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This work considers the problem of computing distances between structured objects such as undirected graphs, seen as probability distributions in a specific metric space. We consider a new transportation distance (i.e. that minimizes a…

Machine Learning · Statistics 2019-05-14 Titouan Vayer , Laetitia Chapel , Rémi Flamary , Romain Tavenard , Nicolas Courty

In this paper we introduce a notion of the Gromov-Hausdorff distance with boundary, denoted by $d_{GHB}$, to construct a framework of convergence of noncomplete metric spaces. We show that a class of bounded $A$-uniform spaces with diameter…

Metric Geometry · Mathematics 2021-08-10 Hyogo Shibahara

Hyperbolic neural networks have been popular in the recent past due to their ability to represent hierarchical data sets effectively and efficiently. The challenge in developing these networks lies in the nonlinearity of the embedding space…

Machine Learning · Computer Science 2021-12-08 Xiran Fan , Chun-Hao Yang , Baba C. Vemuri

Hyperbolic space is a geometry that is known to be well-suited for representation learning of data with an underlying hierarchical structure. In this paper, we present a novel hyperbolic distribution called \textit{pseudo-hyperbolic…

Machine Learning · Statistics 2019-05-13 Yoshihiro Nagano , Shoichiro Yamaguchi , Yasuhiro Fujita , Masanori Koyama

Distance measures between graphs are important primitives for a variety of learning tasks. In this work, we describe an unsupervised, optimal transport based approach to define a distance between graphs. Our idea is to derive…

Computational Engineering, Finance, and Science · Computer Science 2024-04-11 Michael Scholkemper , Damin Kühn , Gerion Nabbefeld , Simon Musall , Björn Kampa , Michael T. Schaub

Hyperbolic spaces have recently gained momentum in the context of machine learning due to their high capacity and tree-likeliness properties. However, the representational power of hyperbolic geometry is not yet on par with Euclidean…

Machine Learning · Computer Science 2018-06-29 Octavian-Eugen Ganea , Gary Bécigneul , Thomas Hofmann

We introduce a general framework for analyzing data modeled as parameterized families of networks. Building on a Gromov-Wasserstein variant of optimal transport, we define a family of parameterized Gromov-Wasserstein distances for comparing…

Machine Learning · Statistics 2025-09-29 Mario Gómez , Guanqun Ma , Tom Needham , Bei Wang

Dictionary learning is a powerful tool for creating interpretable representations. When applied to functional magnetic resonance imaging (fMRI) data, the resulting patterns of brain activity can be used for various downstream tasks, such as…

Machine Learning · Computer Science 2026-05-21 Sonia Mazelet , Rémi Flamary , Bertrand Thirion

Recently, hyperbolic space has risen as a promising alternative for semi-supervised graph representation learning. Many efforts have been made to design hyperbolic versions of neural network operations. However, the inspiring geometric…

Machine Learning · Computer Science 2022-01-24 Jiahong Liu , Menglin Yang , Min Zhou , Shanshan Feng , Philippe Fournier-Viger

The Gromov-Wasserstein (GW) distance has gained increasing interest in the machine learning community in recent years, as it allows for the comparison of measures in different metric spaces. To overcome the limitations imposed by the equal…

Machine Learning · Computer Science 2025-03-28 Yikun Bai , Rocio Diaz Martin , Abihith Kothapalli , Hengrong Du , Xinran Liu , Soheil Kolouri

Optimal transport theory has recently found many applications in machine learning thanks to its capacity for comparing various machine learning objects considered as distributions. The Kantorovitch formulation, leading to the Wasserstein…

Machine Learning · Statistics 2018-11-08 Titouan Vayer , Laetita Chapel , Rémi Flamary , Romain Tavenard , Nicolas Courty

We introduce hydra (hyperbolic distance recovery and approximation), a new method for embedding network- or distance-based data into hyperbolic space. We show mathematically that hydra satisfies a certain optimality guarantee: It minimizes…

Computation · Statistics 2019-09-04 Martin Keller-Ressel , Stephanie Nargang

An increasing number of machine learning tasks deal with learning representations from set-structured data. Solutions to these problems involve the composition of permutation-equivariant modules (e.g., self-attention, or individual…

Machine Learning · Computer Science 2021-03-09 Navid Naderializadeh , Soheil Kolouri , Joseph F. Comer , Reed W. Andrews , Heiko Hoffmann

Unsupervised learning aims to capture the underlying structure of potentially large and high-dimensional datasets. Traditionally, this involves using dimensionality reduction (DR) methods to project data onto lower-dimensional spaces or…

Machine Learning · Computer Science 2025-06-30 Hugues Van Assel , Cédric Vincent-Cuaz , Nicolas Courty , Rémi Flamary , Pascal Frossard , Titouan Vayer

We present a framework for embedding graph structured data into a vector space, taking into account node features and topology of a graph into the optimal transport (OT) problem. Then we propose a novel distance between two graphs, named…

Machine Learning · Computer Science 2023-07-04 Dai Hai Nguyen , Koji Tsuda

In many real-world applications data come as discrete metric spaces sampled around 1-dimensional filamentary structures that can be seen as metric graphs. In this paper we address the metric reconstruction problem of such filamentary…

Computational Geometry · Computer Science 2013-05-07 Frédéric Chazal , Jian Sun

Learning embeddings of entities and relations existing in knowledge bases allows the discovery of hidden patterns in data. In this work, we examine the geometrical space's contribution to the task of knowledge base completion. We focus on…

Computation and Language · Computer Science 2019-08-20 Prodromos Kolyvakis , Alexandros Kalousis , Dimitris Kiritsis

Clustering is a fundamental unsupervised learning task for uncovering patterns in data. While Gaussian Blurring Mean Shift (GBMS) has proven effective for identifying arbitrarily shaped clusters in Euclidean space, it struggles with…

Machine Learning · Computer Science 2025-12-15 Arghya Pratihar , Arnab Seal , Swagatam Das , Inesh Chattopadhyay

Embedding the data in hyperbolic spaces can preserve complex relationships in very few dimensions, thus enabling compact models and improving efficiency of machine learning (ML) algorithms. The underlying idea is that hyperbolic…

Machine Learning · Computer Science 2025-01-14 Vladimir Jaćimović

Interpreting molecular dynamics simulations usually involves automated classification of local atomic environments to identify regions of interest. Existing approaches are generally limited to a small number of reference structures and only…

Materials Science · Physics 2021-10-29 Sakura Kawano , Jeremy K. Mason