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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...

Deskribapen osoa

Gorde:
Xehetasun bibliografikoak
Argitaratua izan da:IUCrJ
Egile Nagusiak: Krause, Lennard, Niepötter, Benedikt, Schürmann, Christian J., Stalke, Dietmar, Herbst-Irmer, Regine
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: International Union of Crystallography 2017
Gaiak:
Sarrera elektronikoa: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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