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This paper is devoted to the development of a theoretical and computational framework to efficiently sample the statistically significant thermally activated reaction pathways, in multi-dimensional systems obeying Langevin dynamics. We show…

Statistical Mechanics · Physics 2009-11-13 E. Autieri , P. Faccioli , M. Sega , F. Pederiva , H. Orland

In simulation studies of crystallisation, the size of the largest crystalline nucleus is often used as a reaction coordinate to monitor the progress of the nucleation process. Here, we investigate, for the case of homogeneous ice…

Soft Condensed Matter · Physics 2025-12-02 Pablo Montero de Hijes , Sebastian Falkner , Christoph Dellago

Optimal prediction methods compensate for a lack of resolution in the numerical solution of complex problems through the use of prior statistical information. We know from previous work that in the presence of strong underresolution a good…

Numerical Analysis · Mathematics 2025-10-20 Alexandre J. Chorin , Ole H. Hald , Raz Kupferman

Rare but critical events in complex systems, such as protein folding, chemical reactions, disease progression, and extreme weather or climate phenomena, are governed by complex, high-dimensional, stochastic dynamics. Identifying an optimal…

Chemical Physics · Physics 2026-03-04 Polina V. Banushkina , Sergei V. Krivov

In probably approximately correct (PAC) reinforcement learning (RL), an agent is required to identify an $\epsilon$-optimal policy with probability $1-\delta$. While minimax optimal algorithms exist for this problem, its instance-dependent…

Machine Learning · Computer Science 2022-10-25 Andrea Tirinzoni , Aymen Al-Marjani , Emilie Kaufmann

We consider a class of nonequilibrium systems of interacting agents with pairwise interactions and quenched disorder in the dynamics featuring, in the thermodynamic limit, phase transitions. We provide conditions on the microscopic…

Statistical Mechanics · Physics 2025-01-24 Niccolò Zagli , Valerio Lucarini , Grigorios Pavliotis

Non-Markovian dynamics arise when a system is coupled to a bath with finite correlation time, giving rise to memory effects that allow the bath to temporarily store and return excitations. However, how memory modifies irreversibility and…

Statistical Mechanics · Physics 2026-04-29 Ken Funo , Tan Van Vu , Keiji Saito

Convex combinations of the completely positive (CP) as well as CP-divisible, continuous time dynamical maps arising from collision models are investigated. While the individual maps are both CP and Markovian we find that convex combinations…

Quantum Physics · Physics 2020-03-18 Vijay Pathak , Anil Shaji

We establish non-asymptotic error bounds for the classical Maximal Likelihood Estimation of the transition matrix of a given Markov chain. Meanwhile, in the reversible case, we propose a new reversibility-preserving online Symmetric…

Statistics Theory · Mathematics 2025-11-07 De Huang , Xiangyuan Li

It is common, when dealing with quantum processes involving a subsystem of a much larger composite closed system, to treat them as effectively memory-less (Markovian). While open systems theory tells us that non-Markovian processes should…

Quantum Physics · Physics 2019-05-02 Pedro Figueroa-Romero , Kavan Modi , Felix A. Pollock

The information encoded into an open quantum system that evolves under a Markovian dynamics is always monotonically non-increasing. Nonetheless, for a given quantifier of the information contained in the system, it is in general not clear…

Quantum Physics · Physics 2020-09-17 Dario De Santis , Markus Johansson

A one-dimensional run-and-tumble particle (RTP) switches randomly between a left and right moving state of constant speed $v$. This type of motion arises in a wide range of applications in cell biology, including the unbiased growth and…

Statistical Mechanics · Physics 2021-02-23 Paul C Bressloff

Finding representative reaction pathways is necessary for understanding mechanisms of molecular processes, but is considered to be extremely challenging. We propose a new method to construct reaction paths based on mean first-passage times.…

Chemical Physics · Physics 2015-06-26 Sanghyun Park , Klaus Schulten

One of the most important topics in the study of the dynamics of open quantum system is information exchange between system and environment. Based on the features of a back-flow information from an environment to a system, an approach is…

Quantum Physics · Physics 2015-09-23 S. Haseli , S. Salimi , A. S. Khorashad

Understanding kinetics including reaction pathways and associated transition rates is an important yet difficult problem in numerous chemical and biological systems especially in situations with multiple competing pathways. When these…

Computational Physics · Physics 2021-09-22 Sun-Ting Tsai , Zachary Smith , Pratyush Tiwary

We identify two broad types of noninvertibilities in quantum dynamical maps, one necessarily associated with CP indivisibility and one not so. We study the production of (non-)Markovian, invertible maps by the process of mixing…

Quantum Physics · Physics 2023-10-17 Vinayak Jagadish , R. Srikanth , Francesco Petruccione

The geometric phases of a two-level atom interacting with non-Markovian environments are calculated and the non-Markovian effects on the geometric phases are discussed in this paper. Three kinds of methods that describe the non-Markovian…

Quantum Physics · Physics 2008-11-10 X. L. Huang , X. X. Yi

For continuous-time Markov jump processes on irreducible networks with time-independent rate constants, we employ a transition-based formalism to express the long-time precision of a single integrated current over an observable channel in…

Statistical Mechanics · Physics 2026-05-25 Alberto Garilli , Diego Frezzato

We construct a general measure for the degree of non-Markovian behavior in open quantum systems. This measure is based on the trace distance which quantifies the distinguishability of quantum states. It represents a functional of the…

Quantum Physics · Physics 2010-01-05 Heinz-Peter Breuer , Elsi-Mari Laine , Jyrki Piilo

Learning Markov decision processes (MDPs) in the presence of the adversary is a challenging problem in reinforcement learning (RL). In this paper, we study RL in episodic MDPs with adversarial reward and full information feedback, where the…

Machine Learning · Computer Science 2022-04-21 Jiafan He , Dongruo Zhou , Quanquan Gu
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