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 : float

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.

References

[R24]

McGibbon, R. T. and V. S. Pande, “Variational cross-validation of slow dynamical modes in molecular kinetics” J. Chem. Phys. 142, 124105 (2015)