to three orders of magnitude less training data.

Enables high-fidelity molecular dynamics simulations.

Abstract

This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations for molecular dynamics simulations. While most contemporary symmetry-aware models use invariant convolutions and only act on scalars, NequIP employs E(3)-equivariant convolutions for interactions of geometric tensors, resulting in a more information-rich and faithful representation of atomic environments. The method achieves state-of-the-art accuracy on a challenging and diverse set of molecules and materials while exhibiting remarkable data efficiency. NequIP outperforms existing models with up to three orders of magnitude fewer training data, challenging the widely held belief that deep neural networks require massive training sets. The high data efficiency of the method allows for the construction of accurate potentials using high-order quantum chemical level of theory as reference and enables high-fidelity molecular dynamics simulations over long time scales.