Error bounds for dynamical spectral estimation

Autor:	Webber, Robert J., Thiede, Erik H., Dow, Douglas, Dinner, Aaron R., Weare, Jonathan
Rok vydání:	2020
Předmět:	Mathematics - Numerical Analysis Physics - Chemical Physics 65C05 60J35 65N30
Druh dokumentu:	Working Paper
DOI:	10.1137/20M1335984
Popis:	Dynamical spectral estimation is a well-established numerical approach for estimating eigenvalues and eigenfunctions of the Markov transition operator from trajectory data. Although the approach has been widely applied in biomolecular simulations, its error properties remain poorly understood. Here we analyze the error of a dynamical spectral estimation method called "the variational approach to conformational dynamics" (VAC). We bound the approximation error and estimation error for VAC estimates. Our analysis establishes VAC's convergence properties and suggests new strategies for tuning VAC to improve accuracy. Comment: 34 pages, 7 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2005.02248 Zobrazit plný text záznamu View this record from Arxiv