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We propose a scalable Gromov-Wasserstein learning (S-GWL) method and establish a novel and theoretically-supported paradigm for large-scale graph analysis. The proposed method is based on the fact that Gromov-Wasserstein discrepancy is a…

Machine Learning · Computer Science 2019-10-10 Hongteng Xu , Dixin Luo , Lawrence Carin

Gaussian process (GP) regression provides a strategy for accelerating saddle point searches on high-dimensional energy surfaces by reducing the number of times the energy and its derivatives with respect to atomic coordinates need to be…

Chemical Physics · Physics 2025-12-03 Rohit Goswami , Hannes Jónsson

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

Learning low-dimensional representations from multi-view relational data is challenging when underlying geometries differ across views. We propose Bary-GWMDS, a Gromov-Wasserstein-based method that operates directly on distance matrices to…

Machine Learning · Computer Science 2026-04-28 Rafael Pereira Eufrazio , Eduardo Fernandes Montesuma , Charles Casimiro Cavalcante

In this paper, the Riemannian gradient algorithm and the natural gradient algorithm are applied to solve descent direction problems on the manifold of positive definite Hermitian matrices, where the geodesic distance is considered as the…

Optimization and Control · Mathematics 2021-06-01 Xiaomin Duan , Huafei Sun , Linyu Peng

Grover's algorithm is a fundamental quantum algorithm that achieves a quadratic speedup for unstructured search problems of size $N$. Recent studies have reformulated this task as a maximization problem on the unitary manifold and solved it…

Quantum Physics · Physics 2026-04-06 Zhijian Lai , Dong An , Jiang Hu , Zaiwen Wen

Gromov-Wasserstein (GW) distance is a powerful tool for comparing and aligning probability distributions supported on different metric spaces. Recently, GW has become the main modeling technique for aligning heterogeneous data for a wide…

Machine Learning · Computer Science 2023-10-31 Lemin Kong , Jiajin Li , Jianheng Tang , Anthony Man-Cho So

In recent years, various subspace algorithms have been developed to handle large-scale optimization problems. Although existing subspace Newton methods require fewer iterations to converge in practice, the matrix operations and full…

Optimization and Control · Mathematics 2024-06-05 Taisei Miyaishi , Ryota Nozawa , Pierre-Louis Poirion , Akiko Takeda

Optimal transportation, or computing the Wasserstein or ``earth mover's'' distance between two distributions, is a fundamental primitive which arises in many learning and statistical settings. We give an algorithm which solves this problem…

Data Structures and Algorithms · Computer Science 2019-06-04 Arun Jambulapati , Aaron Sidford , Kevin Tian

In this paper, a gradient-free distributed algorithm is introduced to solve a set constrained optimization problem under a directed communication network. Specifically, at each time-step, the agents locally compute a so-called…

Optimization and Control · Mathematics 2021-09-06 Yipeng Pang , Guoqiang Hu

This paper focuses on the contextual optimization problem where a decision is subject to some uncertain parameters and covariates that have some predictive power on those parameters are available before the decision is made. More…

Optimization and Control · Mathematics 2024-08-12 Zhaoen Li , Maoqi Liu , Zhi-Hai Zhang

Comparing structured data from possibly different metric-measure spaces is a fundamental task in machine learning, with applications in, e.g., graph classification. The Gromov-Wasserstein (GW) discrepancy formulates a coupling between the…

Machine Learning · Computer Science 2022-07-12 Hongwei Jin , Zishun Yu , Xinhua Zhang

We consider Monge-Kantorovich optimal transport problems on $\mathbb{R}^d$, $d\ge 1$, with a convex cost function given by the cumulant generating function of a probability measure. Examples include the Wasserstein-2 transport whose cost…

Probability · Mathematics 2017-08-29 Soumik Pal

Applications such as unbalanced and fully shuffled regression can be approached by optimizing regularized optimal transport (OT) distances, such as the entropic OT and Sinkhorn distances. A common approach for this optimization is to use a…

Numerical Analysis · Mathematics 2024-10-22 Xingjie Li , Fei Lu , Molei Tao , Felix X. -F. Ye

Gaussian Process Regression (GPR) is a nonparametric supervised learning method, widely valued for its ability to quantify uncertainty. Despite its advantages and broad applications, classical GPR implementations face significant…

Quantum Physics · Physics 2025-03-25 Junpeng Hu , Jinglai Li , Lei Zhang , Shi Jin

In this paper we investigate the numerical approximation of an analogue of the Wasserstein distance for optimal transport on graphs that is defined via a discrete modification of the Benamou--Brenier formula. This approach involves the…

Numerical Analysis · Mathematics 2017-07-24 Matthias Erbar , Martin Rumpf , Bernhard Schmitzer , Stefan Simon

We propose a novel end-to-end non-minimax algorithm for training optimal transport mappings for the quadratic cost (Wasserstein-2 distance). The algorithm uses input convex neural networks and a cycle-consistency regularization to…

Machine Learning · Computer Science 2020-12-11 Alexander Korotin , Vage Egiazarian , Arip Asadulaev , Alexander Safin , Evgeny Burnaev

The learning of Gaussian Mixture Models (also referred to simply as GMMs) plays an important role in machine learning. Known for their expressiveness and interpretability, Gaussian mixture models have a wide range of applications, from…

Machine Learning · Computer Science 2023-07-14 Ruichong Zhang

It has been shown beneficial for many types of data which present an underlying hierarchical structure to be embedded in hyperbolic spaces. Consequently, many tools of machine learning were extended to such spaces, but only few…

Machine Learning · Computer Science 2023-06-27 Clément Bonet , Laetitia Chapel , Lucas Drumetz , Nicolas Courty

Optimal transport is a notoriously difficult problem to solve numerically, with current approaches often remaining intractable for very large scale applications such as those encountered in machine learning. Wasserstein barycenters -- the…

Machine Learning · Computer Science 2021-02-25 Julien Lacombe , Julie Digne , Nicolas Courty , Nicolas Bonneel
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