msmbuilder.decomposition.tICA.score¶

tICA.score(sequences, y=None)¶

Score the model on new data using the generalized matrix Rayleigh quotient

Parameters:	sequences (list of array, each of shape (n_samples_i, n_features)) – Test data. A list of sequences in afeature space, each of which is a 2D array of possibily different lengths, but the same number of features.
Returns:	gmrq – Generalized matrix Rayleigh quotient. This number indicates how well the top n_timescales+1 eigenvectors of this tICA model 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)