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Understanding the dynamics of complex molecular processes is often linked to the study of infrequent transitions between long-lived stable states. The standard approach to the sampling of such rare events is to generate an ensemble of…

Computational Physics · Physics 2023-05-22 Sebastian Falkner , Alessandro Coretti , Salvatore Romano , Phillip Geissler , Christoph Dellago

Graph neural networks (GNNs) achieve strong performance on graph learning tasks, but training on large-scale networks remains computationally challenging. Transferability results show that GNNs with fixed weights can generalize from smaller…

Signal Processing · Electrical Eng. & Systems 2026-04-17 Haoyu Wang , Renyuan Ma , Gonzalo Mateos , Luana Ruiz

Traffic flow prediction is a big challenge for transportation authorities as it helps plan and develop better infrastructure. State-of-the-art models often struggle to consider the data in the best way possible, as well as intrinsic…

Machine Learning · Computer Science 2024-10-04 Mayur Patil , Qadeer Ahmed , Shawn Midlam-Mohler

We develop a modular approach to Markov chain Monte Carlo (MCMC) sampling for unnormalized target densities. In this approach, Markov chains are constructed in parallel, each constrained to a subset of the target space. The Monte Carlo…

Computation · Statistics 2026-05-05 Joonha Park

The future motion of traffic participants is inherently uncertain. To plan safely, therefore, an autonomous agent must take into account multiple possible trajectory outcomes and prioritize them. Recently, this problem has been addressed…

Computer Vision and Pattern Recognition · Computer Science 2021-08-02 Christoph Schöller , Alois Knoll

Normalizing flows provide an elegant approach to generative modeling that allows for efficient sampling and exact density evaluation of unknown data distributions. However, current techniques have significant limitations in their…

Machine Learning · Computer Science 2022-06-22 Sahil Sidheekh , Chris B. Dock , Tushar Jain , Radu Balan , Maneesh K. Singh

Flow maps enable high-quality image generation in a single forward pass. However, unlike iterative diffusion models, their lack of an explicit sampling trajectory impedes incorporating external constraints for conditional generation and…

Computer Vision and Pattern Recognition · Computer Science 2026-03-10 Abbas Mammadov , So Takao , Bohan Chen , Ricardo Baptista , Morteza Mardani , Yee Whye Teh , Julius Berner

Lattice field theories are fundamental testbeds for computational physics; yet, sampling their Boltzmann distributions remains challenging due to multimodality and long-range correlations. While normalizing flows offer a promising…

Machine Learning · Computer Science 2025-10-16 Andrey Bryutkin , Youssef Marzouk

Following [21, 23], the present work investigates a new relative entropy-regularized algorithm for solving the optimal transport on a graph problem within the randomized shortest paths formalism. More precisely, a unit flow is injected into…

Machine Learning · Computer Science 2021-09-21 Sylvain Courtain , Guillaume Guex , Ilkka Kivimaki , Marco Saerens

Normalizing Flows (NFs) are likelihood-based models for continuous inputs. They have demonstrated promising results on both density estimation and generative modeling tasks, but have received relatively little attention in recent years. In…

Computer Vision and Pattern Recognition · Computer Science 2025-06-09 Shuangfei Zhai , Ruixiang Zhang , Preetum Nakkiran , David Berthelot , Jiatao Gu , Huangjie Zheng , Tianrong Chen , Miguel Angel Bautista , Navdeep Jaitly , Josh Susskind

Normalizing Flows (NFs) are flexible explicit generative models that have been shown to accurately model complex real-world data distributions. However, their invertibility constraint imposes limitations on data distributions that reside on…

Computer Vision and Pattern Recognition · Computer Science 2022-08-19 Janis Postels , Martin Danelljan , Luc Van Gool , Federico Tombari

Estimating the expectation of a real-valued function of a random variable from sample data is a critical aspect of statistical analysis, with far-reaching implications in various applications. Current methodologies typically assume…

Machine Learning · Computer Science 2026-02-18 Paweł Lorek , Rafał Nowak , Rafał Topolnicki , Tomasz Trzciński , Maciej Zięba , Aleksandra Krystecka

We introduce graph normalizing flows: a new, reversible graph neural network model for prediction and generation. On supervised tasks, graph normalizing flows perform similarly to message passing neural networks, but at a significantly…

Machine Learning · Computer Science 2019-05-31 Jenny Liu , Aviral Kumar , Jimmy Ba , Jamie Kiros , Kevin Swersky

Normalizing flows can transform a simple prior probability distribution into a more complex target distribution. Here, we evaluate the ability and efficiency of generative machine learning methods to sample the Boltzmann distribution of an…

Soft Condensed Matter · Physics 2024-09-16 Gerhard Jung , Giulio Biroli , Ludovic Berthier

Normalizing flows (NFs) have become a prominent method for deep generative models that allow for an analytic probability density estimation and efficient synthesis. However, a flow-based network is considered to be inefficient in parameter…

Machine Learning · Computer Science 2020-10-26 Sang-gil Lee , Sungwon Kim , Sungroh Yoon

The traffic assignment problem is essential for traffic flow analysis, traditionally solved using mathematical programs under the Equilibrium principle. These methods become computationally prohibitive for large-scale networks due to…

Machine Learning · Computer Science 2026-04-28 Mostafa Ameli , Sulthana Shams , Van Anh Le , Alexander Skabardonis

Importance sampling is a rare event simulation technique used in Monte Carlo simulations to bias the sampling distribution towards the rare event of interest. By assigning appropriate weights to sampled points, importance sampling allows…

Monte Carlo integration is a powerful tool for scientific and statistical computation, but faces significant challenges when the integrand is a multi-modal distribution, even when the mode locations are known. This work introduces novel…

Methodology · Statistics 2025-03-11 Fei Ding , Shiyuan He , David E. Jones , Xiao-Li Meng

We introduce Projected Latent Markov Chain Monte Carlo (PL-MCMC), a technique for sampling from the high-dimensional conditional distributions learned by a normalizing flow. We prove that a Metropolis-Hastings implementation of PL-MCMC…

Machine Learning · Computer Science 2021-03-01 Chris Cannella , Mohammadreza Soltani , Vahid Tarokh

Asymptotically-optimal motion planners such as RRT* have been shown to incrementally approximate the shortest path between start and goal states. Once an initial solution is found, their performance can be dramatically improved by…

Robotics · Computer Science 2017-10-18 Daqing Yi , Rohan Thakker , Cole Gulino , Oren Salzman , Siddhartha Srinivasa