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We propose the $S$-leaping algorithm for the acceleration of Gillespie's stochastic simulation algorithm that combines the advantages of the two main accelerated methods; the $\tau$-leaping and $R$-leaping algorithms. These algorithms are…

The behavior of some stochastic chemical reaction networks is largely unaffected by slight inaccuracies in reaction rates. We formalize the robustness of state probabilities to reaction rate deviations, and describe a formal connection…

Computational Complexity · Computer Science 2009-01-28 David Soloveichik

Motivation: The Stochastic Simulation Algorithm (SSA) has largely diffused in the field of systems biology. This approach needs many realizations for establishing statistical results on the system under study. It is very computationnally…

Computational Engineering, Finance, and Science · Computer Science 2014-04-02 Neri Mickael , Denis Mestivier

Stochasticity is a key characteristic of intracellular processes such as gene regulation and chemical signalling. Therefore, characterising stochastic effects in biochemical systems is essential to understand the complex dynamics of living…

Molecular Networks · Quantitative Biology 2019-03-04 David J. Warne , Ruth E. Baker , Matthew J. Simpson

Biological systems with intertwined feedback loops pose a challenge to mathematical modeling efforts. Moreover, rare events, such as mutation and extinction, complicate system dynamics. Stochastic simulation algorithms are useful in…

Quantitative Methods · Quantitative Biology 2018-12-10 Alfonso Landeros , Timothy Stutz , Kevin L. Keys , Alexander Alekseyenko , Janet S. Sinsheimer , Kenneth Lange , Mary Sehl

We apply the "weighted ensemble" (WE) simulation strategy, previously employed in the context of molecular dynamics simulations, to a series of systems-biology models that range in complexity from one-dimensional to a system with 354…

Molecular Networks · Quantitative Biology 2015-03-11 Rory M. Donovan , Andrew J. Sedgewick , James R. Faeder , Daniel M. Zuckerman

Continuous-time Markov chains are used to model stochastic systems where transitions can occur at irregular times, e.g., birth-death processes, chemical reaction networks, population dynamics, and gene regulatory networks. We develop a…

Machine Learning · Statistics 2022-12-13 Majerle Reeves , Harish S. Bhat

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

Astrochemical simulations are a powerful tool for revealing chemical evolution in the interstellar medium. Astrochemical calculations require efficient processing of large matrices for the chemical networks. The large chemical reaction…

Instrumentation and Methods for Astrophysics · Physics 2023-12-11 Kazutaka Motoyama , Ruben Krasnopolsky , Hsien Shang , Kento Aida , Eisaku Sakane

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

Based on the stochastic maximum principle for the partially coupled forward-backward stochastic control system (FBSCS for short), a modified method of successive approximations (MSA for short) is established for stochastic recursive optimal…

Optimization and Control · Mathematics 2022-01-11 Shaolin Ji , Rundong Xu

This paper discusses new simulation algorithms for stochastic chemical kinetics that exploit the linearity of the chemical master equation and its matrix exponential exact solution. These algorithms make use of various approximations of the…

Numerical Analysis · Computer Science 2016-09-08 Azam S. Zavar Moosavi , Adrian Sandu

A macroscopic mesoscopic, deterministic stochastic coupling strategy is proposed to accelerate the direct simulation Monte Carlo (DSMC) method for chemical reaction. First, a macroscopic synthetic equation is formulated by integrating…

Computational Physics · Physics 2026-05-14 Hong Deng , Liyan Luo , Lei Wu

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 existing literature on stochastic simulation of chemical reaction networks has a tendency to move as quickly as possible to the abstract formulation of the stochastic dynamics in terms of probabilities based on the concept of the…

Statistics Theory · Mathematics 2007-06-13 Sergey Plyasunov

Estimation of small failure probabilities is one of the most important and challenging computational problems in reliability engineering. The failure probability is usually given by an integral over a high-dimensional uncertain parameter…

Computation · Statistics 2011-10-18 Konstantin M. Zuev , James L. Beck , Siu-Kui Au , Lambros S. Katafygiotis

Biochemical reaction networks frequently consist of species evolving on multiple timescales. Stochastic simulations of such networks are often computationally challenging and therefore various methods have been developed to obtain sensible…

Molecular Networks · Quantitative Biology 2017-04-20 Jae Kyoung Kim , Grzegorz A. Rempala , Hye-Won Kang

Moment dynamics in stochastic chemical kinetics often involve an infinite chain of coupled equations, where lower-order moments depend on higher-order ones, making them analytically intractable. Moment bounding via semidefinite programming…

Optimization and Control · Mathematics 2026-04-07 Tomoki Sadatoshi , Antonis Papachristodoulou , Yutaka Hori

We present new algorithms and fast implementations to find efficient approximations for modelling stochastic processes. For many numerical computations it is essential to develop finite approximations for stochastic processes. While the…

Optimization and Control · Mathematics 2020-12-03 Kipngeno Benard Kirui , Georg Ch. Pflug , Alois Pichler

Modern signal processing (SP) methods rely very heavily on probability and statistics to solve challenging SP problems. SP methods are now expected to deal with ever more complex models, requiring ever more sophisticated computational…