Gromov-Wasserstein Barycenter Surrogates: Statistical Methodology, Distributional Limits and Applications

Abstract

We introduce statistical theory for the matching of finitely many objects, represented as metric measure spaces (mm-spaces). The approach is based on the second lower bound (SLB) of the Gromov-Wasserstein distance and thus is able to identify deviations in the distributions of the (pairwise) distances within each mm-space. We introduce a surrogate of the SLB barycenter which can be easily computed and expressed explicitly in terms of the distance distributions of each object. When comparing $m$ mm-spaces for $n$ randomly drawn samples in each space, the resulting statistic then can be calculated efficiently in $O(m \cdot n^2 \log(n))$ basic operations. We derive the asymptotic distribution and finite-sample bounds of the proposed test statistic, which serves as a basis for a variety of tools for statistical inference, specifically an asymptotic test for pose-invariant object discrimination and a classification method (based on the SLB barycenter) with controlled error rates. These methods are investigated in simulations and applied to the structural comparison of protein domains.