arXiv:2605.14981cs.LG2026-05

提出新方法高效计算图结构相似性,避免传统方法的复杂优化。

Distance-Matrix Wasserstein Statistics for Scalable Gromov--Wasserstein Learning

  • 通过采样点对距离矩阵并比较其分布来替代全局对齐
  • 理论证明该方法是原始方法的下界且随采样密度收敛
  • 适用于大规模图分类与结构对比,结果可解释

Gromov--Wasserstein(GW)距离通过内部距离比较图、形状和点云,无需共用坐标系。这种不变性虽强大,但离散GW是非凸二次最优传输问题,难以规模化估计。我们提出距离矩阵沃尔什斯特(DMW),一种比较随机有限距离矩阵分布的层次化沃尔什斯特统计量。不需全局点级对齐,而是从每个空间采样 $n$ 个点,记录其成对距离,并运输所得矩阵分布。我们证明了DMW是GW的松弛和下界,并建立了反向近似不等式:GW与DMW之间的差距由每组原始测度用 $n$ 个样本近似时的沃尔什斯特误差控制。因此,当采样子空间趋于稠密时,总体DMW收敛到GW。我们还给出了有限样本界,包括依赖数据流形而非环境矩阵维度 $inom n2$ 的内在维数率。为实现可扩展计算,引入切片和多尺度DMW;当 $p=1$ 时,切片多尺度差异产生正定指数核。在合成度量空间、可扩展性基准、图分类及两样本检验上的实验验证了理论,并展示了结构比较的可解释性代理。

原文摘要 · Abstract (English)

Gromov--Wasserstein (GW) distances compare graphs, shapes, and point clouds through internal distances, without requiring a common coordinate system. This invariance is powerful, but discrete GW is a nonconvex quadratic optimal transport problem and is difficult to estimate at scale. We propose \emph{Distance-Matrix Wasserstein} (DMW), a hierarchy of Wasserstein statistics comparing laws of random finite distance matrices. Rather than optimizing a global point-level alignment, DMW samples $n$ points from each space, records their pairwise distances, and transports the resulting matrix laws. We prove that DMW is a relaxation and lower bound of GW, and establish a reverse approximation inequality: the GW--DMW gap is controlled by the Wasserstein error of approximating each original measure with $n$ samples. Hence population DMW converges to GW as sampled subspaces become dense. We further give finite-sample bounds, including intrinsic-dimensional rates that depend on the data manifold rather than the ambient matrix dimension $\binom n2$. For scalable computation, we introduce sliced and multi-scale DMW; for $p=1$, the sliced multi-scale dissimilarity yields positive-definite exponential kernels. Experiments on synthetic metric spaces, scalability benchmarks, graph classification, and two-sample testing validate the theory and demonstrate an interpretable GW-style proxy for structural comparison.

图学习最优传输结构比较

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