Matches in SemOpenAlex for { <https://semopenalex.org/work/W3100126695> ?p ?o ?g. }
- W3100126695 abstract "We propose a cross-entropy minimization method for finding the reaction coordinate from a large number of collective variables in complex molecular systems. This method is an extension of the likelihood maximization approach describing the committor function with a sigmoid. By design, the reaction coordinate as a function of various collective variables is optimized such that the distribution of the committor $p_mathrm{B}^*$ values generated from molecular dynamics simulations can be described in a sigmoidal manner. We also introduce the $L_2$-norm regularization used in the machine learning field to prevent overfitting when the number of considered collective variables is large. The current method is applied to study the isomerization of alanine dipeptide in vacuum, where 45 dihedral angles are used as candidate variables. The regularization parameter is determined by cross-validation using training and test datasets. It is demonstrated that the optimal reaction coordinate involves important dihedral angles, which are consistent with the previously reported results. Furthermore, the points with $p_mathrm{B}^*sim 0.5$ clearly indicate a separatrix distinguishing reactant and product states on the potential of mean force using the extracted dihedral angles." @default.
- W3100126695 created "2020-11-23" @default.
- W3100126695 creator A5026054733 @default.
- W3100126695 creator A5041438297 @default.
- W3100126695 creator A5042264245 @default.
- W3100126695 creator A5047781997 @default.
- W3100126695 creator A5054735430 @default.
- W3100126695 date "2020-08-05" @default.
- W3100126695 modified "2023-10-16" @default.
- W3100126695 title "Learning reaction coordinates via cross-entropy minimization: Application to alanine dipeptide" @default.
- W3100126695 cites W1031578623 @default.
- W3100126695 cites W1970440715 @default.
- W3100126695 cites W1975184558 @default.
- W3100126695 cites W1989754664 @default.
- W3100126695 cites W1993177346 @default.
- W3100126695 cites W1993542065 @default.
- W3100126695 cites W1994633233 @default.
- W3100126695 cites W1998404217 @default.
- W3100126695 cites W1999504668 @default.
- W3100126695 cites W2002413701 @default.
- W3100126695 cites W2009238929 @default.
- W3100126695 cites W2011242225 @default.
- W3100126695 cites W2012306680 @default.
- W3100126695 cites W2017722130 @default.
- W3100126695 cites W2017812277 @default.
- W3100126695 cites W2028660585 @default.
- W3100126695 cites W2029778093 @default.
- W3100126695 cites W2030287502 @default.
- W3100126695 cites W2032472136 @default.
- W3100126695 cites W2040809566 @default.
- W3100126695 cites W2044472996 @default.
- W3100126695 cites W2051116535 @default.
- W3100126695 cites W2064500709 @default.
- W3100126695 cites W2088544928 @default.
- W3100126695 cites W2091983181 @default.
- W3100126695 cites W2099490136 @default.
- W3100126695 cites W2103607079 @default.
- W3100126695 cites W2112191384 @default.
- W3100126695 cites W2114088409 @default.
- W3100126695 cites W2124349166 @default.
- W3100126695 cites W2130390906 @default.
- W3100126695 cites W2138028869 @default.
- W3100126695 cites W2142506069 @default.
- W3100126695 cites W2144288821 @default.
- W3100126695 cites W2145326890 @default.
- W3100126695 cites W2149655632 @default.
- W3100126695 cites W2163845030 @default.
- W3100126695 cites W2318804409 @default.
- W3100126695 cites W2325874010 @default.
- W3100126695 cites W2326170450 @default.
- W3100126695 cites W2330397429 @default.
- W3100126695 cites W2341303730 @default.
- W3100126695 cites W2516315490 @default.
- W3100126695 cites W2517493492 @default.
- W3100126695 cites W2749188715 @default.
- W3100126695 cites W2783221344 @default.
- W3100126695 cites W2802119050 @default.
- W3100126695 cites W2896638470 @default.
- W3100126695 cites W2898020971 @default.
- W3100126695 cites W2939536580 @default.
- W3100126695 cites W3011731757 @default.
- W3100126695 cites W3014478394 @default.
- W3100126695 cites W3098321015 @default.
- W3100126695 doi "https://doi.org/10.1063/5.0009066" @default.
- W3100126695 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32770909" @default.
- W3100126695 hasPublicationYear "2020" @default.
- W3100126695 type Work @default.
- W3100126695 sameAs 3100126695 @default.
- W3100126695 citedByCount "20" @default.
- W3100126695 countsByYear W31001266952020 @default.
- W3100126695 countsByYear W31001266952021 @default.
- W3100126695 countsByYear W31001266952022 @default.
- W3100126695 countsByYear W31001266952023 @default.
- W3100126695 crossrefType "journal-article" @default.
- W3100126695 hasAuthorship W3100126695A5026054733 @default.
- W3100126695 hasAuthorship W3100126695A5041438297 @default.
- W3100126695 hasAuthorship W3100126695A5042264245 @default.
- W3100126695 hasAuthorship W3100126695A5047781997 @default.
- W3100126695 hasAuthorship W3100126695A5054735430 @default.
- W3100126695 hasBestOaLocation W31001266952 @default.
- W3100126695 hasConcept C106301342 @default.
- W3100126695 hasConcept C112887158 @default.
- W3100126695 hasConcept C121332964 @default.
- W3100126695 hasConcept C121864883 @default.
- W3100126695 hasConcept C126255220 @default.
- W3100126695 hasConcept C147597530 @default.
- W3100126695 hasConcept C154945302 @default.
- W3100126695 hasConcept C185592680 @default.
- W3100126695 hasConcept C22019652 @default.
- W3100126695 hasConcept C2776135515 @default.
- W3100126695 hasConcept C2776330181 @default.
- W3100126695 hasConcept C2779138802 @default.
- W3100126695 hasConcept C28826006 @default.
- W3100126695 hasConcept C32909587 @default.
- W3100126695 hasConcept C33923547 @default.
- W3100126695 hasConcept C41008148 @default.
- W3100126695 hasConcept C50644808 @default.
- W3100126695 hasConcept C515207424 @default.
- W3100126695 hasConcept C55493867 @default.
- W3100126695 hasConcept C59593255 @default.