Neural mode jump Monte Carlo.

Markov chain Monte Carlo methods are a powerful tool for sampling equilibrium configurations in complex systems. One problem these methods often face is slow convergence over large energy barriers. In this work, we propose a novel method that increases convergence in systems composed of many metastable states. This method aims to connect metastable regions directly using generative neural networks in order to propose new configurations in the Markov chain and optimizes the acceptance probability of large jumps between modes in the configuration space. We provide a comprehensive theory as well as a training scheme for the network and demonstrate the method on example systems.