MSM lag time cannot be used for variational model selection

Abstract

The variational principle for conformational dynamics has enabled the systematic construction of Markov state models through the optimization of hyperparameters by approximating the transfer operator. In this note we discuss why lag time of the operator being approximated must be held constant in the variational approach.

References in corpus (1)

• Variational cross-validation of slow dynamical modes in molecular kinetics

Cited by in corpus (3)

• Variational Encoding of Complex Dynamics
• Integrated VAC: A robust strategy for identifying eigenfunctions of dynamical operators
• Learning Markovian Dynamics with Spectral Maps