English(EN) NMIRacle: Multi-modal Generative Molecular Elucidation from IR and NMR Spectra

AI模型NMIRacle破译光谱中的分子结构

作者 PulseAugur 编辑部 · [1 个来源] · 2026-07-14 04:00

研究人员开发了NMIRacle，一个新颖的AI框架，旨在从光谱数据中阐释分子结构。这个两阶段生成模型首先从片段表示重建分子，然后使用来自IR、1H-NMR和13C-NMR的光谱嵌入直接生成分子结构。NMIRacle在性能上优于现有方法，即使在分子复杂度增加的情况下也能准确预测分子。 AI

影响该模型可以通过自动化复杂的分子分析来加速药物发现和材料科学。

排序理由详细介绍用于分子结构阐释的新AI模型的学术论文。[lever_c_demoted from research: ic=1 ai=1.0]

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arXiv cs.LG TIER_1 English(EN) · Federico Ottomano, Yingzhen Li, Alex M. Ganose · 2026-07-14 04:00

NMIRacle：基于红外和核磁共振光谱的多模态生成分子阐释

arXiv:2512.19733v3 Announce Type: replace-cross Abstract: Molecular structure elucidation from spectroscopic data is a long-standing challenge in Chemistry, traditionally requiring expert interpretation. We introduce NMIRacle, a two-stage generative framework that builds upon rec…