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Validation of experimental charge-density refinement strategies: when do we overfit?

A cross-validation method is supplied to judge between various strategies in multipole refinement procedures. Its application enables straightforward detection of whether the refinement of additional parameters leads to an improvement in the model or an overfitting of the given data. For all tested...

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Dettagli Bibliografici
Pubblicato in:IUCrJ
Autori principali: Krause, Lennard, Niepötter, Benedikt, Schürmann, Christian J., Stalke, Dietmar, Herbst-Irmer, Regine
Natura: Artigo
Lingua:Inglês
Pubblicazione: International Union of Crystallography 2017
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC5571805/
https://ncbi.nlm.nih.gov/pubmed/28875029
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1107/S2052252517005103
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