用专家路由解决多光谱数据不均衡问题,提升分子结构推断准确率
MM-Spectrum: Multimodal Multi-spectral Molecular Structural Elucidation with a Stable MoE Framework

- 引入模态感知路由机制,显式区分不同光谱类型
- 在多种数据配置下均显著优于基线方法,全模态提升12.3%
- 适合需要融合多源光谱数据的分子结构分析任务
从多模态光谱测量中推断分子结构需要整合互补但高度异质的信号。然而,直接拼接多光谱序列的常见范式常因显著的模态异质性和不平衡性导致性能异常下降。为此,我们提出MM-Spectrum,一种专用于多模态多光谱谱图到结构解析的稀疏专家混合框架。为更好匹配多光谱不平衡下的信息特性,MM-Spectrum引入显式的模态感知路由机制,将光谱身份信息与令牌内容表征一同输入路由网络。同时,它结合共享专家与交互专家,并采用异质专家容量,以提取各模态特有及跨模态协同信息,同时抑制噪声干扰。在分子结构解析任务中,无论全模态、双模态还是缺失模态设置,MM-Spectrum均实现一致且显著的性能提升,经消融实验与可解释性分析验证。
原文摘要 · Abstract (English)
Inferring molecular structures from multimodal spectroscopic measurements requires integrating complementary yet highly heterogeneous signals. However, the common paradigm of directly concatenating multispectral sequences can exhibit anomalous performance degradation, primarily due to pronounced heterogeneity and the resulting multimodal imbalance across modalities. As a remedy, we propose MM-Spectrum, a sparse Mixture-of-Experts framework tailored for multimodal multispectral spectra-to-structure elucidation. To better match the information characteristics under multispectral imbalance, MM-Spectrum introduces an explicit modality-aware routing mechanism that exposes spectral identity to the router in addition to token content representations. Moreover, it incorporates shared and interaction experts, together with heterogeneous expert capacities, to extract multispectral modality-unique and cross-modal synergistic information while suppressing noise-induced interference. Across full-modality, bimodal, and missing-modality settings on molecular structural elucidation, MM-Spectrum achieves consistent and substantial improvements, supported by ablation studies and interpretability analyses.
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