MAST: Motif-Augmented Diffusion with Search Tree for Spectroscopic Molecular Structure Elucidation

arXiv:2610.12067v1 Announce Type: cross Abstract: Elucidating molecular structures from spectra is a foundational problem in chemical and materials characterization, yet remains challenging due to spectral ambiguity and the vast molecular space. Although recent diffusion-based generators show strong promise for spectra-conditioned elucidation, existing methods struggle to learn robust spectra-structure relationships from limited paired data when relying solely on global spectral representation. Moreover, the repeated full sampling inference strategy incurs substantial computation overhead. To

This content is for informational purposes only and is not professional advice. Specifications, prices, plan tiers, and features change frequently and may differ from what is shown here; verify current details on the manufacturer's or company's official page before purchasing. Ratings are based on analysis of published documentation, not independent lab testing.