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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

Optimal transport has been one of the most exciting subjects in mathematics, starting from the 18th century. As a powerful tool to transport between two probability measures, optimal transport methods have been reinvigorated nowadays in a…

Machine Learning · Statistics 2021-05-21 Jingyi Zhang , Wenxuan Zhong , Ping Ma

This work explores maximum likelihood optimization of neural networks through hypernetworks. A hypernetwork initializes the weights of another network, which in turn can be employed for typical functional tasks such as regression and…

Machine Learning · Statistics 2018-01-15 Abdul-Saboor Sheikh , Kashif Rasul , Andreas Merentitis , Urs Bergmann

The ability to measure similarity between documents enables intelligent summarization and analysis of large corpora. Past distances between documents suffer from either an inability to incorporate semantic similarities between words or from…

Machine Learning · Computer Science 2019-11-05 Mikhail Yurochkin , Sebastian Claici , Edward Chien , Farzaneh Mirzazadeh , Justin Solomon

We introduce a novel neural network-based algorithm to compute optimal transport (OT) plans for general cost functionals. In contrast to common Euclidean costs, i.e., $\ell^1$ or $\ell^2$, such functionals provide more flexibility and allow…

Machine Learning · Computer Science 2024-05-31 Arip Asadulaev , Alexander Korotin , Vage Egiazarian , Petr Mokrov , Evgeny Burnaev

We propose a novel algorithm for offline reinforcement learning using optimal transport. Typically, in offline reinforcement learning, the data is provided by various experts and some of them can be sub-optimal. To extract an efficient…

Machine Learning · Computer Science 2024-10-21 Arip Asadulaev , Rostislav Korst , Alexander Korotin , Vage Egiazarian , Andrey Filchenkov , Evgeny Burnaev

The optimal power flow is an optimization problem used in power systems operational planning to maximize economic efficiency while satisfying demand and maintaining safety margins. Due to uncertainty and variability in renewable energy…

Systems and Control · Computer Science 2019-02-18 Deepjyoti Deka , Sidhant Misra

We present a novel hierarchical framework for optimal transport (OT) using string diagrams, namely string diagrams of optimal transports. This framework reduces complex hierarchical OT problems to standard OT problems, allowing efficient…

Artificial Intelligence · Computer Science 2025-01-28 Kazuki Watanabe , Noboru Isobe

We present a novel heuristic algorithm for routing optimization on complex networks. Previously proposed routing optimization algorithms aim at avoiding or reducing link overload. Our algorithm balances traffic on a network by minimizing…

Statistical Mechanics · Physics 2007-07-12 Bogdan Danila , Yong Yu , John A. Marsh , Kevin E. Bassler

Finding optimal paths in connected graphs requires determining the smallest total cost for traveling along the graph's edges. This problem can be solved by several classical algorithms where, usually, costs are predefined for all edges.…

Machine Learning · Computer Science 2023-11-03 Tomas Kulvicius , Minija Tamosiunaite , Florentin Wörgötter

We study optimal transport between probability measures supported on the same finite metric space, where the ground cost is a distance induced by a weighted connected graph. Building on recent work showing that the resulting Kantorovich…

Optimization and Control · Mathematics 2026-01-14 Jérémie Bigot , Luis Fredes

We approach the problem of learning continuous normalizing flows from a dual perspective motivated by entropy-regularized optimal transport, in which continuous normalizing flows are cast as gradients of scalar potential functions. This…

Machine Learning · Computer Science 2020-06-12 Chris Finlay , Augusto Gerolin , Adam M Oberman , Aram-Alexandre Pooladian

In this paper we explore the relation between distributionally robust learning and different forms of regularization to enforce robustness of deep neural networks. In particular, starting from a concrete min-max distributionally robust…

Optimization and Control · Mathematics 2022-03-29 Camilo Garcia Trillos , Nicolas Garcia Trillos

Neural Combinatorial Optimization attempts to learn good heuristics for solving a set of problems using Neural Network models and Reinforcement Learning. Recently, its good performance has encouraged many practitioners to develop neural…

Artificial Intelligence · Computer Science 2022-05-04 Andoni I. Garmendia , Josu Ceberio , Alexander Mendiburu

To account for the randomness of propagation channels and interference levels in hierarchical spectrum sharing, a novel approach to multihop routing is introduced for cognitive random access networks, whereby packets are randomly routed…

Optimization and Control · Mathematics 2012-07-05 Emiliano Dall'Anese , Georgios B. Giannakis

Neural networks and evolutionary computation have a rich intertwined history. They most commonly appear together when an evolutionary algorithm optimises the parameters and topology of a neural network for reinforcement learning problems,…

Neural and Evolutionary Computing · Computer Science 2016-04-15 Alexander W. Churchill , Siddharth Sigtia , Chrisantha Fernando

Given two probability densities on related data spaces, we seek a map pushing one density to the other while satisfying application-dependent constraints. For maps to have utility in a broad application space (including domain translation,…

Machine Learning · Computer Science 2023-04-19 Nishant Panda , Natalie Klein , Dominic Yang , Patrick Gasda , Diane Oyen

Global infrastructure robustness and local transport efficiency are critical requirements for transportation networks. However, since passengers often travel greedily to maximize their own benefit and trigger traffic jams, overall…

Adaptation and Self-Organizing Systems · Physics 2024-01-09 Alessandro Lonardi , Caterina De Bacco

The increasing penetration of renewables in distribution networks calls for faster and more advanced voltage regulation strategies. A promising approach is to formulate the problem as an optimization problem, where the optimal reactive…

Optimization and Control · Mathematics 2020-02-24 Yize Chen , Yuanyuan Shi , Baosen Zhang

We study multi-marginal optimal transport problems from a probabilistic graphical model perspective. We point out an elegant connection between the two when the underlying cost for optimal transport allows a graph structure. In particular,…

Optimization and Control · Mathematics 2020-06-26 Isabel Haasler , Rahul Singh , Qinsheng Zhang , Johan Karlsson , Yongxin Chen
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