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20102026
most citedDeep Ensembles vs. Committees for Uncertainty Estimation in Neural-Network Force Fields: Comparison and Application to Active Learning

56 citations · 339 across the 35 of their papers we have counts for

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astro-ph.IM2025

Computing Anharmonic Infrared Spectra of Polycyclic Aromatic Hydrocarbons Using Machine-Learning Molecular Dynamics

Xinghong Mai, Zhao Wang, Lijun Pan +4

We introduce a machine learning molecular dynamics (MLMD) approach to calculate the anharmonic infrared (IR) absorption spectra of polycyclic aromatic hydrocarbons (PAHs), key carr…