Iterative Neural Variational Solver of Committor Function in Under-damped Langevin Dynamics

Abstract

The committor function describes the probability that a stochastic dynamical system, while transitioning between two metastable states, will first reach one state rather than the other. It is a central object in transition path theory, providing the accurate reaction rate and the characterization of the transition mechanism through reactive probability flux and the transition state ensemble. While the numerical methods for this function are well studied for over-damped Langevin dynamics where the friction damping coefficient goes to infinity, its computation in the general under-damped case remains an open challenge due to the lack of a variational structure in the underlying backward Kolmogorov equation. This restricts the quantitative investigation of the impact of the finite damping coefficient on rare transitions in real systems. In this work, by decomposing the infinitesimal generator of the underdamped Langevin dynamics into a self-adjoint and a skew-adjoint part, we develop an iterative scheme in which each subproblem has a variational form and can be solved efficiently using neural networks. Fundamentally, this approach can be viewed as a generalized Concus-Golub-Widlund (CGW) splitting method and each subproblem has a variational form, which can be solved efficiently. This iterative scheme also has the flexibility of introducing a preconditioning operator associated with a new overdamped Langevin dynamics, which naturally leads to the design of enhanced adaptive sampling for the subproblems. We validate the efficiency and accuracy of our method on benchmark systems including a one-dimensional double-well potential, the Muller-Brown potential, and alanine dipeptide. The proposed iterative variational framework provides a practical and extensible numerical tool for probing rare transition events in Langevin dynamics across varying damping coefficients.