most citedPeering inside the black box: Learning the relevance of many-body functions in Neural Network potentials

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physics.chem-ph2024

Analyzing Atomic Interactions in Molecules as Learned by Neural Networks

Malte Esders, Thomas Schnake, Jonas Lederer +4

While machine learning (ML) models have been able to achieve unprecedented accuracies across various prediction tasks in quantum chemistry, it is now apparent that accuracy on a te…