Matches in SemOpenAlex for { <https://semopenalex.org/work/W4286783814> ?p ?o ?g. }
Showing items 1 to 76 of
76
with 100 items per page.
- W4286783814 abstract "One approach to analyzing the dynamics of a physical system is to search for long-lived patterns in its motions. This approach has been particularly successful for molecular dynamics data, where slowly decorrelating patterns can indicate large-scale conformational changes. Detecting such patterns is the central objective of the variational approach to conformational dynamics (VAC), as well as the related methods of time-lagged independent component analysis and Markov state modeling. In VAC, the search for slowly decorrelating patterns is formalized as a variational problem solved by the eigenfunctions of the system's transition operator. VAC computes solutions to this variational problem by optimizing a linear or nonlinear model of the eigenfunctions using time series data. Here, we build on VAC's success by addressing two practical limitations. First, VAC can give poor eigenfunction estimates when the lag time parameter is chosen poorly. Second, VAC can overfit when using flexible parameterizations such as artificial neural networks with insufficient regularization. To address these issues, we propose an extension that we call integrated VAC (IVAC). IVAC integrates over multiple lag times before solving the variational problem, making its results more robust and reproducible than VAC's." @default.
- W4286783814 created "2022-07-24" @default.
- W4286783814 creator A5016587955 @default.
- W4286783814 creator A5020598676 @default.
- W4286783814 creator A5055412953 @default.
- W4286783814 creator A5070853988 @default.
- W4286783814 creator A5075498364 @default.
- W4286783814 date "2020-07-15" @default.
- W4286783814 modified "2023-10-14" @default.
- W4286783814 title "Integrated VAC: A robust strategy for identifying eigenfunctions of dynamical operators" @default.
- W4286783814 doi "https://doi.org/10.1021/acs.jpcb.0c06477" @default.
- W4286783814 hasPublicationYear "2020" @default.
- W4286783814 type Work @default.
- W4286783814 citedByCount "1" @default.
- W4286783814 crossrefType "posted-content" @default.
- W4286783814 hasAuthorship W4286783814A5016587955 @default.
- W4286783814 hasAuthorship W4286783814A5020598676 @default.
- W4286783814 hasAuthorship W4286783814A5055412953 @default.
- W4286783814 hasAuthorship W4286783814A5070853988 @default.
- W4286783814 hasAuthorship W4286783814A5075498364 @default.
- W4286783814 hasBestOaLocation W42867838141 @default.
- W4286783814 hasConcept C104317684 @default.
- W4286783814 hasConcept C11413529 @default.
- W4286783814 hasConcept C121332964 @default.
- W4286783814 hasConcept C126255220 @default.
- W4286783814 hasConcept C128803854 @default.
- W4286783814 hasConcept C154945302 @default.
- W4286783814 hasConcept C158448853 @default.
- W4286783814 hasConcept C158693339 @default.
- W4286783814 hasConcept C17020691 @default.
- W4286783814 hasConcept C185592680 @default.
- W4286783814 hasConcept C22019652 @default.
- W4286783814 hasConcept C2776135515 @default.
- W4286783814 hasConcept C28826006 @default.
- W4286783814 hasConcept C33923547 @default.
- W4286783814 hasConcept C41008148 @default.
- W4286783814 hasConcept C50644808 @default.
- W4286783814 hasConcept C55493867 @default.
- W4286783814 hasConcept C62520636 @default.
- W4286783814 hasConcept C86339819 @default.
- W4286783814 hasConceptScore W4286783814C104317684 @default.
- W4286783814 hasConceptScore W4286783814C11413529 @default.
- W4286783814 hasConceptScore W4286783814C121332964 @default.
- W4286783814 hasConceptScore W4286783814C126255220 @default.
- W4286783814 hasConceptScore W4286783814C128803854 @default.
- W4286783814 hasConceptScore W4286783814C154945302 @default.
- W4286783814 hasConceptScore W4286783814C158448853 @default.
- W4286783814 hasConceptScore W4286783814C158693339 @default.
- W4286783814 hasConceptScore W4286783814C17020691 @default.
- W4286783814 hasConceptScore W4286783814C185592680 @default.
- W4286783814 hasConceptScore W4286783814C22019652 @default.
- W4286783814 hasConceptScore W4286783814C2776135515 @default.
- W4286783814 hasConceptScore W4286783814C28826006 @default.
- W4286783814 hasConceptScore W4286783814C33923547 @default.
- W4286783814 hasConceptScore W4286783814C41008148 @default.
- W4286783814 hasConceptScore W4286783814C50644808 @default.
- W4286783814 hasConceptScore W4286783814C55493867 @default.
- W4286783814 hasConceptScore W4286783814C62520636 @default.
- W4286783814 hasConceptScore W4286783814C86339819 @default.
- W4286783814 hasLocation W42867838141 @default.
- W4286783814 hasLocation W42867838142 @default.
- W4286783814 hasOpenAccess W4286783814 @default.
- W4286783814 hasPrimaryLocation W42867838141 @default.
- W4286783814 hasRelatedWork W2018207569 @default.
- W4286783814 hasRelatedWork W2053448926 @default.
- W4286783814 hasRelatedWork W2103080191 @default.
- W4286783814 hasRelatedWork W2372980479 @default.
- W4286783814 hasRelatedWork W2950186470 @default.
- W4286783814 hasRelatedWork W3110382310 @default.
- W4286783814 hasRelatedWork W3110700750 @default.
- W4286783814 hasRelatedWork W3165925361 @default.
- W4286783814 hasRelatedWork W4387162238 @default.
- W4286783814 hasRelatedWork W3142508529 @default.
- W4286783814 isParatext "false" @default.
- W4286783814 isRetracted "false" @default.
- W4286783814 workType "article" @default.