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The model of chemical reaction networks is among the oldest and most widely studied and used in natural science. The model describes reactions among abstract chemical species, for instance $A + B \to C$, which indicates that if a molecule…

Data Structures and Algorithms · Computer Science 2026-02-16 Joshua Petrack , David Doty

Many multiagent dynamics, including various collective dynamics occurring on networks, can be modeled as a stochastic process in which the agents in the system change their state over time in interaction with each other. The Gillespie…

Physics and Society · Physics 2022-12-19 Naoki Masuda , Christian L. Vestergaard

Stochastic models of biochemical reaction networks are widely used to capture intrinsic noise in cellular systems. The typical formulation of these models are based on Markov processes for which there is extensive research on efficient…

Molecular Networks · Quantitative Biology 2025-12-03 Thomas P. Steele , David J. Warne

The study of biological systems witnessed a pervasive cross-fertilization between experimental investigation and computational methods. This gave rise to the development of new methodologies, able to tackle the complexity of biological…

Computational Engineering, Finance, and Science · Computer Science 2013-10-01 Daniela Besozzi , Giulio Caravagna , Paolo Cazzaniga , Marco Nobile , Dario Pescini , Alessandro Re

The stochastic simulation of large-scale biochemical reaction networks is of great importance for systems biology since it enables the study of inherently stochastic biological mechanisms at the whole cell scale. Stochastic Simulation…

Molecular Networks · Quantitative Biology 2017-10-30 Elias S. Manolakos , Elias Kouskoumvekakis

The simplest, and most common, stochastic model for population processes, including those from biochemistry and cell biology, are continuous time Markov chains. Simulation of such models is often relatively straightforward as there are…

Probability · Mathematics 2012-03-01 David F. Anderson , Masanori Koyama

Stochastic fluctuations of molecule numbers are ubiquitous in biological systems. Important examples include gene expression and enzymatic processes in living cells. Such systems are typically modelled as chemical reaction networks whose…

Quantitative Methods · Quantitative Biology 2017-01-13 David Schnoerr , Guido Sanguinetti , Ramon Grima

The stochastic simulation algorithm commonly known as Gillespie's algorithm is now used ubiquitously in the modelling of biological processes in which stochastic effects play an important role. In well-mixed scenarios at the sub-cellular…

Quantitative Methods · Quantitative Biology 2019-07-23 Christian A Yates , Matthew J Ford , Richard L Mort

The modelling and analysis of biological systems has deep roots in Mathematics, specifically in the field of ordinary differential equations (ODEs). Alternative approaches based on formal calculi, often derived from process algebras or term…

Programming Languages · Computer Science 2010-11-03 Mario Coppo , Ferruccio Damiani , Maurizio Drocco , Elena Grassi , Eva Sciacca , Salvatore Spinella , Angelo Troina

There is great potential to be explored regarding the use of agent-based modelling and simulation as an alternative paradigm to investigate early-stage cancer interactions with the immune system. It does not suffer from some limitations of…

Multiagent Systems · Computer Science 2015-06-22 Grazziela P Figueredo , Peer-Olaf Siebers , Markus R Owen , Jenna Reps , Uwe Aickelin

Discrete stochastic processes are prevalent in natural systems, with applications in physics, biochemistry, epidemiology, sociology, and finance. While analytic solutions often cannot be derived, existing simulation frameworks can generate…

Quantitative Methods · Quantitative Biology 2025-04-03 Aurelien Pelissier , Miroslav Phan , Didier Le Bail , Niko Beerenwinkel , Maria Rodriguez Martinez

In the infectious disease literature, significant effort has been devoted to studying dynamics at a single scale. For example, compartmental models describing population-level dynamics are often formulated using differential equations. In…

Populations and Evolution · Quantitative Biology 2025-04-16 Yuan Yin , Jennifer A. Flegg , Mark B. Flegg

Comprehensive simulations of the entire biochemistry of cells have great potential to help physicians treat disease and help engineers design biological machines. But such simulations must model networks of millions of molecular species and…

Molecular Networks · Quantitative Biology 2020-05-22 Arthur P. Goldberg , David R. Jefferson , John A. P. Sekar , Jonathan R. Karr

We propose a faster algorithm for individual based simulations for adaptive dynamics based on a simple modification to the standard Gillespie Algorithm for simulating stochastic birth-death processes. We provide an analytical explanation…

Populations and Evolution · Quantitative Biology 2016-01-29 Vaibhav Madhok

Chemical reaction systems with a low to moderate number of molecules are typically modeled as discrete jump Markov processes. These systems are oftentimes simulated with methods that produce statistically exact sample paths such as the…

Molecular Networks · Quantitative Biology 2015-05-13 David F. Anderson

The modelling and analysis of biological systems has deep roots in Mathematics, specifically in the field of Ordinary Differential Equations. Alternative approaches based on formal calculi, often derived from process algebras or term…

The M{\O}D computational framework implements rule-based generative chemistries as explicit transformations of graphs representing chemical structural formulae. Here, we expand M{\O}D by a stochastic simulation module that simulates the…

Molecular Networks · Quantitative Biology 2025-09-30 Erika M. Herrera Machado , Jakob L. Andersen , Rolf Fagerberg , Christoph Flamm , Daniel Merkle , Peter F. Stadler

We propose a direct numerical method to calculate the statistics of the number of transitions in stochastic processes, without having to resort to Monte Carlo calculations. The method is based on a generating function method, and arbitrary…

Statistical Mechanics · Physics 2015-05-18 Jun Ohkubo , Thomas Eggel

Compartmentalization of biochemical processes underlies all biological systems, from the organelle to the tissue scale. Theoretical models to study the interplay between noisy reaction dynamics and compartmentalization are sparse, and…

Quantitative Methods · Quantitative Biology 2022-06-08 Lorenzo Duso , Christoph Zechner

Biochemical reaction networks are often modelled using discrete-state, continuous-time Markov chains. System statistics of these Markov chains usually cannot be calculated analytically and therefore estimates must be generated via…

Quantitative Methods · Quantitative Biology 2016-04-19 Daniel Wilson , Ruth E. Baker