INN-FF: A Scalable and Efficient Machine Learning Potential for Molecular Dynamics

TL;DR

INN-FF introduces a scalable neural network framework that efficiently models molecular interactions with high accuracy using limited data, significantly reducing training costs and outperforming existing methods.

Contribution

The paper presents INN-FF, a novel approach combining interpolation theory and tensor decomposition with neural networks for efficient molecular dynamics potentials.

Findings

INN-FF achieves comparable or better accuracy than traditional models.

It requires significantly fewer trainable parameters.

It outperforms state-of-the-art methods on benchmark datasets.

Abstract

The ability to accurately model interatomic interactions in large-scale systems is fundamental to understanding a wide range of physical and chemical phenomena, from drug-protein binding to the behavior of next-generation materials. While machine learning interatomic potentials (MLIPs) have made it possible to achieve ab initio-level accuracy at significantly reduced computational cost, they still require very large training datasets and incur substantial training time and expense. In this work, we propose the Interpolating Neural Network Force Field (INN-FF), a novel framework that merges interpolation theory and tensor decomposition with neural network architectures to efficiently construct molecular dynamics potentials from limited quantum mechanical data. Interpolating Neural Networks (INNs) achieve comparable or better accuracy than traditional multilayer perceptrons (MLPs) while requiring orders of magnitude fewer trainable parameters. On benchmark datasets such as liquid water and rMD17, INN-FF not only matches but often surpasses state-of-the-art accuracy by an order of magnitude, while achieving significantly lower error when trained on smaller datasets. These results suggest that INN-FF offers a promising path toward building efficient and scalable machine-learned force fields.