Facundo Mémoli

Samantha Chen, Sunhyuk Lim, Facundo Mémoli et al.

In this paper, we present a novel interpretation of the so-called Weisfeiler-Lehman (WL) distance, introduced by Chen et al. (2022), using concepts from stochastic processes. The WL distance aims at comparing graphs with node features, has the same discriminative power as the classic Weisfeiler-Lehman graph isomorphism test and has deep connections to the Gromov-Wasserstein distance. This new interpretation connects the WL distance to the literature on distances for stochastic processes, which also makes the interpretation of the distance more accessible and intuitive. We further explore the connections between the WL distance and certain Message Passing Neural Networks, and discuss the implications of the WL distance for understanding the Lipschitz property and the universal approximation results for these networks.

Martin Bauer, Facundo Mémoli, Tom Needham et al.

The Gromov-Wasserstein (GW) distance is a powerful tool for comparing metric measure spaces which has found broad applications in data science and machine learning. Driven by the need to analyze datasets whose objects have increasingly complex structure (such as node and edge-attributed graphs), several variants of GW distance have been introduced in the recent literature. With a view toward establishing a general framework for the theory of GW-like distances, this paper considers a vast generalization of the notion of a metric measure space: for an arbitrary metric space $Z$, we define a $Z$-network to be a measure space endowed with a kernel valued in $Z$. We introduce a method for comparing $Z$-networks by defining a generalization of GW distance, which we refer to as $Z$-Gromov-Wasserstein ($Z$-GW) distance. This construction subsumes many previously known metrics and offers a unified approach to understanding their shared properties. This paper demonstrates that the $Z$-GW distance defines a metric on the space of $Z$-networks which retains desirable properties of $Z$, such as separability, completeness, and geodesicity. Many of these properties were unknown for existing variants of GW distance that fall under our framework. Our focus is on foundational theory, but our results also include computable lower bounds and approximations of the distance which will be useful for practical applications.

Facundo Mémoli, Brantley Vose, Robert C. Williamson

We introduce a notion of distance between supervised learning problems, which we call the Risk distance. This distance, inspired by optimal transport, facilitates stability results; one can quantify how seriously issues like sampling bias, noise, limited data, and approximations might change a given problem by bounding how much these modifications can move the problem under the Risk distance. With the distance established, we explore the geometry of the resulting space of supervised learning problems, providing explicit geodesics and proving that the set of classification problems is dense in a larger class of problems. We also provide two variants of the Risk distance: one that incorporates specified weights on a problem's predictors, and one that is more sensitive to the contours of a problem's risk landscape.

Samantha Chen, Sunhyuk Lim, Facundo Mémoli et al.

The Weisfeiler-Lehman (WL) test is a classical procedure for graph isomorphism testing. The WL test has also been widely used both for designing graph kernels and for analyzing graph neural networks. In this paper, we propose the Weisfeiler-Lehman (WL) distance, a notion of distance between labeled measure Markov chains (LMMCs), of which labeled graphs are special cases. The WL distance is polynomial time computable and is also compatible with the WL test in the sense that the former is positive if and only if the WL test can distinguish the two involved graphs. The WL distance captures and compares subtle structures of the underlying LMMCs and, as a consequence of this, it is more discriminating than the distance between graphs used for defining the state-of-the-art Wasserstein Weisfeiler-Lehman graph kernel. Inspired by the structure of the WL distance we identify a neural network architecture on LMMCs which turns out to be universal w.r.t. continuous functions defined on the space of all LMMCs (which includes all graphs) endowed with the WL distance. Finally, the WL distance turns out to be stable w.r.t. a natural variant of the Gromov-Wasserstein (GW) distance for comparing metric Markov chains that we identify. Hence, the WL distance can also be construed as a polynomial time lower bound for the GW distance which is in general NP-hard to compute.

Gunnar Carlsson, Facundo Mémoli, Santiago Segarra

We provide a complete taxonomic characterization of robust hierarchical clustering methods for directed networks following an axiomatic approach. We begin by introducing three practical properties associated with the notion of robustness in hierarchical clustering: linear scale preservation, stability, and excisiveness. Linear scale preservation enforces imperviousness to change in units of measure whereas stability ensures that a bounded perturbation in the input network entails a bounded perturbation in the clustering output. Excisiveness refers to the local consistency of the clustering outcome. Algorithmically, excisiveness implies that we can reduce computational complexity by only clustering a subset of our data while theoretically guaranteeing that the same hierarchical outcome would be observed when clustering the whole dataset. In parallel to these three properties, we introduce the concept of representability, a generative model for describing clustering methods through the specification of their action on a collection of networks. Our main result is to leverage this generative model to give a precise characterization of all robust -- i.e., excisive, linear scale preserving, and stable -- hierarchical clustering methods for directed networks. We also address the implementation of our methods and describe an application to real data.

Kun Jin, Facundo Mémoli, Zhengchao Wan

We introduce the Gaussian transform (GT), an optimal transport inspired iterative method for denoising and enhancing latent structures in datasets. Under the hood, GT generates a new distance function (GT distance) on a given dataset by computing the $\ell^2$-Wasserstein distance between certain Gaussian density estimates obtained by localizing the dataset to individual points. Our contribution is twofold: (1) theoretically, we establish firstly that GT is stable under perturbations and secondly that in the continuous case, each point possesses an asymptotically ellipsoidal neighborhood with respect to the GT distance; (2) computationally, we accelerate GT both by identifying a strategy for reducing the number of matrix square root computations inherent to the $\ell^2$-Wasserstein distance between Gaussian measures, and by avoiding redundant computations of GT distances between points via enhanced neighborhood mechanisms. We also observe that GT is both a generalization and a strengthening of the mean shift (MS) method, and it is also a computationally efficient specialization of the recently proposed Wasserstein Transform (WT) method. We perform extensive experimentation comparing their performance in different scenarios.

Facundo Mémoli, Guilherme Vituri F. Pinto

Motivated by the concept of network motifs we construct certain clustering methods (functors) which are parametrized by a given collection of motifs (or representers).

Facundo Mémoli, Zane Smith, Zhengchao Wan

We introduce the Wasserstein transform, a method for enhancing and denoising datasets defined on general metric spaces. The construction draws inspiration from Optimal Transportation ideas. We establish precise connections with the mean shift family of algorithms and establish the stability of both our method and mean shift under data perturbation.

Gunnar Carlsson, Facundo Mémoli, Alejandro Ribeiro et al.

We introduce two practical properties of hierarchical clustering methods for (possibly asymmetric) network data: excisiveness and linear scale preservation. The latter enforces imperviousness to change in units of measure whereas the former ensures local consistency of the clustering outcome. Algorithmically, excisiveness implies that we can reduce computational complexity by only clustering a data subset of interest while theoretically guaranteeing that the same hierarchical outcome would be observed when clustering the whole dataset. Moreover, we introduce the concept of representability, i.e. a generative model for describing clustering methods through the specification of their action on a collection of networks. We further show that, within a rich set of admissible methods, requiring representability is equivalent to requiring both excisiveness and linear scale preservation. Leveraging this equivalence, we show that all excisive and linear scale preserving methods can be factored into two steps: a transformation of the weights in the input network followed by the application of a canonical clustering method. Furthermore, their factorization can be used to show stability of excisive and linear scale preserving methods in the sense that a bounded perturbation in the input network entails a bounded perturbation in the clustering output.

Gunnar Carlsson, Facundo Mémoli, Alejandro Ribeiro et al.

This paper characterizes hierarchical clustering methods that abide by two previously introduced axioms -- thus, denominated admissible methods -- and proposes tractable algorithms for their implementation. We leverage the fact that, for asymmetric networks, every admissible method must be contained between reciprocal and nonreciprocal clustering, and describe three families of intermediate methods. Grafting methods exchange branches between dendrograms generated by different admissible methods. The convex combination family combines admissible methods through a convex operation in the space of dendrograms, and thirdly, the semi-reciprocal family clusters nodes that are related by strong cyclic influences in the network. Algorithms for the computation of hierarchical clusters generated by reciprocal and nonreciprocal clustering as well as the grafting, convex combination, and semi-reciprocal families are derived using matrix operations in a dioid algebra. Finally, the introduced clustering methods and algorithms are exemplified through their application to a network describing the interrelation between sectors of the United States (U.S.) economy.

Gunnar Carlsson, Facundo Mémoli, Alejandro Ribeiro et al.

This paper considers networks where relationships between nodes are represented by directed dissimilarities. The goal is to study methods that, based on the dissimilarity structure, output hierarchical clusters, i.e., a family of nested partitions indexed by a connectivity parameter. Our construction of hierarchical clustering methods is built around the concept of admissible methods, which are those that abide by the axioms of value - nodes in a network with two nodes are clustered together at the maximum of the two dissimilarities between them - and transformation - when dissimilarities are reduced, the network may become more clustered but not less. Two particular methods, termed reciprocal and nonreciprocal clustering, are shown to provide upper and lower bounds in the space of admissible methods. Furthermore, alternative clustering methodologies and axioms are considered. In particular, modifying the axiom of value such that clustering in two-node networks occurs at the minimum of the two dissimilarities entails the existence of a unique admissible clustering method.

Diego Hernán Díaz Martínez, Facundo Mémoli, Washington Mio

We introduce the notion of multiscale covariance tensor fields (CTF) associated with Euclidean random variables as a gateway to the shape of their distributions. Multiscale CTFs quantify variation of the data about every point in the data landscape at all spatial scales, unlike the usual covariance tensor that only quantifies global variation about the mean. Empirical forms of localized covariance previously have been used in data analysis and visualization, but we develop a framework for the systematic treatment of theoretical questions and computational models based on localized covariance. We prove strong stability theorems with respect to the Wasserstein distance between probability measures, obtain consistency results, as well as estimates for the rate of convergence of empirical CTFs. These results ensure that CTFs are robust to sampling, noise and outliers. We provide numerous illustrations of how CTFs let us extract shape from data and also apply CTFs to manifold clustering, the problem of categorizing data points according to their noisy membership in a collection of possibly intersecting, smooth submanifolds of Euclidean space. We prove that the proposed manifold clustering method is stable and carry out several experiments to validate the method.

Gunnar Carlsson, Facundo Mémoli, Alejandro Ribeiro et al.

This paper introduces hierarchical quasi-clustering methods, a generalization of hierarchical clustering for asymmetric networks where the output structure preserves the asymmetry of the input data. We show that this output structure is equivalent to a finite quasi-ultrametric space and study admissibility with respect to two desirable properties. We prove that a modified version of single linkage is the only admissible quasi-clustering method. Moreover, we show stability of the proposed method and we establish invariance properties fulfilled by it. Algorithms are further developed and the value of quasi-clustering analysis is illustrated with a study of internal migration within United States.

Gunnar Carlsson, Facundo Mémoli, Alejandro Ribeiro et al.

This paper considers networks where relationships between nodes are represented by directed dissimilarities. The goal is to study methods for the determination of hierarchical clusters, i.e., a family of nested partitions indexed by a connectivity parameter, induced by the given dissimilarity structures. Our construction of hierarchical clustering methods is based on defining admissible methods to be those methods that abide by the axioms of value - nodes in a network with two nodes are clustered together at the maximum of the two dissimilarities between them - and transformation - when dissimilarities are reduced, the network may become more clustered but not less. Several admissible methods are constructed and two particular methods, termed reciprocal and nonreciprocal clustering, are shown to provide upper and lower bounds in the space of admissible methods. Alternative clustering methodologies and axioms are further considered. Allowing the outcome of hierarchical clustering to be asymmetric, so that it matches the asymmetry of the original data, leads to the inception of quasi-clustering methods. The existence of a unique quasi-clustering method is shown. Allowing clustering in a two-node network to proceed at the minimum of the two dissimilarities generates an alternative axiomatic construction. There is a unique clustering method in this case too. The paper also develops algorithms for the computation of hierarchical clusters using matrix powers on a min-max dioid algebra and studies the stability of the methods proposed. We proved that most of the methods introduced in this paper are such that similar networks yield similar hierarchical clustering results. Algorithms are exemplified through their application to networks describing internal migration within states of the United States (U.S.) and the interrelation between sectors of the U.S. economy.