Analysis and optimization of weighted ensemble sampling
Numerical Analysis
2018-10-17 v3 Chemical Physics
Abstract
We give a mathematical framework for weighted ensemble (WE) sampling, a binning and resampling technique for efficiently computing probabilities in molecular dynamics. We prove that WE sampling is unbiased in a very general setting that includes adaptive binning. We show that when WE is used for stationary calculations in tandem with a coarse model, the coarse model can be used to optimize the allocation of replicas in the bins.
Cite
@article{arxiv.1609.05887,
title = {Analysis and optimization of weighted ensemble sampling},
author = {David Aristoff},
journal= {arXiv preprint arXiv:1609.05887},
year = {2018}
}
Comments
22 pages, 3 figures