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Atomic-level simulations are widely used to study biomolecules and their dynamics. A common goal in such studies is to compare simulations of a molecular system under several conditions -- for example, with various mutations or bound…

Biomolecules · Quantitative Biology 2025-01-07 Martin Vögele , Neil J. Thomson , Sang T. Truong , Jasper McAvity , Ulrich Zachariae , Ron O. Dror

Collective organization in matter plays a significant role in its expressed physical properties. Typically, it is detected via an order parameter, appropriately defined for each given system's observed emergent patterns. Recent developments…

Statistical Mechanics · Physics 2016-08-16 V. S. Vijayaraghavan , R. G. James , J. P. Crutchfield

Efficient and accurate learning of constitutive laws is crucial for accurately predicting the mechanical behavior of materials under complex loading conditions. Accurate model calibration hinges on a delicate interplay between the…

Computational Engineering, Finance, and Science · Computer Science 2025-06-24 Royal C. Ihuaenyi , Wei Li , Martin Z. Bazant , Juner Zhu

The act of describing how a physical process changes a system is the basis for understanding observed phenomena. For quantum-mechanical processes in particular, the affect of processes on quantum states profoundly advances our knowledge of…

Quantum Physics · Physics 2017-10-20 Jen-Hsiang Hsieh , Shih-Hsuan Chen , Che-Ming Li

Chemical equilibrium is fully characterized by thermodynamics, while the rates of chemical reactions can be calculated for ideal solutions by using mass-action equations. The evaluation of the rates of reactions in a non-ideal system is…

Chemical Physics · Physics 2025-01-20 Doriano Brogioli , Fabio La Mantia

We numerically and analytically investigate the behavior of a non-equilibrium phase transition in the second Schl\"ogl autocatalytic reaction scheme. Our model incorporates both an interaction-induced phase separation and a bifurcation in…

Statistical Mechanics · Physics 2023-11-02 Reda Tiani , Uwe C. Täuber

The analysis of cyber-physical systems (CPS) is challenging due to the large state space and the continuous changes occurring in their constituent parts. Design practices favor modularity to help reducing this complexity. In a previous…

Logic in Computer Science · Computer Science 2022-08-03 Benjamin Lion , Farhad Arbab , Carolyn Talcott

One-dimensional reaction-diffusion systems are mapped through a similarity transformation onto integrable (and a priori non-stochastic) quantum chains. Time-dependent properties of these chemical models can then be found exactly. The…

Statistical Mechanics · Physics 2009-10-28 Malte Henkel , Enzo Orlandini , Jaime Santos

We propose a universal approach for analysis and fast simulations of stiff stochastic biochemical kinetics networks, which rests on elimination of fast chemical species without a loss of information about mesoscopic, non-Poissonian…

Molecular Networks · Quantitative Biology 2009-07-07 N. A. Sinitsyn , Nicolas Hengartner , Ilya Nemenman

Automation is becoming ubiquitous in all laboratory activities, leading towards precisely defined and codified laboratory protocols. However, the integration between laboratory protocols and mathematical models is still lacking. Models…

Quantitative Methods · Quantitative Biology 2021-11-30 Luca Cardelli , Marta Kwiatkowska , Luca Laurenti

Statistical models provide a powerful and useful class of approximations for calculating reaction rates by bypassing the need for detailed, and often difficult, dynamical considerations. Such approaches invariably invoke specific…

Chemical Physics · Physics 2020-04-01 Sourav Karmakar , Pankaj Kumar Yadav , Srihari Keshavamurthy

Partial equilibrium approximation (PEA) and quasi-steady-state approximation (QSSA) are two classical methods for reducing complex macroscopic chemical reactions into simple computable ones. Previous studies mainly focus on the accuracy of…

Chemical Physics · Physics 2023-08-15 Liangrong Peng , Liu Hong

We formulate and analyze a general class of stochastic dynamic games with asymmetric information arising in dynamic systems. In such games, multiple strategic agents control the system dynamics and have different information about the…

Computer Science and Game Theory · Computer Science 2015-10-26 Yi Ouyang , Hamidreza Tavafoghi , Demosthenis Teneketzis

We study the informational underpinnings of thermodynamics and statistical mechanics, using an abstract framework, general probabilistic theories, capable of describing arbitrary physical theories. This allows one to abstract the…

Quantum Physics · Physics 2019-01-25 Carlo Maria Scandolo

(abridged) In this paper, we present the issues we consider as essential as far as the statistical mechanics of finite systems is concerned. In particular, we emphasis our present understanding of phase transitions in the framework of…

Statistical Mechanics · Physics 2012-02-20 P. Chomaz , F. Gulminelli

In chemical engineering, process data are expensive to acquire, and complex phenomena are difficult to fully model. We explore the use of physics-informed neural networks (PINNs) for modeling dynamic processes with incomplete mechanistic…

Machine Learning · Computer Science 2024-10-01 Mehmet Velioglu , Song Zhai , Sophia Rupprecht , Alexander Mitsos , Andreas Jupke , Manuel Dahmen

Biochemical reaction networks are widely applied across scientific disciplines to model complex dynamic systems. We investigate the diffusion approximation of reaction networks with mass-action kinetics, focusing on the identifiability of…

Probability · Mathematics 2026-04-29 Louis Faul , Linard Hoessly , Panqiu Xia

This paper proposes a structural and dynamical framework for modeling cognitive processes within a cybernetic perspective. Cognitive states are represented as elements of a state space evolving through an iterative update rule of the form…

Artificial Intelligence · Computer Science 2026-05-26 Carlo Cattani , Dioneia Motta Monte-Serrat

Identifying the relevant coarse-grained degrees of freedom in a complex physical system is a key stage in developing powerful effective theories in and out of equilibrium. The celebrated renormalization group provides a framework for this…

Statistical Mechanics · Physics 2024-11-27 Doruk Efe Gökmen , Zohar Ringel , Sebastian D. Huber , Maciej Koch-Janusz

We review some connections between quantum information and statistical mechanics. We focus on three sets of results for classical spin models. First, we show that the partition function of all classical spin models (including models in…

Quantum Physics · Physics 2013-12-23 Gemma De las Cuevas