Simulated Tempering Method in the Infinite Switch Limit with Adaptive Weight Learning

TL;DR

This paper develops a theoretical framework for simulated tempering in the infinite switch limit, proposing an adaptive weight learning algorithm that improves sampling efficiency and accurately captures phase transitions.

Contribution

It introduces a novel infinite switch limit approach for simulated tempering, with a self-consistent algorithm for adaptive weight learning and improved sampling performance.

Findings

The infinite switch limit simplifies the equations of motion for temperature and variables.

The proposed algorithm accurately captures phase transitions in models tested.

Using continuous temperature sets outperforms discrete sets in simulated tempering.

Abstract

We investigate the theoretical foundations of the simulated tempering method and use our findings to design efficient algorithms. Employing a large deviation argument first used for replica exchange molecular dynamics [Plattner et al., J. Chem. Phys. 135:134111 (2011)], we demonstrate that the most efficient approach to simulated tempering is to vary the temperature infinitely rapidly. In this limit, we can replace the equations of motion for the temperature and physical variables by averaged equations for the latter alone, with the forces rescaled according to a position-dependent function defined in terms of temperature weights. The averaged equations are similar to those used in Gao's integrated-over-temperature method, except that we show that it is better to use a continuous rather than a discrete set of temperatures. We give a theoretical argument for the choice of the temperature weights as the reciprocal partition function, thereby relating simulated tempering to Wang-Landau sampling. Finally, we describe a self-consistent algorithm for simultaneously sampling the canonical ensemble and learning the weights during simulation. This algorithm is tested on a system of harmonic oscillators as well as a continuous variant of the Curie-Weiss model, where it is shown to perform well and to accurately capture the second-order phase transition observed in this model.