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We propose Functional Flow Matching (FFM), a function-space generative model that generalizes the recently-introduced Flow Matching model to operate in infinite-dimensional spaces. Our approach works by first defining a path of probability…

Machine Learning · Computer Science 2023-12-07 Gavin Kerrigan , Giosue Migliorini , Padhraic Smyth

Sampling physical systems with rough energy landscapes is hindered by rare events and metastable trapping. While Boltzmann generators already offer a solution, their reliance on the reverse Kullback--Leibler divergence frequently induces…

Machine Learning · Computer Science 2026-04-08 Guang Lin , Christian Moya , Di Qi , Xuda Ye

This paper develops a computationally efficient algorithm which speeds up the probabilistic power flow (PPF) problem by exploiting the inherently low-rank nature of the voltage profile in electrical power distribution networks. The…

Systems and Control · Electrical Eng. & Systems 2021-10-15 Samuel Chevalier , Luca Schenato , Luca Daniel

Graphical forecasting models learn the structure of time series data via projecting onto a graph, with recent techniques capturing spatial-temporal associations between variables via edge weights. Hierarchical variants offer a distinct…

Machine Learning · Computer Science 2025-04-04 Thomas Bailie , Yun Sing Koh , S. Karthik Mukkavilli , Varvara Vetrova

Gromov-Wasserstein (GW) is a powerful tool to compare probability measures whose supports are in different metric spaces. GW suffers however from a computational drawback since it requires to solve a complex non-convex quadratic program. We…

Machine Learning · Statistics 2020-06-18 Tam Le , Nhat Ho , Makoto Yamada

Estimating density ratios between pairs of intractable data distributions is a core problem in probabilistic modeling, enabling principled comparisons of sample likelihoods under different data-generating processes across conditions and…

Machine Learning · Computer Science 2026-03-02 Egor Antipov , Alessandro Palma , Lorenzo Consoli , Stephan Günnemann , Andrea Dittadi , Fabian J. Theis

Flood models inform strategic disaster management by simulating the spatiotemporal hydrodynamics of flooding. While physics-based numerical flood models are accurate, their substantial computational cost limits their use in operational…

Bayesian Inference offers principled tools to tackle many critical problems with modern neural networks such as poor calibration and generalization, and data inefficiency. However, scaling Bayesian inference to large architectures is…

Diffusion models, which convert noise into new data instances by learning to reverse a diffusion process, have become a cornerstone in contemporary generative modeling. In this work, we develop non-asymptotic convergence theory for a…

Machine Learning · Computer Science 2024-08-06 Gen Li , Yuting Wei , Yuejie Chi , Yuxin Chen

The declining response rates in probability surveys along with the widespread availability of unstructured data has led to growing research into non-probability samples. Existing robust approaches are not well-developed for non-Gaussian…

Methodology · Statistics 2022-03-29 Ali Rafei , Michael R. Elliott , Carol A. C. Flannagan

It is well known that deep generative models have a rich latent space, and that it is possible to smoothly manipulate their outputs by traversing this latent space. Recently, architectures have emerged that allow for more complex…

Machine Learning · Computer Science 2019-12-06 Andrew Gambardella , Atılım Güneş Baydin , Philip H. S. Torr

Normalizing flows transform a latent distribution through an invertible neural network for a flexible and pleasingly simple approach to generative modelling, while preserving an exact likelihood. We propose FlowGMM, an end-to-end approach…

Machine Learning · Computer Science 2020-01-01 Pavel Izmailov , Polina Kirichenko , Marc Finzi , Andrew Gordon Wilson

Automatic workflow generation is the process of automatically synthesizing sequences of LLM calls, tool invocations, and post-processing steps for complex end-to-end tasks. Most prior methods cast this task as an optimization problem with…

Machine Learning · Computer Science 2026-02-02 Bo Yuan , Yun Zhou , Zhichao Xu , Kiran Ramnath , Aosong Feng , Balasubramaniam Srinivasan

Significant improvements in the computational performance of the lattice-Boltzmann (LB) model, coded in FORTRAN90, were achieved through application of enhancement techniques. Applied techniques include optimization of array memory layouts,…

Computational Physics · Physics 2020-06-24 Hakan Başağaoğlu , John R. Harwell , Hoa Nguyen , Sauro Succi

Simulating trajectories of dynamical systems is a fundamental problem in a wide range of fields such as molecular dynamics, biochemistry, and pedestrian dynamics. Machine learning has become an invaluable tool for scaling physics-based…

Machine Learning · Computer Science 2026-05-28 Kiet Bennema ten Brinke , Koen Minartz , Vlado Menkovski

Solving decision problems in complex, stochastic environments is often achieved by estimating the expected outcome of decisions via Monte Carlo sampling. However, sampling may overlook rare, but important events, which can severely impact…

Machine Learning · Statistics 2023-05-16 Lachlan Gibson , Marcus Hoerger , Dirk Kroese

The Boltzmann distribution of a protein provides a roadmap to all of its functional states. Normalizing flows are a promising tool for modeling this distribution, but current methods are intractable for typical pharmacological targets; they…

Machine Learning · Computer Science 2024-01-10 Joseph C. Kim , David Bloore , Karan Kapoor , Jun Feng , Ming-Hong Hao , Mengdi Wang

This paper introduces Higher Gauge Flow Models, a novel class of Generative Flow Models. Building upon ordinary Gauge Flow Models (arXiv:2507.13414), these Higher Gauge Flow Models leverage an L$_{\infty}$-algebra, effectively extending the…

Artificial Intelligence · Computer Science 2026-03-04 Alexander Strunk , Roland Assam

Modeling stochastic dynamics from discrete observations is a key interdisciplinary challenge. Existing methods often fail to estimate the continuous evolution of probability densities from trajectories or face the curse of dimensionality.…

Computational Engineering, Finance, and Science · Computer Science 2025-12-02 Ruikun Li , Jiazhen Liu , Huandong Wang , Qingmin Liao , Yong Li

Many real-world applications of flow-based generative models desire a diverse set of samples that cover multiple modes of the target distribution. However, the predominant approach for obtaining diverse sets is not sample-efficient, as it…

Machine Learning · Computer Science 2025-04-11 Mashrur M. Morshed , Vishnu Boddeti