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 – 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 in sequences.
Return type:	float

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)