Convergent discretisation schemes for transition path theory for diffusion processes.

Abstract

In the analysis of metastable diffusion processes, Transition Path Theory (TPT) provides a way to quantify the probability of observing a given transition between two disjoint metastable subsets of state space. However, many TPT-based methods for diffusion processes compute the primary objects from TPT, such as the committor and probability current, by solving partial differential equations. The computational performance of these methods is limited by the need for mesh-based computations, the need to estimate the coefficients of the stochastic differential equation that defines the diffusion process, and the use of Markovian processes to approximate the diffusion process. We propose a Monte Carlo method for approximating the primary objects from TPT from sample trajectory data of the diffusion process, without estimating drift or diffusion coefficients. We discretise the state space of the diffusion process using Voronoi tessellations and construct a non-Markovian jump process on the dual Delaunay graph. For the jump process, we define committors, probability currents, and streamlines, and use these to define piecewise constant approximations of the corresponding objects from TPT for diffusion processes. Rigorous error bounds and convergence theorems establish the validity of our approach. A comparison of our method with TPT for Markov chains (Metzner et al., Multiscale Model Simul. 2009) on a triple-well 2D potential provides proof of principle.