Exploration vs Convergence Speed in Adaptive-Bias Enhanced Sampling.

Abstract

In adaptive-bias enhanced sampling methods, a bias potential is added to the system to drive transitions between metastable states. The bias potential is a function of a few collective variables and is gradually modified according to the underlying free energy surface. We show that when the collective variables are suboptimal, there is an exploration–convergence tradeoff, and one must choose between a quickly converging bias that will lead to fewer transitions or a slower to converge bias that can explore the phase space more efficiently but might require a much longer time to produce an accurate free energy estimate. The recently proposed on-the-fly probability enhanced sampling (OPES) method focuses on fast convergence, but there are cases where fast exploration is preferred instead. For this reason, we introduce a new variant of the OPES method that focuses on quickly escaping metastable states at the expense of convergence speed. We illustrate the benefits of this approach in prototypical systems and show that it outperforms the popular metadynamics method.