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Training data are usually limited or heterogeneous in many chemical and biological applications. Existing machine learning models for chemistry and materials science fail to consider generalizing beyond training domains. In this article, we…

Machine Learning · Computer Science 2023-10-31 Fang Wu , Nicolas Courty , Shuting Jin , Stan Z. Li

This paper describes a novel paradigm that formalizes automatic piano transcription (APT) as an optimal transport (OT) problem, not as a frame-level multi-label binary classification problem. Our method learns to minimize the cost of…

Sound · Computer Science 2026-05-19 Weixing Wei , Raynaldi Lalang , Dichucheng Li , Kazuyoshi Yoshii

Optimal transport (OT) naturally arises in a wide range of machine learning applications but may often become the computational bottleneck. Recently, one line of works propose to solve OT approximately by searching the \emph{transport plan}…

Machine Learning · Computer Science 2021-11-15 Weijie Liu , Chao Zhang , Nenggan Zheng , Hui Qian

Optimal transport maps define a one-to-one correspondence between probability distributions, and as such have grown popular for machine learning applications. However, these maps are generally defined on empirical observations and cannot be…

Statistics Theory · Mathematics 2021-02-18 Lucas de Lara , Alberto González-Sanz , Jean-Michel Loubes

Optimal transport (OT) theory provides powerful tools to compare probability measures. However, OT is limited to nonnegative measures having the same mass, and suffers serious drawbacks about its computation and statistics. This leads to…

Machine Learning · Statistics 2021-01-26 Tam Le , Truyen Nguyen

The matching principles behind optimal transport (OT) play an increasingly important role in machine learning, a trend which can be observed when OT is used to disambiguate datasets in applications (e.g. single-cell genomics) or used to…

Machine Learning · Statistics 2022-09-16 Meyer Scetbon , Marco Cuturi

In its most general form, the optimal transport problem is an infinite-dimensional optimization problem, yet certain notable instances admit closed-form solutions. We identify the common source of this tractability as \textit{symmetry} and…

Optimization and Control · Mathematics 2026-05-22 Bahar Taskesen

Optimal Transport (OT) has proven effective for domain adaptation (DA) by aligning distributions across domains with differing statistical properties. Building on the approach of Courty et al. (2016), who mapped source data to the target…

Machine Learning · Statistics 2025-05-15 Brian Britos , Mathias Bourel

Prompt learning methods are gaining increasing attention due to their ability to customize large vision-language models to new domains using pre-trained contextual knowledge and minimal training data. However, existing works typically rely…

Computer Vision and Pattern Recognition · Computer Science 2024-07-08 Duy M. H. Nguyen , An T. Le , Trung Q. Nguyen , Nghiem T. Diep , Tai Nguyen , Duy Duong-Tran , Jan Peters , Li Shen , Mathias Niepert , Daniel Sonntag

Out-of-distribution (OOD) data poses serious challenges in deployed machine learning models, so methods of predicting a model's performance on OOD data without labels are important for machine learning safety. While a number of methods have…

Causal Optimal Transport (COT) results from imposing a temporal causality constraint on classic optimal transport problems, which naturally generates a new concept of distances between distributions on path spaces. The first application of…

Machine Learning · Statistics 2022-01-31 Tianlin Xu , Beatrice Acciaio

Given a $d$-dimensional continuous (resp. discrete) probability distribution $\mu$ and a discrete distribution $\nu$, the semi-discrete (resp. discrete) Optimal Transport (OT) problem asks for computing a minimum-cost plan to transport mass…

Computational Geometry · Computer Science 2023-11-07 Pankaj K. Agarwal , Sharath Raghvendra , Pouyan Shirzadian , Keegan Yao

Optimal transport has been an essential tool for reconstructing dynamics from complex data. With the increasingly available multifaceted data, a system can often be characterized across multiple spaces. Therefore, it is crucial to maintain…

Optimization and Control · Mathematics 2024-06-06 Zixuan Cang , Yanxiang Zhao

We present a flexible method for computing Bayesian optimal experimental designs (BOEDs) for inverse problems with intractable posteriors. The approach is applicable to a wide range of BOED problems and can accommodate various optimality…

Computation · Statistics 2024-08-20 Karina Koval , Roland Herzog , Robert Scheichl

Speculative sampling reduces the latency of autoregressive decoding for target model LLMs without sacrificing inference quality, by using a cheap draft model to suggest a candidate token and a verification criterion to accept or resample…

Machine Learning · Computer Science 2025-11-21 Rahul Krishna Thomas , Arka Pal

We address the computational and theoretical limitations of current distributional alignment methods for source-free unsupervised domain adaptation (SFUDA) using source class-mean features. In particular, we focus on estimating…

Machine Learning · Computer Science 2026-04-30 Yiming Zhang , Sitong Liu , Alex Cloninger

Optimal transport (OT) theory can be informally described using the words of the French mathematician Gaspard Monge (1746-1818): A worker with a shovel in hand has to move a large pile of sand lying on a construction site. The goal of the…

Machine Learning · Statistics 2020-03-20 Gabriel Peyré , Marco Cuturi

Inverse optimal transport (OT) refers to the problem of learning the cost function for OT from observed transport plan or its samples. In this paper, we derive an unconstrained convex optimization formulation of the inverse OT problem,…

Machine Learning · Computer Science 2021-07-06 Shaojun Ma , Haodong Sun , Xiaojing Ye , Hongyuan Zha , Haomin Zhou

The theory of optimal transportation has developed into a powerful and elegant framework for comparing probability distributions, with wide-ranging applications in all areas of science. The fundamental idea of analyzing probabilities by…

Methodology · Statistics 2025-03-14 Florian F Gunsilius

In this paper, we propose to tackle the problem of reducing discrepancies between multiple domains referred to as multi-source domain adaptation and consider it under the target shift assumption: in all domains we aim to solve a…

Machine Learning · Statistics 2019-03-15 Ievgen Redko , Nicolas Courty , Rémi Flamary , Devis Tuia
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