MAST: פיתוח ספקטרוסקופי עם עץ חיפוש לגילוי טופולוגיה מולקולרית

תקציר מקורי באנגליתarXiv: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 address these limitations, we propose \textbf{MAST}, a \textbf{M}otif-\textbf{A}ugmented diffusion framework with \textbf{S}earch \textbf{T}ree, for joint 2D-3D spectroscopic molecular structure eluci