融合物理化学信息构建统一文本图框架,实现可解释的光谱分析。
Towards a Unified Textual Graph Framework for Spectral Reasoning via Physical and Chemical Information Fusion
- 将光谱数据与化学结构转化为带文本属性的统一图结构。
- 在零样本和少样本下均表现稳健,支持上下文推理。
- 适合需要可解释性光谱分析的科研人员使用。
针对现有光谱分析方法依赖单模态数据、泛化能力弱、可解释性差的问题,我们提出一种新型多模态光谱分析框架,通过将先验知识图与大语言模型结合,显式连接物理光谱测量与化学结构语义。原始光谱被转换为带有文本属性的文本图(TAG),节点和边包含光谱特性与化学背景描述;再与功能基团、分子图等先验知识融合,形成包含‘提示节点’的任务图(Task Graph),支持大语言模型进行上下文推理。图神经网络进一步处理该结构以完成下游任务。该统一设计实现了模态无缝融合与自动特征解码,几乎无需人工标注。框架在节点级、边级、图级分类任务中均表现优异,在零样本与少样本设置下展现强泛化能力,验证了其在小数据学习与上下文推理中的有效性。本工作为大语言模型驱动的光谱分析建立了可扩展、可解释的基础,统一了物理与化学模态,适用于科学应用。
原文摘要 · Abstract (English)
Motivated by the limitations of current spectral analysis methods-such as reliance on single-modality data, limited generalizability, and poor interpretability-we propose a novel multi-modal spectral analysis framework that integrates prior knowledge graphs with Large Language Models. Our method explicitly bridges physical spectral measurements and chemical structural semantics by representing them in a unified Textual Graph format, enabling flexible, interpretable, and generalizable spectral understanding. Raw spectra are first transformed into TAGs, where nodes and edges are enriched with textual attributes describing both spectral properties and chemical context. These are then merged with relevant prior knowledge-including functional groups and molecular graphs-to form a Task Graph that incorporates "Prompt Nodes" supporting LLM-based contextual reasoning. A Graph Neural Network further processes this structure to complete downstream tasks. This unified design enables seamless multi-modal integration and automated feature decoding with minimal manual annotation. Our framework achieves consistently high performance across multiple spectral analysis tasks, including node-level, edge-level, and graph-level classification. It demonstrates robust generalization in both zero-shot and few-shot settings, highlighting its effectiveness in learning from limited data and supporting in-context reasoning. This work establishes a scalable and interpretable foundation for LLM-driven spectral analysis, unifying physical and chemical modalities for scientific applications.
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