Coupling from the Past for the Stochastic Simulation of Chemical Reaction Networks

Abstract

Chemical reaction networks (CRNs) are fundamental computational models used to study the behavior of chemical reactions in well-mixed solutions. They have been used extensively to model a broad range of biological systems, and are primarily used when the more traditional model of deterministic continuous mass action kinetics is invalid due to small molecular counts. We present a perfect sampling algorithm to draw error-free samples from the stationary distributions of stochastic models for coupled, linear chemical reaction networks. The state spaces of such networks are given by all permissible combinations of molecular counts for each chemical species, and thereby grow exponentially with the numbers of species in the network. To avoid simulations involving large numbers of states, we propose a subset of chemical species such that coupling of paths started from these states guarantee coupling of paths started from all states in the state space and we show for the well-known Reversible Michaelis-Menten model that the subset does in fact guarantee perfect draws from the stationary distribution of interest. We compare solutions computed in two ways with this algorithm to those found analytically using the chemical master equation and we compare the distribution of coupling times for the two simulation approaches.