arXiv:2503.05560cs.LGcond-mat.soft2025-03

无监督几何深度学习框架GAUDI,能精准捕捉图结构的全局特征。

Global graph features unveiled by unsupervised geometric deep learning

  • 采用分层池化与跳跃连接的钟形架构,保留关键连接信息。
  • 相同系统状态生成的多组图,映射到连续潜空间中相近区域。
  • 适用于蛋白质结构、脑网络等复杂系统分析,适合跨领域研究者。

图结构为建模复杂系统提供了强大框架,但其结构可变性给分析与分类带来挑战。为此,我们提出GAUDI(Graph Autoencoder Uncovering Descriptive Information),一种新型无监督几何深度学习框架,旨在同时捕捉局部细节与全局结构。GAUDI采用创新的钟形架构,包含分层池化与上采样层,并通过跳跃连接关联,确保编码-解码过程中保持关键连通性信息。即使描述系统状态的底层参数相同或高度相似,导致图实例显著差异,GAUDI仍能将其映射至结构化且连续的潜空间中相邻区域,有效分离过程不变特征与随机噪声。我们在多个场景验证了GAUDI的通用性:小世界网络建模、超分辨显微镜下的蛋白质复合物表征、Vicsek模型中的集体运动分析,以及脑连接随年龄变化的识别。与现有方法对比显示,GAUDI在复杂图分析中表现更优,为跨学科科学领域中的涌现现象提供了新见解。

原文摘要 · Abstract (English)

Graphs provide a powerful framework for modeling complex systems, but their structural variability poses significant challenges for analysis and classification. To address these challenges, we introduce GAUDI (Graph Autoencoder Uncovering Descriptive Information), a novel unsupervised geometric deep learning framework designed to capture both local details and global structure. GAUDI employs an innovative hourglass architecture with hierarchical pooling and upsampling layers linked through skip connections, which preserve essential connectivity information throughout the encoding-decoding process. Even though identical or highly similar underlying parameters describing a system's state can lead to significant variability in graph realizations, GAUDI consistently maps them into nearby regions of a structured and continuous latent space, effectively disentangling invariant process-level features from stochastic noise. We demonstrate GAUDI's versatility across multiple applications, including small-world networks modeling, characterization of protein assemblies from super-resolution microscopy, analysis of collective motion in the Vicsek model, and identification of age-related changes in brain connectivity. Comparison with related approaches highlights GAUDI's superior performance in analyzing complex graphs, providing new insights into emergent phenomena across diverse scientific domains.

图神经网络无监督学习几何深度学习复杂系统

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