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manuscript/manuscript.tex

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@@ -436,9 +436,9 @@ \subsection{MSM estimation and validation}
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The solid lines refer to the maximum likelihood result while the dashed lines show the ensemble mean computed with a Bayesian sampling procedure~\cite{ben-rev-msm}.
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The black line (marking equality of timescale and lag time) with grey area indicates the timescale horizon below which the MSM cannot resolve processes.
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As implied timescales are well-converged at $\tau=\SI{0.5}{\nano\second}$, this lag time is chosen for subsequent MSM estimation.
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(b)~Chapman-Kolmogorov test computed using an MSM estimated with lag time $\tau=\SI{0.5}{\nano\second}$ assuming~5 metastable states.
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(b)~CK test computed using an MSM estimated with lag time $\tau=\SI{0.5}{\nano\second}$ assuming~5 metastable states.
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Predictions from this model agree with higher lag time estimates within confidence intervals.
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Implied timescales convergence as well as a passing Chapman-Kolmogorov test are a necessary condition in MSM validation.
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Implied timescales convergence as well as a passing CK test are a necessary condition in MSM validation.
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In both panels, the (non-grey) shaded areas indicate~\SI{95}{\percent} confidence intervals computed with the aforementioned Bayesian sampling procedure.}
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\label{fig:its-and-ck}
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\end{figure}
@@ -449,7 +449,7 @@ \subsection{MSM estimation and validation}
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In our example, we find that the four slowest ITS converge quickly and are constant within a \SI{95}{\percent} confidence interval for lag times above~\SI{0.5}{\nano\second} (Fig.~\ref{fig:its-and-ck}a).
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Using this lag time we can now estimate a (Bayesian) MSM with $\tau=\SI{0.5}{\nano\second}$.
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To test the validity of our MSM, we perform a Chapman-Kolmogorov (CK) test.
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To test the validity of our MSM, we perform a CK test.
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Visualizing the full transition probability matrix $T$ is difficult;
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we therefore coarse-grain $T$ into a smaller number of metastable states before performing the test.
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An appropriate number of metastable states can be chosen by identifying a relatively large gap in the ITS plot.

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