Molecular Dynamics Simulation Methods
Ensemble Adaptive Sampling Scheme (EASE)
We developed 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. This approach takes an ensemble of adaptive sampling policies and identifies the optimal policy for the next round based on current data.
Hassan Nadeem and Diwakar Shukla*, Ensemble Adaptive Sampling Scheme: Identifying an Optimal Sampling Strategy via Policy Ranking. Journal of Chemical Theory & Computation, Volume 21, Issue 9, Pages 4626–4639, 2025. Publication Link
An open-source implementation of policy ranking framework and EASE is available at https://github.com/ShuklaGroup/EASE.