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We introduce a novel enhanced sampling approach named OPES flooding for calculating the kinetics of rare events from atomistic molecular dynamics simulation. This method is derived from the On-the-fly-Probability-Enhanced-Sampling (OPES)…

Chemical Physics · Physics 2022-10-31 Dhiman Ray , Narjes Ansari , Valerio Rizzi , Michele Invernizzi , Michele Parrinello

Langevin dynamics sampling suffers from extremely low generation speed, fundamentally limited by numerous fine-grained iterations to converge to the target distribution. We introduce PID-controlled Langevin Dynamics (PIDLD), a novel…

Machine Learning · Computer Science 2025-11-18 Hongyi Chen , Jianhai Shu , Jingtao Ding , Yong Li , Xiao-Ping Zhang

Stochastic simulation has been a powerful tool for studying the dynamics of gene regulatory networks, particularly in terms of understanding how cell-phenotype stability and fate-transitions are impacted by noisy gene expression. However,…

Molecular Networks · Quantitative Biology 2018-09-05 Margaret J. Tse , Brian K. Chu , Elizabeth L. Read

We proposed a new technique to accelerate sampling methods for solving difficult optimization problems. Our method investigates the intrinsic connection between posterior distribution sampling and optimization with Langevin dynamics, and…

Machine Learning · Computer Science 2023-01-31 Junlong Lyu , Zhitang Chen , Wenlong Lyu , Jianye Hao

Deep generative models hold great promise for representing complex physical systems, but their deployment is currently limited by the lack of guarantees on the physical plausibility of the generated outputs. Ensuring that known physical…

Machine Learning · Computer Science 2026-03-13 Matthieu Blanke , Yongquan Qu , Sara Shamekh , Pierre Gentine

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

Many probabilistic inference problems such as stochastic filtering or the computation of rare event probabilities require model analysis under initial and terminal constraints. We propose a solution to this bridging problem for the widely…

Systems and Control · Electrical Eng. & Systems 2021-05-28 Michael Backenköhler , Luca Bortolussi , Gerrit Großmann , Verena Wolf

For a nonlinear stochastic path planning problem, sampling-based algorithms generate thousands of random sample trajectories to find the optimal path while guaranteeing safety by Lagrangian penalty methods. However, the sampling-based…

Systems and Control · Electrical Eng. & Systems 2021-11-16 Chuyuan Tao , Hunmin Kim , Hyungjin Yoon , Naira Hovakimyan , Petros Voulgaris

The problem of studying rare events is central to many areas of computer simulations. In a recent paper [Kang, P., et al., Nat. Comput. Sci. 4, 451-460, 2024], we have shown that a powerful way of solving this problem passes through the…

Computational Physics · Physics 2026-03-03 Enrico Trizio , Peilin Kang , Michele Parrinello

Sampling from distributions play a crucial role in aiding practitioners with statistical inference. However, in numerous situations, obtaining exact samples from complex distributions is infeasible. Consequently, researchers often turn to…

Computation · Statistics 2024-04-01 Riddhiman Bhattacharya , Tiefeng Jiang

Event-based sampling has been proposed as a general technique for lowering the average communication rate in remote state estimation, which can be important in scenarios with constraints on resources such as network bandwidth or sensor…

Systems and Control · Electrical Eng. & Systems 2022-09-29 Johan Ruuskanen , Anton Cervin

We develop a new algorithm for the estimation of rare event probabilities associated with the steady-state of a Markov stochastic process with continuous state space $\mathbb R^d$ and discrete time steps (i.e. a discrete-time $\mathbb…

Probability · Mathematics 2019-04-09 Krzysztof Bisewski , Daan Crommelin , Michel Mandjes

The event camera is a novel bio-inspired vision sensor. When the brightness change exceeds the preset threshold, the sensor generates events asynchronously. The number of valid events directly affects the performance of event-based tasks,…

Computer Vision and Pattern Recognition · Computer Science 2022-08-24 Xijie Xiang , Lin Zhu , Jianing Li , Yonghong Tian , Tiejun Huang

The estimation of rare event or failure probabilities in high dimensions is of interest in many areas of science and technology. We consider problems where the rare event is expressed in terms of a computationally costly numerical model.…

Computation · Statistics 2020-06-11 Felipe Uribe , Iason Papaioannou , Youssef M. Marzouk , Daniel Straub

Chance-constrained optimization is a suitable modeling framework for safety-critical applications where violating constraints is nearly unacceptable. The scenario approach is a popular solution method for these problems, due to its…

Optimization and Control · Mathematics 2026-03-19 Jaeseok Choi , Anand Deo , Constantino Lagoa , Anirudh Subramanyam

This study investigates, by means of numerical simulations, extreme mechanical force exerted by a turbulent flow impinging on a bluff body, and examines the relevance of two distinct rare-event algorithms to efficiently sample these events.…

Computational Physics · Physics 2020-05-20 Thibault Lestang , Freddy Bouchet , Emmanuel Lévêque

The development of enhanced sampling methods has greatly extended the scope of atomistic simulations, allowing long-time phenomena to be studied with accessible computational resources. Many such methods rely on the identification of an…

Computational Physics · Physics 2022-06-08 Luigi Bonati , GiovanniMaria Piccini , Michele Parrinello

Constrained sampling is an important and challenging task in computational statistics, concerned with generating samples from a distribution under certain constraints. There are numerous types of algorithm aimed at this task, ranging from…

Methodology · Statistics 2026-04-01 Neil K. Chada , Lu Yu

In this paper, we consider an importance sampling problem for a certain rare-event simulations involving the behavior of a diffusion process pertaining to a chain of distributed systems with random perturbations. We also assume that the…

Optimization and Control · Mathematics 2020-08-26 Getachew K. Befekadu

In this paper we address the problem of rare-event simulation for heavy-tailed L\'evy processes with infinite activities. We propose a strongly efficient importance sampling algorithm that builds upon the sample path large deviations for…

Probability · Mathematics 2020-07-17 Xingyu Wang , Chang-Han Rhee