Atom-centered symmetry functions for constructing high-dimensional neural network potentials.

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Wavelet Scattering Regression of Quantum Chemical Energies (2016, background): “Such algorithms for potential energy surface fitting of one molecule or material have been developed for more than two decades, tracing back to [45] with further contributions in [32, 8, 7, 42, 5, 49].”
SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects (2021, background): “(18)) interaction blocks, respectively, which are described below.”
Machine Learning Force Fields: Construction, Validation, and Outlook (2016, background): “12,26 However, these were tailored for the purpose of mapping the total potential energy (a scalar quantity) for a given con ﬁ guration of atoms, unlike the vectorial force components as done here.”