arXiv:2501.16361cs.LGcs.AI2025-01被引 1

用文本与数值结合的图结构,让大模型和图神经网络协同发现新科学规律。

Large Language Models Meet Graph Neural Networks for Text-Numeric Graph Reasoning

  • 构建文本-数值图(TNG),融合语义信息与实验数据值
  • 在单细胞测序数据上实现疾病分类准确率显著提升
  • 适合生物医学研究者探索信号通路与关键基因

在真实科学发现中,人类常基于先验知识从大量噪声数据中筛选最有希望的假设。本文提出一种新型图结构——文本-数值图(TNG),其节点与边同时包含文本属性和数值信息。该结构可有效整合人类可理解的注释或先验知识与样本特异的数值观测值(如基因表达水平),共同决定图中实体与关联的重要性,适用于科学推理。我们进一步提出联合大语言模型(LLM)与图神经网络(GNN)的方法分析TNG,以实现图理解与推理。为验证有效性,我们基于不同疾病的单细胞RNA测序(scRNAseq)数据生成了文本-组学(numeric)信号图(TOSG),所有图具有相同实体与边,但数值随样本变化。实验表明,该联合模型在关键实体挖掘与信号通路识别任务中显著提升分类准确率与网络推断性能。结果证明TNG与联合LLM-GNN模型是推动科学发现的重要方法。

原文摘要 · Abstract (English)

In real-world scientific discovery, human beings always make use of the accumulated prior knowledge with imagination pick select one or a few most promising hypotheses from large and noisy data analysis results. In this study, we introduce a new type of graph structure, the text-numeric graph (TNG), which is defined as graph entities and associations have both text-attributed information and numeric information. The TNG is an ideal data structure model for novel scientific discovery via graph reasoning because it integrates human-understandable textual annotations or prior knowledge, with numeric values that represent the observed or activation levels of graph entities or associations in different samples. Together both the textual information and numeric values determine the importance of graph entities and associations in graph reasoning for novel scientific knowledge discovery. We further propose integrating large language models (LLMs) and graph neural networks (GNNs) to analyze the TNGs for graph understanding and reasoning. To demonstrate the utility, we generated the text-omic(numeric) signaling graphs (TOSG), as one type of TNGs, in which all graphs have the same entities, associations and annotations, but have sample-specific entity numeric (omic) values using single cell RNAseq (scRNAseq) datasets of different diseases. We proposed joint LLM-GNN models for key entity mining and signaling pathway mining on the TOSGs. The evaluation results showed the LLM-GNN and TNGs models significantly improve classification accuracy and network inference. In conclusion, the TNGs and joint LLM-GNN models are important approaches for scientific discovery.

图神经网络大模型生物信息学

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