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Sampling conditional distributions is a fundamental task for Bayesian inference and density estimation. Generative models, such as normalizing flows and generative adversarial networks, characterize conditional distributions by learning a…

This paper focuses on Bayesian Optimization in combinatorial spaces. In many applications in the natural science. Broad applications include the study of molecules, proteins, DNA, device structures and quantum circuit designs, a on…

Machine Learning · Computer Science 2020-11-13 Tony C. Wu , Daniel Flam-Shepherd , Alán Aspuru-Guzik

Macroscopic traffic flow is stochastic, but the physics-informed deep learning methods currently used in transportation literature embed deterministic PDEs and produce point-valued outputs; the stochasticity of the governing dynamics plays…

Systems and Control · Electrical Eng. & Systems 2026-03-11 Wuping Xin

Automated chemical synthesis, materials fabrication, and spectroscopic physical measurements often bring forth the challenge of process trajectory optimization, i.e., discovering the time dependence of temperature, electric field, or…

Disordered Systems and Neural Networks · Physics 2022-06-28 Mani Valleti , Rama K. Vasudevan , Maxim A. Ziatdinov , Sergei V. Kalinin

A class of generalized exclusion processes parametrized by the maximal occupancy, $k\geq 1$, is investigated. For these processes with symmetric nearest-neighbor hopping, we compute the diffusion coefficient and show that it is independent…

Statistical Mechanics · Physics 2014-11-14 Chikashi Arita , P. L. Krapivsky , Kirone Mallick

Learning dynamical systems from incomplete or noisy data is inherently ill-posed, as a single observation may correspond to multiple plausible futures. While physics-based ensemble forecasting relies on perturbing initial states to capture…

Machine Learning · Computer Science 2026-02-27 Siddharth Rout , Eldad Haber , Stephane Gaudreault

We present Optimal Transport GAN (OT-GAN), a variant of generative adversarial nets minimizing a new metric measuring the distance between the generator distribution and the data distribution. This metric, which we call mini-batch energy…

Machine Learning · Computer Science 2018-03-16 Tim Salimans , Han Zhang , Alec Radford , Dimitris Metaxas

Diffusion-based generative models use stochastic differential equations (SDEs) and their equivalent ordinary differential equations (ODEs) to establish a smooth connection between a complex data distribution and a tractable prior…

Machine Learning · Computer Science 2024-08-25 Defang Chen , Zhenyu Zhou , Can Wang , Chunhua Shen , Siwei Lyu

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

This paper deals with the identification of linear stochastic dynamical systems, where the unknowns include system coefficients and noise variances. Conventional approaches that rely on the maximum likelihood estimation (MLE) require…

Machine Learning · Statistics 2025-08-18 Jinwen Xu , Qin Lu , Yaakov Bar-Shalom

Bayesian optimization is a popular formalism for global optimization, but its computational costs limit it to expensive-to-evaluate functions. A competing, computationally more efficient, global optimization framework is optimistic…

Machine Learning · Computer Science 2022-09-05 Julia Grosse , Cheng Zhang , Philipp Hennig

In this work, we generalise Gelfand-Yaglom-type methods in the vector case for the computation of Gaussian path integrals. The extension we propose allows to consider general second variation operators subject to different boundary…

Soft Condensed Matter · Physics 2023-09-06 Giulio Corazza

Recently, Gaussian processes have been used to model the vector field of continuous dynamical systems, referred to as GPODEs, which are characterized by a probabilistic ODE equation. Bayesian inference for these models has been extensively…

Machine Learning · Computer Science 2025-08-11 Jian Xu , Shian Du , Junmei Yang , Xinghao Ding , John Paisley , Delu Zeng

Data-efficiency is crucial for autonomous robots to adapt to new tasks and environments. In this work we focus on robotics problems with a budget of only 10-20 trials. This is a very challenging setting even for data-efficient approaches…

Robotics · Computer Science 2019-07-11 Rika Antonova , Akshara Rai , Tianyu Li , Danica Kragic

Estimating reaction rates and chemical stability is fundamental, yet efficient methods for large-scale simulations remain out of reach despite advances in modeling and exascale computing. Direct simulation is limited by short timescales;…

Chemical Physics · Physics 2025-12-15 Rohit Goswami

The ability to compare two degenerate probability distributions (i.e. two probability distributions supported on two distinct low-dimensional manifolds living in a much higher-dimensional space) is a crucial problem arising in the…

Machine Learning · Statistics 2017-10-23 Aude Genevay , Gabriel Peyré , Marco Cuturi

This paper focuses on the outline of some computational methods for the approximate solution of the integral equations for the neuronal firing probability density and an algorithm for the generation of sample-paths in order to construct…

Probability · Mathematics 2007-05-23 E. Di Nardo , A. G. Nobile , E. Pirozzi , L. M. Ricciardi

Diffusion models indirectly estimate the probability density over a data space, which can be used to study its structure. In this work, we show that geodesics can be computed in diffusion latent space, where the norm induced by the…

Computer Vision and Pattern Recognition · Computer Science 2025-05-08 Qingtao Yu , Jaskirat Singh , Zhaoyuan Yang , Peter Henry Tu , Jing Zhang , Hongdong Li , Richard Hartley , Dylan Campbell

Flow-based methods for sampling and generative modeling use continuous-time dynamical systems to represent a {transport map} that pushes forward a source measure to a target measure. The introduction of a time axis provides considerable…

Machine Learning · Statistics 2025-06-19 Panos Tsimpos , Zhi Ren , Jakob Zech , Youssef Marzouk

The recently developed bag-of-paths (BoP) framework consists in setting a Gibbs-Boltzmann distribution on all feasible paths of a graph. This probability distribution favors short paths over long ones, with a free parameter (the temperature…

Social and Information Networks · Computer Science 2019-04-25 Guillaume Guex , Ilkka Kivimäki , Marco Saerens
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