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. |
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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) |