用红外光谱生成分子三维结构，突破传统二维表示局限。
Latent Diffusion-Based 3D Molecular Recovery from Vibrational Spectra
- 将红外光谱信息融入分子图的节点与边表示，实现三维结构生成。
- 能从单一光谱恢复出对应分子几何分布，符合化学常识。
- 关注功能团区域，可解释性强，适合化学结构推断任务。
红外（IR）光谱是振动光谱的一种，广泛用于分子结构解析，为化学家提供关键结构信息。然而，现有从红外光谱恢复分子结构的方法通常依赖一维SMILES字符串或二维分子图，难以捕捉光谱特征与三维分子构型之间的复杂关系。扩散模型的最新进展显著提升了在三维空间生成分子结构的能力。然而，尚无模型探索单个红外光谱对应的三维分子构型分布。本文提出IR-GeoDiff，一种基于潜在扩散的模型，通过将光谱信息融合到分子结构的节点和边表示中，实现从红外光谱恢复三维分子几何结构。我们从光谱和结构两个角度评估该模型，证明其能够恢复给定红外光谱对应的分子分布。此外，基于注意力的分析表明，模型能聚焦于红外光谱中的特征官能团区域，定性上与常规化学解析实践一致。
原文摘要 · Abstract (English)
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 this work, we introduce IR-GeoDiff, a latent diffusion model that recovers 3D molecular geometries from IR spectra by integrating spectral information into both node and edge representations of molecular structures. We evaluate IR-GeoDiff from both spectral and structural perspectives, demonstrating its ability to recover the molecular distribution corresponding to a given IR spectrum. Furthermore, an attention-based analysis reveals that the model is able to focus on characteristic functional group regions in IR spectra, qualitatively consistent with common chemical interpretation practices.
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