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The essence of a chemical reaction lies in the redistribution and reorganization of electrons, which is often manifested through electron transfer or the migration of electron pairs. These changes are inherently discrete and abrupt in the…

Machine Learning · Computer Science 2025-07-14 Haitao Lin , Junjie Wang , Zhifeng Gao , Xiaohong Ji , Rong Zhu , Linfeng Zhang , Guolin Ke , Weinan E

We propose a reinforcement learning based method to identify important configurations that connect reactant and product states along chemical reaction paths. By shooting multiple trajectories from these configurations, we can generate an…

Chemical Physics · Physics 2023-05-30 Senwei Liang , Aditya N. Singh , Yuanran Zhu , David T. Limmer , Chao Yang

We study a martingale Schr\"odinger bridge problem: given two probability distributions, find their martingale coupling with minimal relative entropy. Our main result provides Schr\"odinger potentials for this coupling. Namely, under…

Probability · Mathematics 2025-09-01 Marcel Nutz , Johannes Wiesel

This contribution introduces a neural-network-based approach to discover meaningful transition pathways underlying complex biomolecular transformations in coherence with the committor function. The proposed path-committor-consistent…

Reaction networks are often used to model interacting species in fields such as biochemistry and ecology. When the counts of the species are sufficiently large, the dynamics of their concentrations are typically modeled via a system of…

Numerical Analysis · Mathematics 2022-01-05 David F. Anderson , Kurt W. Ehlert

The Adaptive Multilevel Splitting algorithm is a very powerful and versatile method to estimate rare events probabilities. It is an iterative procedure on an interacting particle system, where at each step, the $k$ less well-adapted…

Probability · Mathematics 2014-05-07 Charles-Edouard Bréhier , Tony Lelievre , Mathias Rousset

Exploiting a fluid dynamic formulation for which a probabilistic counterpart might not be available, we extend the theory of Schroedinger bridges to the case of inertial particles with losses and general, possibly singular diffusion…

Mathematical Physics · Physics 2014-10-08 Yongxin Chen , Tryphon T. Georgiou , Michele Pavon

Motivated by a biased diffusion of molecular motors with the bias dependent on the state of the substrate, we investigate a random walk on a one-dimensional lattice that contains weak links (called "bridges'') which are affected by the…

Statistical Mechanics · Physics 2007-05-23 T. Antal , P. L. Krapivsky

The control-affine Schr\"odinger bridge concerns with a stochastic optimal control problem. Its solution is a controlled evolution of joint state probability density subject to a control-affine It\^o diffusion with a given deadline…

Schr\"odinger bridges have emerged as an enabling framework for unveiling the stochastic dynamics of systems based on marginal observations at different points in time. The terminology "bridge'' refers to a probability law that suitably…

Statistical Mechanics · Physics 2024-03-05 Olga Movilla Miangolarra , Asmaa Eldesoukey , Tryphon T. Georgiou

We consider control of reaction and population systems by deterministically imposed transitions between the states with different numbers of particles or individuals. Even where the imposed transitions are significantly less frequent than…

Statistical Mechanics · Physics 2011-02-07 M. Khasin , M. I. Dykman

This paper motivates the use of random-bridges -- stochastic processes conditioned to take target distributions at fixed timepoints -- in the realm of generative modelling. Herein, random-bridges can act as stochastic transports between two…

Machine Learning · Computer Science 2026-04-07 Stefano Goria , Levent A. Mengütürk , Murat C. Mengütürk , Berkan Sesen

The Atlantic Meridional Overturning Circulation (AMOC) is an important component of the global climate, known to be a tipping element, as it could collapse under global warming. The main objective of this study is to compute the probability…

Atmospheric and Oceanic Physics · Physics 2024-07-03 Valérian Jacques-Dumas , René M. van Westen , Henk A. Dijkstra

A semiclassical method of complex trajectories for the calculation of the tunneling exponent in systems with many degrees of freedom is further developed. It is supplemented with an easily implementable technique, which enables one to…

Quantum Physics · Physics 2008-11-26 F. Bezrukov , D. Levkov

Many decision problems in economics, information technology, and industry can be transformed to an optimal stopping of adapted random vectors with some utility function over the set of Markov times with respect to filtration build by the…

Optimization and Control · Mathematics 2020-11-04 Krzysztof Szajowski

Probabilistic control design is founded on the principle that a rational agent attempts to match modelled with an arbitrary desired closed-loop system trajectory density. The framework was originally proposed as a tractable alternative to…

Machine Learning · Computer Science 2023-11-16 Tom Lefebvre

Optimal control theory deals with finding protocols to steer a system between assigned initial and final states, such that a trajectory-dependent cost function is minimized. The application of optimal control to stochastic systems is an…

Statistical Mechanics · Physics 2024-09-18 Julia Sanders , Marco Baldovin , Paolo Muratore-Ginanneschi

This paper addresses the problem of steering an initial probability distribution to a target probability distribution through a deterministic or stochastic linear control system. Our proposed approach is inspired by the flow matching…

Optimization and Control · Mathematics 2025-01-15 Yuhang Mei , Mohammad Al-Jarrah , Amirhossein Taghvaei , Yongxin Chen

We study the least-energy way to reshape a probability distribution when motion is constrained to a horizontal bundle, that is, optimal transport and distribution steering in sub-Riemannian geometry, motivated by density control over…

Optimization and Control · Mathematics 2026-05-18 Daniel Owusu Adu , Karthik Elamvazhuthi , Bahman Gharesifard

Simulating the conditioned dynamics of diffusion processes, given their initial and terminal states, is an important but challenging problem in the sciences. The difficulty is particularly pronounced for rare events, for which the…

Machine Learning · Statistics 2026-04-23 Samuel Howard , Nikolas Nüsken , Jakiw Pidstrigach