A tiny neural network using simple distance-based fingerprints matches the accuracy of million-parameter neural network potentials for small molecules, while evaluating faster and extrapolating more safely.
a ser, S.; Vazquez-Salazar, L. I.; Meuwly, M.; T \
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The Bigger the Better? Accurate Molecular Potential Energy Surfaces from Minimalist Neural Networks
A tiny neural network using simple distance-based fingerprints matches the accuracy of million-parameter neural network potentials for small molecules, while evaluating faster and extrapolating more safely.