David Aristoff, Juan M. Bello-Rivas, Ron Elber
We give a mathematical framework for Exact Milestoning, a recently introduced algorithm for mapping a continuous time stochastic process into a Markov chain or semi-Markov process that can be efficiently simulated and analyzed. We generalize the setting of Exact Milestoning and give explicit error bounds for the error in the Milestoning equation for mean first passage times.
David Aristoff
An algorithm is proposed for computing equilibrium averages of Markov chains which suffer from metastability -- the tendency to remain in one or more subsets of state space for long time intervals. The algorithm, called the parallel replica method (or ParRep), uses many parallel processors to explore these subsets more efficiently. Numerical simulations on a simple model demonstrate consistency of the method. A proof of consistency is given in an idealized setting. The parallel replica method can be considered a generalization of A.F. Voter's parallel replica dynamics, originally developed to efficiently simulate metastable Langevin stochastic dynamics.
David Aristoff
We study the Parallel Replica Dynamics in a general setting. We introduce a trajectory fragment framework that can be used to design and prove consistency of Parallel Replica algorithms for generic Markov processes. We use our framework to formulate a novel condition that guarantees an asynchronous algorithm is consistent. Exploiting this condition and our trajectory fragment framework, we present new synchronous and asynchronous Parallel Replica algorithms for piecewise deterministic Markov processes.
Ting Wang, Petr Plecháč, David Aristoff
We propose two algorithms for simulating continuous time Markov chains in the presence of metastability. We show that the algorithms correctly estimate, under the ergodicity assumption, stationary averages of the process. Both algorithms, based on the idea of the parallel replica method, use parallel computing in order to explore metastable sets more efficiently. The algorithms require no assumptions on the Markov chains beyond ergodicity and the presence of identifiable metastability. In particular, there is no assumption on reversibility. For simpler illustration of the algorithms, we assume that a synchronous architecture is used throughout of the paper. We present error analyses, as well as numerical simulations on multi-scale stochastic reaction network models in order to demonstrate consistency of the method and its efficiency.
David Aristoff
We give a mathematical framework for weighted ensemble (WE) sampling, a binning and resampling technique for efficiently computing probabilities in molecular dynamics. We prove that WE sampling is unbiased in a very general setting that includes adaptive binning. We show that when WE is used for stationary calculations in tandem with a coarse model, the coarse model can be used to optimize the allocation of replicas in the bins.