Deep Kuratowski Embedding Neural Networks for Wasserstein Metric Learning

Recent studies revealed the mathematical connection between deep neural networks (DNNs) and dynamic systems. However, the specific dynamics that DNNs, especially deep residual networks (ResNets), tend to learn during training remain insufficiently characterized. To this end, we model the forward propagation of deep residual networks using continuity equations, in which the measure is conserved and infinite curves in the measure space connect the input distribution to the output one of a ResNet. We find ResNets with $L_2$ regularization attempt to learn the geodesic curve in the Wasserstein space, induced by the optimal transport map. Compared with plain networks, ResNets can better approximate the geodesic curve, which explains why ResNets can be optimized and generalize better. Numerical experiments show that the data tracks of a ResNet tend to be line-shaped in terms of the line-shape score, and the map learned by a ResNet is closer to the optimal transport map in terms of the optimal transport score. In a word, we conclude that ResNets learn the geodesic curve in the Wasserstein space and discretely engineer the data transformation in high-dimensional spaces.

We introduce LOT Wassmap, a computationally feasible algorithm to uncover low-dimensional structures in the Wasserstein space. The algorithm is motivated by the observation that many datasets are naturally interpreted as probability measures rather than points in $\mathbb{R}^n$, and that finding low-dimensional descriptions of such datasets requires manifold learning algorithms in the Wasserstein space. Most available algorithms are based on computing the pairwise Wasserstein distance matrix, which can be computationally challenging for large datasets in high dimensions. Our algorithm leverages approximation schemes such as Sinkhorn distances and linearized optimal transport to speed-up computations, and in particular, avoids computing a pairwise distance matrix. We provide guarantees on the embedding quality under such approximations, including when explicit descriptions of the probability measures are not available and one must deal with finite samples instead. Experiments demonstrate that LOT Wassmap attains correct embeddings and that the quality improves with increased sample size. We also show how LOT Wassmap significantly reduces the computational cost when compared to algorithms that depend on pairwise distance computations.

The Gromov--Wasserstein (GW) distance provides a framework for comparing metric measure spaces, regardless of their underlying structure or geometry. For network-based data, it enables direct comparisons of graphs with different numbers of nodes, without requiring an embedding or other abstraction. Furthermore, through a variant of GW known as fused Gromov--Wasserstein (fGW), it is also possible to incorporate node features in addition to graph structure. In this work, we implement $k$-nearest neighbors ($k$-NN) classification using the GW and fGW distances. We prove the universal consistency of the GW-$k$-NN classifier on the space of equivalence classes of metric measure spaces with finite support and uniform probability measure. By viewing graphs as finitely supported metric measure spaces equipped with the pairwise distance metric and a uniform probability measure on the nodes, we obtain universal consistency of GW-$k$-NN for the space of graphs. Likewise for fGW-$k$-NN, we prove universal consistency on the space of weak isomorphism classes of structured objects consisting of metric measure spaces with finite support and uniform probability measure and feature maps into Euclidean space, thus establishing universal consistency on the space of node-attributed graphs. Our numerical experiments show that GW-$k$-NN and fGW-$k$-NN consistently perform well across multiple graph datasets, suggesting that metric classifiers such as $k$-NN work well in the GW framework.