Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments

• URL: http://arxiv.org/abs/2109.09569v1
• Date: Mon, 20 Sep 2021 14:23:34 GMT
• Title: Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments
• Authors: Viktor Zaverkin and David Holzm\"uller and Ingo Steinwart and Johannes K\"astner
• Abstract summary: We present an improved NN architecture based on the previous GM-NN model. The improved methodology is a pre-requisite for training-heavy such as active learning or learning-on-the-fly.
• Score: 3.1829446824051195
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Artificial neural networks (NNs) are one of the most frequently used machine learning approaches to construct interatomic potentials and enable efficient large-scale atomistic simulations with almost ab initio accuracy. However, the simultaneous training of NNs on energies and forces, which are a prerequisite for, e.g., molecular dynamics simulations, can be demanding. In this work, we present an improved NN architecture based on the previous GM-NN model [V. Zaverkin and J. K\"astner, J. Chem. Theory Comput. 16, 5410-5421 (2020)], which shows an improved prediction accuracy and considerably reduced training times. Moreover, we extend the applicability of Gaussian moment-based interatomic potentials to periodic systems and demonstrate the overall excellent transferability and robustness of the respective models. The fast training by the improved methodology is a pre-requisite for training-heavy workflows such as active learning or learning-on-the-fly.

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