The paper introduces the "τ-leap" method as an approximate technique for accelerating stochastic simulations of chemically reacting systems. The stochastic simulation algorithm (SSA) is exact but computationally expensive for large systems. The τ-leap method allows for faster simulations by approximating the number of reactions occurring over a time interval τ, which can significantly reduce computation time while maintaining acceptable accuracy. The method is based on the assumption that the propensity functions (reaction rates) change minimally over the interval τ, allowing for the use of Poisson distributions to estimate the number of reactions.
The τ-leap method is shown to be equivalent to the chemical Langevin equation when the system size is large, and it can transition to the deterministic reaction rate equation when the system size is even larger. The paper also presents a strategy for selecting τ values that satisfy the "Leap Condition," ensuring that the approximation remains valid. This involves calculating the expected state change and ensuring that the changes in propensity functions are small.
An estimated-midpoint technique is introduced to improve the accuracy of the τ-leap method by adjusting the state used to compute the Poisson probabilities. This technique is shown to reduce errors and improve the accuracy of the simulations.
The paper demonstrates the τ-leap method on two simple model systems: an isomerization reaction and a more complex system involving multiple species and reaction channels. The results show that the τ-leap method can significantly reduce simulation time while maintaining reasonable accuracy, especially when the system size is large. The method is compared to the exact SSA and the chemical Langevin equation, showing that it provides a viable alternative for simulating large systems where exact methods are too slow. The paper concludes that the τ-leap method offers a practical way to balance accuracy and computational efficiency in the simulation of chemical systems.The paper introduces the "τ-leap" method as an approximate technique for accelerating stochastic simulations of chemically reacting systems. The stochastic simulation algorithm (SSA) is exact but computationally expensive for large systems. The τ-leap method allows for faster simulations by approximating the number of reactions occurring over a time interval τ, which can significantly reduce computation time while maintaining acceptable accuracy. The method is based on the assumption that the propensity functions (reaction rates) change minimally over the interval τ, allowing for the use of Poisson distributions to estimate the number of reactions.
The τ-leap method is shown to be equivalent to the chemical Langevin equation when the system size is large, and it can transition to the deterministic reaction rate equation when the system size is even larger. The paper also presents a strategy for selecting τ values that satisfy the "Leap Condition," ensuring that the approximation remains valid. This involves calculating the expected state change and ensuring that the changes in propensity functions are small.
An estimated-midpoint technique is introduced to improve the accuracy of the τ-leap method by adjusting the state used to compute the Poisson probabilities. This technique is shown to reduce errors and improve the accuracy of the simulations.
The paper demonstrates the τ-leap method on two simple model systems: an isomerization reaction and a more complex system involving multiple species and reaction channels. The results show that the τ-leap method can significantly reduce simulation time while maintaining reasonable accuracy, especially when the system size is large. The method is compared to the exact SSA and the chemical Langevin equation, showing that it provides a viable alternative for simulating large systems where exact methods are too slow. The paper concludes that the τ-leap method offers a practical way to balance accuracy and computational efficiency in the simulation of chemical systems.