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.
Equivariant message passing for the prediction of tensorial properties and molecular spectra
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
physics.chem-ph 1years
2026 1verdicts
UNVERDICTED 1representative citing papers
citing papers explorer
-
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.