Computing committor functions for the study of rare events using deep learning with importance sampling

Qianxiao Li, Bo Lin, Weiqing Ren

Abstract: The committor function is a central object of study in understanding transitions between metastable states in complex systems. However, computing the committor function for realistic systems at low temperatures is a challenging task, due to the curse of dimensionality and the scarcity of transition data. In this paper, we introduce a computational approach that overcomes these issues and achieves good performance on complex benchmark problems with rough energy landscapes. The new approach combines deep learning, importance sampling and feature engineering techniques. This establishes an alternative practical method for studying rare transition events among metastable states of complex, high dimensional systems.

Keywords: committor function, rare event, deep learning, importance sampling

TL;DR: Computing committor functions for rare events