ArticleIUCrJ2017
Validation of experimental charge-density refinement strategies: when do we overfit?
Article in IUCrJ, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
13 citing papers in PubMed.
- From atoms to a data bank: optimizing transferability of electron-density symmetry.Acta crystallographica. Section A, Foundations and advances · 2026Article
- Charge Density and Magnetic Properties in Cobalt(II) Single-Molecule Magnets: Impact of Ligand Substitution.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- In data we trust: X-ray diffraction experiments for charge density investigations.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2023Article
- Synchrotron X-ray Electron Density Analysis of Chemical Bonding in the Graphitic Carbon Nitride Precursor Melamine.Chemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
- The Effects of Chemical Bonding at Subatomic Resolution: A Case Study on α-Boron.Molecules (Basel, Switzerland) · 2021Article
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- Tetraimido Sulfuric Acid HAngewandte Chemie (International ed. in English) · 2021Article
- Structure-Based Virtual Screening, Molecular Dynamics and Binding Free Energy Calculations of Hit Candidates as ALK-5 Inhibitors.Molecules (Basel, Switzerland) · 2020Article
- New Insights into the Catalytic Activity of Cobalt Orthophosphate CoChemistry (Weinheim an der Bergstrasse, Germany) · 2019Article
- A method to estimate statistical errors of properties derived from charge-density modelling.Acta crystallographica. Section A, Foundations and advances · 2018Article
- Benchmarking lithium amideChemical science · 2018Article
- Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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 data sets it was possible to prove that the multipole parameters of atoms in comparable chemical environments should be constrained to be identical. In an automated approach, this method additionally delivers parameter distributions of
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.