msmbuilder.msm.MarkovStateModel.score¶
-
MarkovStateModel.
score
(sequences, y=None)¶ Score the model on new data using the generalized matrix Rayleigh quotient
Parameters: - sequences : list of array-like
List of sequences, or a single sequence. Each sequence should be a 1D iterable of state labels. Labels can be integers, strings, or other orderable objects.
Returns: - gmrq : float
Generalized matrix Rayleigh quotient. This number indicates how well the top
n_timescales+1
eigenvectors of this MSM perform as slowly decorrelating collective variables for the new data insequences
.
References
[1] McGibbon, R. T. and V. S. Pande, “Variational cross-validation of slow dynamical modes in molecular kinetics” J. Chem. Phys. 142, 124105 (2015)