2 papers
physics.chem-ph2025
A Universal Deep Learning Force Field for Molecular Dynamic Simulation and Vibrational Spectra Prediction
Shengjiao Ji, Yujin Zhang, Zihan Zou +4
Accurate and efficient simulation of infrared (IR) and Raman spectra is essential for molecular identification and structural analysis. Traditional quantum chemistry methods based…
cs.LG2025
SpectrumWorld: Artificial Intelligence Foundation for Spectroscopy
Zhuo Yang, Jiaqing Xie, Shuaike Shen +13
Deep learning holds immense promise for spectroscopy, yet research and evaluation in this emerging field often lack standardized formulations. To address this issue, we introduce S…