arXiv:2605.06466cs.LG2026-05

用多样性曲线量化图结构差异,可跨规模比较。

Diversity Curves for Graph Representation Learning

论文配图:Diversity Curves for Graph Representation Learning
图 1 · 摘自论文原文
  • 通过边收缩分层粗化,跟踪图的结构多样性变化。
  • 在不同规模图上实现可解释、高效且可比的表示。
  • 适合需要几何差异分析的生物、分子图研究者。

图级表征对于刻画图之间的结构差异至关重要,但具有不同基数的图(即使来自同一分布)比较仍具挑战性。无监督任务尤其需要可解释、可扩展且对规模敏感的图表示。本文通过追踪图在粗化层级下的结构多样性,构建了名为多样性曲线的图嵌入。该方法利用一种新颖的等距不变量——图的扩散范围,天然适配编码图的度量多样性和几何特征。通过边收缩粗化策略,我们证明其提升了表达能力,使图表示优于仅依赖结构描述符的方法。实验表明,多样性曲线在多个任务中表现优异:(i) 对不同规模的模拟图进行聚类与可视化;(ii) 区分单细胞图的几何特性;(iii) 比较分子图数据集的结构;(iv) 揭示几何形状特征。

原文摘要 · Abstract (English)

Graph-level representations are crucial tools for characterising structural differences between graphs. However, comparing graphs with different cardinalities, even when sampled from the same underlying distribution, remains challenging. Unsupervised tasks in particular require interpretable, scalable, and reliable size-aware graph representations. Our work addresses these issues by tracking the structural diversity of a graph across coarsening levels. The resulting graph embeddings, which we denote diversity curves, are interpretable by construction, efficient, and directly comparable across coarsening hierarchies. Specifically, we track the spread of graphs, a novel isometry invariant that is inherently well-suited for encoding the metric diversity and geometry of graphs. We utilise edge contraction coarsening and prove that this improves expressivity, thus leading to more powerful graph-level representations than structural descriptors alone. Demonstrating their utility over a range of baseline methods in practice, we use diversity curves to (i) cluster and visualise simulated graphs across varying sizes, (ii) distinguish the geometry of single-cell graphs, (iii) compare the structure of molecular graph datasets, and (iv) characterise geometric shapes.

图表示多样性分析几何特征

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