Metadynamics for Transition Paths in Irreversible Dynamics

Multiscale Modeling &Simulation, Volume 22, Issue 1, Page 125-141, March 2024.
Abstract. Stochastic systems often exhibit multiple viable metastable states that are long-lived. Over very long timescales, fluctuations may push the system to transition between them, drastically changing its macroscopic configuration. In realistic systems, these transitions can happen via multiple physical mechanisms, corresponding to multiple distinct transition channels for a pair of states. In this paper, we use the fact that the transition path ensemble is equivalent to the invariant measure of a gradient flow in pathspace, which can be efficiently sampled via metadynamics. We demonstrate how this pathspace metadynamics, previously restricted to reversible molecular dynamics, is in fact very generally applicable to metastable stochastic systems, including irreversible and time-dependent ones, and allows rigorous estimation of the relative probability of competing transition paths. We showcase this approach on the study of a stochastic partial differential equation describing magnetic field reversal in the presence of advection.