DenSNet learns the Hohenberg-Kohn map to electron density with equivariant networks and delta-learning, then maps density to energy, producing stable MD trajectories whose infrared spectra match experiment and DFT on ethanol, ethanethiol, resorcinol, and polythiophene oligomers.
Computing anharmonic infrared spectra of polycyclic aromatic hydrocarbons using machine-learning molecular dynamics, 2025
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Enhancing molecular dynamics with equivariant machine-learned densities
DenSNet learns the Hohenberg-Kohn map to electron density with equivariant networks and delta-learning, then maps density to energy, producing stable MD trajectories whose infrared spectra match experiment and DFT on ethanol, ethanethiol, resorcinol, and polythiophene oligomers.