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This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…

Chemical Physics · Physics 2019-05-15 Dilnoza B. Amirkulova , Andrew D. White

Statistical properties of coupled dynamic-stochastic systems are studied within a combination of the maximum information principle and the superstatistical approach. The conditions at which the Shannon entropy functional leads to a…

Statistical Mechanics · Physics 2009-11-11 E. V. Vakarin , J. P. Badiali

The discretization approximation method commonly used to simulate the dynamics of quantum system coupled to the environment in continuum often suffers from the periodically partial recovery of initial state because of the effect of finite…

Quantum Physics · Physics 2025-05-07 H. T. Cui , Y. A. Yan , M. Qin , X. X. Yi

This note outlines a mean-field approach to dynamic optimal transport problems based on the recently proposed McKean-Pontryagin maximum principle. Key aspects of the proposed methodology include i) avoidance of sampling over stochastic…

Optimization and Control · Mathematics 2026-04-01 Sebastian Reich

In order to describe the dynamics of crowded ions (charged particles), we use an energetic variation approach to derive a modified Poisson-Nernst-Planck (PNP) system which includes an extra dissipation due to the effective velocity…

Mathematical Physics · Physics 2014-08-01 Chia-Yu Hsieh , YunKyong Hyon , Hijin Lee , Tai-Chia Lin , Chun Liu

The Fokker-Planck (FP) equation governs the evolution of densities for stochastic dynamics of physical systems, such as the Langevin dynamics and the Lorenz system. This work simulates FP equations through a mean field control (MFC)…

Optimization and Control · Mathematics 2025-08-06 Mo Zhou , Stanley Osher , Wuchen Li

Maxwell-Amp\`{e}re-Nernst-Planck (MANP) equations were recently proposed to model the dynamics of charged particles. In this study, we enhance a numerical algorithm of this system with deep learning tools. The proposed hybrid algorithm…

Numerical Analysis · Mathematics 2023-12-12 Cheng Chang , Zhouping Xin , Tieyong Zeng

Wind farms can increase annual energy production (AEP) with advanced control algorithms by coordinating the set points of individual turbine controllers across the farm. However, it remains a significant challenge to achieve performance…

Optimization and Control · Mathematics 2020-03-18 Yi Guo , Mario Rotea , Tyler Summers

The past two decades have seen a revolution in statistical physics, generalizing it to apply to systems of arbitrary size, evolving while arbitrarily far from equilibrium. Many of these new results are based on analyzing the dynamics of the…

Statistical Mechanics · Physics 2022-08-08 David H. Wolpert

In this work, the primary goal is to establish rigorous connection between the Fokker-Planck equation of neural networks with its microscopic model: the diffusion-jump stochastic process that captures the mean field behavior of collections…

Analysis of PDEs · Mathematics 2021-11-01 Jian-guo Liu , Ziheng Wang , Yuan Zhang , Zhennan Zhou

The principle of maximum entropy is a broadly applicable technique for computing a distribution with the least amount of information possible constrained to match empirical data, for instance, feature expectations. We seek to generalize…

Information Theory · Computer Science 2022-05-30 Kenneth Bogert

We develop an information-theoretic formulation of stochastic dynamics in which the fundamental stochastic variable is the total action connecting spacetime points, rather than individual paths. By maximizing Shannon entropy over a joint…

Based on a Fokker-Planck description of external Ornstein-Uhlenbeck noise and cross-correlated noise processes driving a dynamical system we examine the interplay of the properties of noise processes and the dissipative characteristic of…

Statistical Mechanics · Physics 2009-11-07 Bidhan Chandra Bag , Suman Kumar Banik , Deb Shankar Ray

The pervasive presence spatial and size structure in biological populations challenges fundamental assumptions at the heart of continuum models of population dynamics based on mean densities (local or global) only. Individual-based models…

Populations and Evolution · Quantitative Biology 2012-02-29 Michael Raghib , Nicholas A. Hill , Ulf Dieckmann

The stochastic thermodynamics provides a framework for the description of systems that are out of thermodynamic equilibrium. It is based on the assumption that the elementary constituents are acted by random forces that generate a…

Statistical Mechanics · Physics 2020-06-26 Mário J. de Oliveira

We introduce expandable partial propensity direct method (EPDM) - a new exact stochastic simulation algorithm suitable for systems involving many interacting molecular species. The algorithm is especially efficient for sparsely populated…

Data Structures and Algorithms · Computer Science 2016-10-05 Anton V. Bernatskiy , Elizaveta A. Guseva

We present a maximum entropy approach to analyze the internal dynamics of a small system in contact with a large bath e.g. a solute-solvent system. For the small solute, the fluctuations around the mean values of observables are not…

Statistical Mechanics · Physics 2015-06-11 Purushottam D. Dixit

We investigate the large population dynamics of a family of stochastic particle systems with three-state cyclic individual behaviour and parameter-dependent transition rates. On short time scales, the dynamics turns out to be approximated…

Probability · Mathematics 2022-05-10 Julien Barré , Bastien Fernandez , Grégoire Panel

Concepts of everyday use like energy, heat, and temperature have acquired a precise meaning after the development of thermodynamics. Thermodynamics provides the basis for understanding how heat and work are related and with the general…

Statistical Mechanics · Physics 2007-05-23 D. Reguera , J. M. Rubi , J. M. G. Vilar

This paper shows how to evolve numerically the maximum entropy probability distributions for a given set of constraints, which is a variational calculus problem. An evolutionary algorithm can obtain approximations to some well-known…

Methodology · Statistics 2020-02-07 Raul Rojas