MSM lag time cannot be used for variational model selection

27 Aug 2017  ·  Husic Brooke E., Pande Vijay S. ·

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...

PDF Abstract
No code implementations yet. Submit your code now

Tasks


Datasets


  Add Datasets introduced or used in this paper

Results from the Paper


  Submit results from this paper to get state-of-the-art GitHub badges and help the community compare results to other papers.

Methods


No methods listed for this paper. Add relevant methods here