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Here, we utilize the VAMP-2 score, which maximizes the kinetic variance contained in the features~\cite{kinetic-maps}.
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We should always evaluate the score in a cross-validated manner to ensure that we neither include too few features (under-fitting) or too many features (over-fitting)~\cite{gmrq,vamp-preprint}.
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To choose among three different molecular features reflecting protein structure,
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we compute the (cross-validated) VAMP-2 score (Notebook 00).
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we compute the (cross-validated) VAMP-2 score (notebook 00).
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Although we cannot MSM optimize lag times with a variational score\cite{husic2017note}, such as VAMP-2,
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it is important to ensure that properties that we optimize are robust as a function of lag time.
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Consequently, we compute the VAMP-2 score at several lag times (Notebook 00).
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Consequently, we compute the VAMP-2 score at several lag times (notebook 00).
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We find that the relative rankings of the different molecular features are highly robust as a function of lag time.
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We show one example of this ranking and the absolute VAMP-2 scores for lag time~$0.5$~ns in Fig.~\ref{fig:io-to-tica}b.
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We find that backbone torsions contain more kinetic variance than the backbone heavy atom positions or the distances between them (Fig.~\ref{fig:io-to-tica}b).
@@ -584,7 +584,7 @@ \subsection{Modeling large systems}
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This problem may be mitigated by choosing a more specific set of features.
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Additional technical challenges for large systems include high demands on memory and computation time;
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we explain how to deal with those in the tutorials (Notebook 00 and 02).
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we explain how to deal with those in the tutorials (notebooks~00 and~01).
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More details on how to model complex systems with the techniques presented here are described, e.g., by~\cite{plattner_protein_2015,plattner_complete_2017}.
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