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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

Generative Adversarial Networks (GANs) are one of the most practical methods for learning data distributions. A popular GAN formulation is based on the use of Wasserstein distance as a metric between probability distributions.…

Machine Learning · Computer Science 2018-05-23 Maziar Sanjabi , Jimmy Ba , Meisam Razaviyayn , Jason D. Lee

Gromov-Wasserstein (GW) transport is inherently invariant under isometric transformations of the data. Having this property in mind, we propose to estimate dynamical systems by transfer operators derived from GW transport plans, when merely…

Dynamical Systems · Mathematics 2023-03-15 Florian Beier

In this paper, we investigate the properties of the Sliced Wasserstein Distance (SW) when employed as an objective functional. The SW metric has gained significant interest in the optimal transport and machine learning literature, due to…

Machine Learning · Statistics 2025-08-21 Christophe Vauthier , Anna Korba , Quentin Mérigot

Despite superior performance in many situations, deep neural networks are often vulnerable to adversarial examples and distribution shifts, limiting model generalization ability in real-world applications. To alleviate these problems,…

Machine Learning · Computer Science 2023-02-14 Hoang Phan , Trung Le , Trung Phung , Tuan Anh Bui , Nhat Ho , Dinh Phung

Dimension reduction techniques typically seek an embedding of a high-dimensional point cloud into a low-dimensional Euclidean space which optimally preserves the geometry of the input data. Based on expert knowledge, one may instead wish to…

Optimization and Control · Mathematics 2025-02-28 Ranthony A. Clark , Tom Needham , Thomas Weighill

Sliced Wasserstein distances preserve properties of classic Wasserstein distances while being more scalable for computation and estimation in high dimensions. The goal of this work is to quantify this scalability from three key aspects: (i)…

Machine Learning · Statistics 2022-10-18 Sloan Nietert , Ritwik Sadhu , Ziv Goldfeld , Kengo Kato

Distributionally robust optimization has emerged as an attractive way to train robust machine learning models, capturing data uncertainty and distribution shifts. Recent statistical analyses have proved that generalization guarantees of…

Optimization and Control · Mathematics 2025-01-28 Tam Le , Jérôme Malick

The Gromov-Wasserstein distance is a notable extension of optimal transport. In contrast to the classic Wasserstein distance, it solves a quadratic assignment problem that minimizes the pair-wise distance distortion under the transportation…

Machine Learning · Computer Science 2024-04-16 Wei Zhang , Zihao Wang , Jie Fan , Hao Wu , Yong Zhang

We define a metric---the network Gromov-Wasserstein distance---on weighted, directed networks that is sensitive to the presence of outliers. In addition to proving its theoretical properties, we supply network invariants based on optimal…

Discrete Mathematics · Computer Science 2019-09-05 Samir Chowdhury , Facundo Mémoli

Graph coarsening is a technique for solving large-scale graph problems by working on a smaller version of the original graph, and possibly interpolating the results back to the original graph. It has a long history in scientific computing…

Machine Learning · Computer Science 2023-06-16 Yifan Chen , Rentian Yao , Yun Yang , Jie Chen

Domain shifts in the training data are common in practical applications of machine learning; they occur for instance when the data is coming from different sources. Ideally, a ML model should work well independently of these shifts, for…

Sliced-Wasserstein distance (SW) and its variant, Max Sliced-Wasserstein distance (Max-SW), have been used widely in the recent years due to their fast computation and scalability even when the probability measures lie in a very high…

Machine Learning · Statistics 2020-10-06 Khai Nguyen , Nhat Ho , Tung Pham , Hung Bui

This paper considers the problem of regression over distributions, which is becoming increasingly important in machine learning. Existing approaches often ignore the geometry of the probability space or are computationally expensive. To…

Machine Learning · Computer Science 2025-10-31 Maksim Maslov , Alexander Kugaevskikh , Matthew Ivanov

Optimal Transport (OT) metrics allow for defining discrepancies between two probability measures. Wasserstein distance is for longer the celebrated OT-distance frequently-used in the literature, which seeks probability distributions to be…

Machine Learning · Computer Science 2021-10-14 Mokhtar Z. Alaya , Gilles Gasso , Maxime Berar , Alain Rakotomamonjy

The Gromov-Wasserstein (GW) problem is a variant of the classical optimal transport problem that allows one to compute meaningful transportation plans between incomparable spaces. At an intuitive level, it seeks plans that minimize the…

Optimization and Control · Mathematics 2026-04-07 Hoang Anh Tran , Binh Tuan Nguyen , Yong Sheng Soh

Reeb graphs are a fundamental structure for analyzing the topological and geometric properties of scalar fields. Comparing Reeb graphs is crucial for advancing research in this domain, yet existing metrics are often computationally…

Computational Geometry · Computer Science 2025-07-03 Erin W. Chambers , Guangyu Meng

In this paper, we newly formulate and solve the optimal density control problem with Gromov-Wasserstein (GW) terminal cost in discrete-time linear Gaussian systems. Differently from the Wasserstein or Kullback-Leibler distances employed in…

Optimization and Control · Mathematics 2024-05-06 Kohei Morimoto , Kenji Kashima

Wasserstein distance (WD) and the associated optimal transport plan have been proven useful in many applications where probability measures are at stake. In this paper, we propose a new proxy of the squared WD, coined min-SWGG, that is…

Machine Learning · Statistics 2023-10-31 Guillaume Mahey , Laetitia Chapel , Gilles Gasso , Clément Bonet , Nicolas Courty

We define a novel class of distances between statistical multivariate distributions by modeling an optimal transport problem on their marginals with respect to a ground distance defined on their conditionals. These new distances are metrics…

Machine Learning · Computer Science 2020-11-03 Frank Nielsen , Ke Sun