Latent Diffusion-Based 3D Molecular Recovery from Vibrational Spectra
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. Recent advances in diffusion models have greatly enhanced the ability to generate molecular structures in 3D space. Yet, no existing model has explored the distribution of 3D molecular geometries corresponding to a single IR spectrum. In...
| Authors | Wenjin Wu, Aleš Leonardis, Linjiang Chen et al. |
|---|---|
| Primary category | cs.LG |
| Published | 6 March 2026 |
| Last updated at source | 6 March 2026 |
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