Stability of temporal statistics in Transition Path Theory with sparse data

Abstract: Transition Path Theory (TPT) provides a rigorous statistical characterization of the ensemble of trajectories connecting directly, i.e., without detours, two disconnected (sets of) states in a Markov chain, a stochastic process that undergoes transitions from one state to another with probability depending on the state attained in the previous step. Markov chains can be constructed using trajectory data via counting of transitions between cells covering the domain spanned by trajectories. With sparse trajectory data, the use of regular cells is observed to result in unstable estimates of the total duration of transition paths. Using Voronoi cells resulting from k-means clustering of the trajectory data, we obtain stable estimates of this TPT statistic, which is generalized to frame the remaining duration of transition paths, a new TPT statistic suitable for investigating connectivity.