FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials

Abstract

Neural network interatomic potentials (NNPs) have recently proven to be powerful tools to accurately model complex molecular systems while bypassing the high numerical cost of ab initio molecular dynamics simulations. In recent years, numerous advances in model architectures as well as the development of hybrid models combining machine-learning (ML) with more traditional, physically motivated, force-field interactions have considerably increased the design space of ML potentials. In this paper, we present FeNNol, a new library for building, training, and running force-field-enhanced neural network potentials. It provides a flexible and modular system for building hybrid models, allowing us to easily combine state-of-the-art embeddings with ML-parameterized physical interaction terms without the need for explicit programming. Furthermore, FeNNol leverages the automatic differentiation and just-in-time compilation features of the Jax Python library to enable fast evaluation of NNPs, shrinking the performance gap between ML potentials and standard force-fields. This is demonstrated with the popular ANI-2x model reaching simulation speeds nearly on par with the AMOEBA polarizable force-field on commodity GPUs (graphics processing units). We hope that FeNNol will facilitate the development and application of new hybrid NNP architectures for a wide range of molecular simulation problems.