2 papers
astro-ph.GA2026
A machine-learning-driven dataset of 144,111 polycyclic aromatic hydrocarbon infrared spectra for interpreting aromatic infrared bands
Xinghong Mai, Zu-Jia Lu, Zhao Wang
The interpretation of interstellar aromatic infrared bands (AIBs) relies on reference spectral libraries, but the chemical space covered by existing databases remains incomplete re…
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…