Micro-macro consistency in multiscale modeling: Score-based model assisted sampling of fast/slow dynamical systems

Abstract

A valuable step in the modeling of multiscale dynamical systems in fields such as computational chemistry, biology, and materials science is the representative sampling of the phase space over long time scales of interest; this task is not, however, without challenges. For example, the long term behavior of a system with many degrees of freedom often cannot be efficiently computationally explored by direct dynamical simulation; such systems can often become trapped in local free energy minima. In the study of physics-based multi-time-scale dynamical systems, techniques have been developed for enhancing sampling in order to accelerate exploration beyond free energy barriers. On the other hand, in the field of machine learning (ML), a generic goal of generative models is to sample from a target density, after training on empirical samples from this density. Score-based generative models (SGMs) have demonstrated state-of-the-art capabilities in generating plausible data from target training distributions. Conditional implementations of such generative models have been shown to exhibit significant parallels with long-established—and physics-based—solutions to enhanced sampling. These physics-based methods can then be enhanced through coupling with the ML generative models, complementing the strengths and mitigating the weaknesses of each technique. In this work, we show that SGMs can be used in such a coupling framework to improve sampling in multiscale dynamical systems.