A foundational deep learning force field for simulating IR and Raman spectra via molecular dynamics (opens in new tab)

Accurate and efficient simulation of infrared (IR) and Raman spectra is essential for molecular identification and structural analysis. Conventional harmonic approaches neglect anharmonicity and nuclear quantum effects, while ab initio molecular dynamics (AIMD) remains computationally expensive. Here, we integrate a deep equivariant tensor attention network (DetaNet) with molecular dynamics to enable fast and accurate spectral simulations. The model is trained on the QMe14S dataset, comprisin...