AI RESEARCH
Latent Diffusion-Based 3D Molecular Recovery from Vibrational Spectra
arXiv CS.LG
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ArXi:2603.06113v1 Announce Type: new Infrared (IR) spectroscopy, a type of vibrational spectroscopy, is widely used for molecular structure determination and provides critical structural information for chemists. However, existing approaches for recovering molecular structures from IR spectra typically rely on one-dimensional SMILES strings or two-dimensional molecular graphs, which fail to capture the intricate relationship between spectral features and three-dimensional molecular geometry.