The Bigger the Better? Accurate Molecular Potential Energy Surfaces from Minimalist Neural Networks

• URL: http://arxiv.org/abs/2411.18121v1
• Date: Wed, 27 Nov 2024 08:01:21 GMT
• Title: The Bigger the Better? Accurate Molecular Potential Energy Surfaces from Minimalist Neural Networks
• Authors: Silvan Käser, Debasish Koner, Markus Meuwly,
• Abstract summary: KerNN is a combined kernel/neural network-based approach to represent molecular PESs. Compared to state-of-the-art neural network PESs the number of learnable parameters of KerNN is significantly reduced. KerNN shows excellent performance on test set statistics and observables including vibrational bands computed from classical and quantum simulations.
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• Abstract: Atomistic simulations are a powerful tool for studying the dynamics of molecules, proteins, and materials on wide time and length scales. Their reliability and predictiveness, however, depend directly on the accuracy of the underlying potential energy surface (PES). Guided by the principle of parsimony this work introduces KerNN, a combined kernel/neural network-based approach to represent molecular PESs. Compared to state-of-the-art neural network PESs the number of learnable parameters of KerNN is significantly reduced. This speeds up training and evaluation times by several orders of magnitude while retaining high prediction accuracy. Importantly, using kernels as the features also improves the extrapolation capabilities of KerNN far beyond the coverage provided by the training data which solves a general problem of NN-based PESs. KerNN applied to spectroscopy and reaction dynamics shows excellent performance on test set statistics and observables including vibrational bands computed from classical and quantum simulations.

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