Visual interpretation of kernel-based prediction models

Katja Hansen, David Baehrens, Timon Schroeter, Matthias Rupp, Klaus Muller

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

Statistical models are frequently used to estimate molecular properties, e.g., to establish quantitative structure-activity and structure-property relationships. For such models, interpretability, knowledge of the domain of applicability, and an estimate of confidence in the predictions are essential. We develop and validate a method for the interpretation of kernel-based prediction models. As a consequence of interpretability, the method helps to assess the domain of applicability of a model, to judge the reliability of a prediction, and to determine relevant molecular features. Increased interpretability also facilitates the acceptance of such models. Our method is based on visualization: For each prediction, the most contributing training samples are computed and visualized. We quantitatively show the effectiveness of our approach by conducting a questionnaire study with 71 participants, resulting in significant improvements of the participants' ability to distinguish between correct and incorrect predictions of a Gaussian process model for Ames mutagenicity.

Original languageEnglish
Pages (from-to)817-826
Number of pages10
JournalMolecular Informatics
Volume30
Issue number9
DOIs
Publication statusPublished - 2011 Sep 1
Externally publishedYes

Keywords

  • Confidence estimation
  • Domain of applicability
  • Kernel-based learning
  • QSAR
  • QSPR

ASJC Scopus subject areas

  • Organic Chemistry
  • Computer Science Applications
  • Drug Discovery
  • Molecular Medicine
  • Structural Biology

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  • Cite this

    Hansen, K., Baehrens, D., Schroeter, T., Rupp, M., & Muller, K. (2011). Visual interpretation of kernel-based prediction models. Molecular Informatics, 30(9), 817-826. https://doi.org/10.1002/minf.201100059