Iterative Neural Variational Solver of Committor Function in Under-damped Langevin Dynamics
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 Kol...
| Authors | Tiejun Li, Zhaoqi Liu, Xiang Zhou |
|---|---|
| Primary category | physics.comp-ph |
| Published | 29 July 2026 |
| Last updated at source | 29 July 2026 |
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