Efficient simulation of stochastic chemical kinetics with the Stochastic Bulirsch-Stoer extrapolation method

BackgroundBiochemical systems with relatively low numbers of components must be simulated stochastically in order to capture their inherent noise. Although there has recently been considerable work on discrete stochastic solvers, there is still a need for numerical methods that are both fast and accurate. The Bulirsch-Stoer method is an established method for solving ordinary differential equations that possesses both of these qualities.ResultsIn this paper, we present the Stochastic Bulirsch-Stoer method, a new numerical method for simulating discrete chemical reaction systems, inspired by its deterministic counterpart. It is able to achieve an excellent efficiency due to the fact that it is based on an approach with high deterministic order, allowing for larger stepsizes and leading to fast simulations. We compare it to the Euler ?-leap, as well as two more recent ?-leap methods, on a number of example problems, and find that as well as being very accurate, our method is the most robust, in terms of efficiency, of all the methods considered in this paper. The problems it is most suited for are those with increased populations that would be too slow to simulate using Gillespie’s stochastic simulation algorithm. For such problems, it is likely to achieve higher weak order in the moments.ConclusionsThe Stochastic Bulirsch-Stoer method is a novel stochastic solver that can be used for fast and accurate simulations. Crucially, compared to other similar methods, it better retains its high accuracy when the timesteps are increased. Thus the Stochastic Bulirsch-Stoer method is both computationally efficient and robust. These are key properties for any stochastic numerical method, as they must typically run many thousands of simulations

The connections between Lyapunov functions for some optimization algorithms and differential equations

In this manuscript, we study the properties of a family of second-order differential equations with damping, its discretizations and their connections with accelerated optimization algorithms for $m$-strongly convex and $L$-smooth functions. In particular, using the Linear Matrix Inequality LMI framework developed by \emph{Fazlyab et. al. $(2018)$}, we derive analytically a (discrete) Lyapunov function for a two-parameter family of Nesterov optimization methods, which allows for the complete characterization of their convergence rate. In the appropriate limit, this family of methods may be seen as a discretization of a family of second-order ordinary differential equations for which we construct(continuous) Lyapunov functions by means of the LMI framework. The continuous Lyapunov functions may alternatively, be obtained by studying the limiting behaviour of their discrete counterparts. Finally, we show that the majority of typical discretizations of the family of ODEs, such as the Heavy ball method, do not possess Lyapunov functions with properties similar to those of the Lyapunov function constructed here for the Nesterov method.Comment: 21 pages, 1 figur

Wasserstein distance estimates for the distributions of numerical approximations to ergodic stochastic differential equations

We present a framework that allows for the non-asymptotic study of the 2 -Wasserstein distance between the invariant distribution of an ergodic stochastic differential equation and the distribution of its numerical approximation in the strongly log-concave case. This allows us to study in a unified way a number of different integrators proposed in the literature for the overdamped and underdamped Langevin dynamics. In addition, we analyze a novel splitting method for the underdamped Langevin dynamics which only requires one gradient evaluation per time step. Under an additional smoothness assumption on a d --dimensional strongly log-concave distribution with condition number κ , the algorithm is shown to produce with an O(κ5/4d1/4ϵ−1/2) complexity samples from a distribution that, in Wasserstein distance, is at most ϵ>0 away from the target distribution

Wasserstein distance estimates for the distributions of numerical approximations to ergodic stochastic differential equations

We present a framework that allows for the non-asymptotic study of the 2 -Wasserstein distance between the invariant distribution of an ergodic stochastic differential equation and the distribution of its numerical approximation in the strongly log-concave case. This allows us to study in a unified way a number of different integrators proposed in the literature for the overdamped and underdamped Langevin dynamics. In addition, we analyze a novel splitting method for the underdamped Langevin dynamics which only requires one gradient evaluation per time step. Under an additional smoothness assumption on a d --dimensional strongly log-concave distribution with condition number κ , the algorithm is shown to produce with an O(κ5/4d1/4ϵ−1/2) complexity samples from a distribution that, in Wasserstein distance, is at most ϵ>0 away from the target distribution

Accelerating proximal Markov chain Monte Carlo by using an explicit stabilised method

We present a highly efficient proximal Markov chain Monte Carlo methodology to perform Bayesian computation in imaging problems. Similarly to previous proximal Monte Carlo approaches, the proposed method is derived from an approximation of the Langevin diffusion. However, instead of the conventional Euler-Maruyama approximation that underpins existing proximal Monte Carlo methods, here we use a state-of-the-art orthogonal Runge-Kutta-Chebyshev stochastic approximation that combines several gradient evaluations to significantly accelerate its convergence speed, similarly to accelerated gradient optimisation methods. The proposed methodology is demonstrated via a range of numerical experiments, including non-blind image deconvolution, hyperspectral unmixing, and tomographic reconstruction, with total-variation and $\ell_1$-type priors. Comparisons with Euler-type proximal Monte Carlo methods confirm that the Markov chains generated with our method exhibit significantly faster convergence speeds, achieve larger effective sample sizes, and produce lower mean square estimation errors at equal computational budget.Comment: 28 pages, 13 figures. Accepted for publication in SIAM Journal on Imaging Sciences (SIIMS

Entropy, Ergodicity and Stem Cell Multipotency

Populations of mammalian stem cells commonly exhibit considerable cell-cell variability. However, the functional role of this diversity is unclear. Here, we analyze expression fluctuations of the stem cell surface marker Sca1 in mouse hematopoietic progenitor cells using a simple stochastic model and find that the observed dynamics naturally lie close to a critical state, thereby producing a diverse population that is able to respond rapidly to environmental changes. We propose an information-theoretic interpretation of these results that views cellular multipotency as an instance of maximum entropy statistical inference.Comment: 6 pages, 3 figure

The Forward-Backward Envelope for Sampling with the Overdamped Langevin Algorithm

In this paper, we analyse a proximal method based on the idea of forward–backward splitting for sampling from distributions with densities that are not necessarily smooth. In particular, we study the non-asymptotic properties of the Euler–Maruyama discretization of the Langevin equation, where the forward–backward envelope is used to deal with the non-smooth part of the dynamics. An advantage of this envelope, when compared to widely-used Moreu–Yoshida one and the MYULA algorithm, is that it maintains the MAP estimator of the original non-smooth distribution. We also study a number of numerical experiments that support our theoretical findings