Ensemble Adaptive Sampling Scheme: Identifying an Optimal Sampling Strategy via Policy Ranking
Published in Journal of Chemical Theory and Computation, 2025
Recommended citation: Hassan Nadeem, and Diwakar Shukla J. Chem. Theory Comput. 2025, 21, 9, 4626–4639 DOI: 10.1021/acs.jctc.4c01488 https://pubs.acs.org/doi/abs/10.1021/acs.jctc.4c01488
Abstract
Efficient sampling in biomolecular simulations is critical for accurately capturing the complex dynamic behaviors of biological systems. Adaptive sampling techniques aim to improve efficiency by focusing computational resources on the most relevant regions of the phase space. In this work, we present a framework for identifying the optimal sampling policy through metric-driven ranking. Our approach systematically evaluates the policy ensemble and ranks the policies based on their ability to explore the conformational space effectively. Through a series of biomolecular simulation case studies, we demonstrate that the choice of a different adaptive sampling policy at each round significantly outperforms single policy sampling, leading to faster convergence and improved sampling performance. This approach takes an ensemble of adaptive sampling policies and identifies the optimal policy for the next round based on current data. Beyond presenting this ensemble view of adaptive sampling, we also propose two sampling algorithms that approximate this ranking framework on the fly. The modularity of this framework allows incorporation of any adaptive sampling policy, making it versatile and suitable as a comprehensive adaptive sampling scheme. 