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Note: MSM lag time cannot be used for variational model selection
The variational principle for conformational dynamics has enabled the systematic construction of Markov state models through the optimization of hyperparameters by approximating the transfer operator. In this note, we discuss why the lag time of the operator being approximated must be held constant...
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| Veröffentlicht in: | J Chem Phys |
|---|---|
| Hauptverfasser: | , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
AIP Publishing LLC
2017
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5669980/ https://ncbi.nlm.nih.gov/pubmed/29117698 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5002086 |
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