Error bounds for dynamical spectral estimation

05/05/2020

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by   Robert J. Webber, et al.

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Dynamical spectral estimation is a well-established numerical approach for estimating eigenvalues and eigenfunctions of the Markov transition operator from trajectory data. Dynamical spectral estimation has been applied for two decades in biomolecular simulation, yet 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 a new approach for tuning the lag time to improve VAC accuracy.