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The authors present a new molecular dynamics algorithm for sampling the isothermal-isobaric ensemble. In this approach the velocities of all particles and volume degrees of freedom are rescaled by a properly chosen random factor. The…

Statistical Mechanics · Physics 2009-03-10 Giovanni Bussi , Tatyana Zykova-Timan , Michele Parrinello

An algorithm is proposed, analyzed, and tested experimentally for solving stochastic optimization problems in which the decision variables are constrained to satisfy equations defined by deterministic, smooth, and nonlinear functions. It is…

Optimization and Control · Mathematics 2021-07-09 Frank E. Curtis , Daniel P. Robinson , Baoyu Zhou

In this study, we develop a stochastic optimal control approach with reinforcement learning structure to learn the unknown parameters appeared in the drift and diffusion terms of the stochastic differential equation. By choosing an…

Optimization and Control · Mathematics 2023-08-22 Shuzhen Yang

Approximate inference in complex probabilistic models such as deep Gaussian processes requires the optimisation of doubly stochastic objective functions. These objectives incorporate randomness both from mini-batch subsampling of the data…

Machine Learning · Statistics 2020-03-26 Ayman Boustati , Sattar Vakili , James Hensman , ST John

The aim of this paper is to study the recovery of a spatially dependent potential in a (sub)diffusion equation from overposed final time data. We construct a monotone operator one of whose fixed points is the unknown potential. The…

Numerical Analysis · Mathematics 2022-01-06 Zhengqi Zhang , Zhidong Zhang , Zhi Zhou

We analyze a stochastic approximation algorithm for decision-dependent problems, wherein the data distribution used by the algorithm evolves along the iterate sequence. The primary examples of such problems appear in performative prediction…

Optimization and Control · Mathematics 2024-05-15 Joshua Cutler , Mateo Díaz , Dmitriy Drusvyatskiy

In this paper, we propose a non-parametric method for state estimation of high-dimensional nonlinear stochastic dynamical systems, which evolve according to gradient flows with isotropic diffusion. We combine diffusion maps, a manifold…

Signal Processing · Electrical Eng. & Systems 2019-02-26 Tal Shnitzer , Ronen Talmon , Jean-Jacques Slotine

For continuous-time dynamical systems with reversible trajectories, the nowhere-vanishing eigenfunctions of the Koopman operator of the system form a multiplicative group. Here, we exploit this property to accelerate the systematic…

Dynamical Systems · Mathematics 2026-04-24 Zahra Monfared , Saksham Malhotra , Sekiya Hajime , Ioannis Kevrekidis , Felix Dietrich

We have investigated how Langevin dynamics is affected by the friction coefficient using the novel algorithm ISOKANN, which combines the transfer operator approach with modern machine learning techniques. ISOKANN describes the dynamics in…

Chemical Physics · Physics 2024-05-13 Luca Donati , Christof Schutte , Marcus Weber

We investigate the approximation efficiency of score functions by deep neural networks in diffusion-based generative modeling. While existing approximation theories utilize the smoothness of score functions, they suffer from the curse of…

Machine Learning · Computer Science 2023-09-21 Song Mei , Yuchen Wu

Approximate inference in probability models is a fundamental task in machine learning. Approximate inference provides powerful tools to Bayesian reasoning, decision making, and Bayesian deep learning. The main goal is to estimate the…

Machine Learning · Computer Science 2020-03-10 Jun Han

Dictionary methods for system identification typically rely on one set of measurements to learn governing dynamics of a system. In this paper, we investigate how fusion of output measurements with state measurements affects the dictionary…

Optimization and Control · Mathematics 2021-06-30 Shara Balakrishnan , Aqib Hasnain , Rob Egbert , Enoch Yeung

This paper tackles the data-driven approximation of unknown dynamical systems using Koopman-operator methods. Given a dictionary of functions, these methods approximate the projection of the action of the operator on the finite-dimensional…

Systems and Control · Electrical Eng. & Systems 2023-02-28 Masih Haseli , Jorge Cortés

In this paper, we develop a theoretical framework for nonlinear stochastic optimal control problems with optimal stopping by establishing a density-based deterministic representation of the underlying diffusion. For state-independent…

Optimization and Control · Mathematics 2026-04-15 Akan Selim , Siddhartha Ganguly , Ali Pakniyat , Panagiotis Tsiotras

The augmented, iterated Kalman smoother is applied to system identification for inverse problems in evolutionary differential equations. In the augmented smoother, the unknown, time-dependent coefficients are included in the state vector,…

Methodology · Statistics 2019-11-19 Kurt S. Riedel

In this paper, we explore provable acceleration of diffusion models without any additional retraining. Focusing on the task of approximating a target data distribution in $\mathbb{R}^d$ to within $\varepsilon$ total-variation distance, we…

Machine Learning · Computer Science 2025-08-14 Gen Li , Yuchen Zhou , Yuting Wei , Yuxin Chen

Many problems can be formulated as high-dimensional integrals of discontinuous functions that exhibit significant boundary growth, challenging the error analysis and applications of randomized quasi-Monte Carlo (RQMC) methods. This paper…

Numerical Analysis · Mathematics 2025-12-02 Jianlong Chen , Yu Xu , Jiarui Du , Xiaoqun Wang

In this manuscript, we investigate importance sampling methods for rare-event simulation in diffusion processes. We show, from a large-deviation perspective, that the resulting importance sampling estimator is log-efficient. This connection…

Numerical Analysis · Mathematics 2025-12-22 Zhiwei Gao

We prove convergence of the proximal policy gradient method for a class of constrained stochastic control problems with control in both the drift and diffusion of the state process. The problem requires either the running or terminal cost…

Optimization and Control · Mathematics 2025-05-27 Ashley Davey , Harry Zheng

The Halpern iteration for solving monotone inclusion problems has gained increasing interests in recent years due to its simple form and appealing convergence properties. In this paper, we investigate the inexact variants of the scheme in…

Optimization and Control · Mathematics 2025-05-28 Ling Liang , Zusen Xu , Kim-Chuan Toh , Jia-Jie Zhu
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