Skip to main content

Selecting the Number of Clusters K with a Stability Trade-off: An Internal Validation Criterion

  • Conference paper
  • First Online:
Advances in Knowledge Discovery and Data Mining (PAKDD 2023)

Part of the book series: Lecture Notes in Computer Science ((LNAI,volume 13935))

Included in the following conference series:

Abstract

Model selection is a major challenge in non-parametric clustering. There is no universally admitted way to evaluate clustering results for the obvious reason that no ground truth is available. The difficulty to find a universal evaluation criterion is a consequence of the ill-defined objective of clustering. In this perspective, clustering stability has emerged as a natural and model-agnostic principle: an algorithm should find stable structures in the data. If data sets are repeatedly sampled from the same underlying distribution, an algorithm should find similar partitions. However, stability alone is not well-suited to determine the number of clusters. For instance, it is unable to detect if the number of clusters is too small. We propose a new principle: a good clustering should be stable, and within each cluster, there should exist no stable partition. This principle leads to a novel clustering validation criterion based on between-cluster and within-cluster stability, overcoming limitations of previous stability-based methods. We empirically demonstrate the effectiveness of our criterion to select the number of clusters and compare it with existing methods. Code is available at https://github.com/FlorentF9/skstab.

A. Mourer and F. Forest—Equal contribution. Supported by ANRT CIFRE grants and Safran Aircraft Engines.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 69.99
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 89.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

References

  1. Balcan, M.F., Liang, Y.: Clustering under perturbation resilience. SIAM J. Comput. (2016)

    Google Scholar 

  2. Barton, T.: https://github.com/deric/clustering-benchmark

  3. Ben-David, S.: Clustering-what both theoreticians and practitioners are doing wrong. In: Thirty-Second AAAI Conference on Artificial Intelligence (2018)

    Google Scholar 

  4. Ben-David, S., Pál, D., Simon, H.U.: Stability of k-means clustering. In: International Conference on Computational Learning Theory (2007)

    Google Scholar 

  5. Ben-David, S., Von Luxburg, U.: Relating clustering stability to properties of cluster boundaries. In: 21st Annual Conference on Learning Theory, COLT 2008 (2008)

    Google Scholar 

  6. Ben-David, S., Von Luxburg, U., Pál, D.: A sober look at clustering stability. In: International Conference on Computational Learning Theory (2006)

    Google Scholar 

  7. Ben-David, S., Reyzin, L.: Data stability in clustering: a closer look. Theoretical Computer Science (2014)

    Google Scholar 

  8. Ben-Hur, A., Elisseeff, A., Guyon, I.: A stability based method for discovering structure in clustered data. Pacific Symposium on Biocomputing (2002)

    Google Scholar 

  9. Bubeck, S., Meila, M., Luxburg, U.V.: How the initialization affects the stability of the k-means algorithm. ESAIM - Probability and Statistics (2012)

    Google Scholar 

  10. Caliński, T., Harabasz, J.: A dendrite method for cluster analysis. Commun. Stat.(1974)

    Google Scholar 

  11. Davies, D.L., Bouldin, D.W.: A cluster separation measure. IEEE Trans. Pattern Anal. Mach. Intell. (1979)

    Google Scholar 

  12. Demšar, J.: Statistical comparisons of classifiers over multiple data sets. J. Mach. Learn. Res. (2006)

    Google Scholar 

  13. Desgraupes, B.: ClusterCrit: clustering indices. CRAN Package (2013)

    Google Scholar 

  14. Dunn, J.C.: Well-Separated clusters and optimal fuzzy partitions. J. Cybern. (1974)

    Google Scholar 

  15. Falasconi, M., Gutierrez, A., Pardo, M., Sberveglieri, G., Marco, S.: A stability based validity method for fuzzy clustering. Pattern Recogn. (2010)

    Google Scholar 

  16. Fang, Y., Wang, J.: Selection of the number of clusters via the bootstrap method. Comput. Stat. Data Anal. 56(3), 468–477 (2012)

    Article  MathSciNet  Google Scholar 

  17. Gagolewski, M., Bartoszuk, M., Cena A.G.: A new, fast, and outlier-resistant hierarchical clustering algorithm (2016)

    Google Scholar 

  18. Hamerly, G., Elkan, C.: Learning the k in k-means. In: NIPS (2004)

    Google Scholar 

  19. Hennig, C.: Cluster-wise assessment of cluster stability. Comput. Stat. Data Anal. 52(1), 258–271 (2007)

    Article  MathSciNet  Google Scholar 

  20. Hess, S., Duivesteijn, W.: K is the magic number - inferring the number of clusters through nonparametric concentration inequalities. In: EMCL-PKDD (2019)

    Google Scholar 

  21. Hofmeyr, D.P.: Degrees of freedom and model selection for k-means clustering. arXiv preprint arXiv:1806.02034 (2018)

  22. Lange, T., Roth, V., Braun, M.L., Buhmann, J.M.: Stability-based validation of clustering solutions. Neural Comput. (2004)

    Google Scholar 

  23. Maechler, M., Rousseeuw, P., Struyf, A., Hubert, M., et al.: Package ‘cluster’ (2013)

    Google Scholar 

  24. Meila, M.: How to tell when a clustering is (approximately) correct using convex relaxations. In: Advances in Neural Information Processing Systems (2018)

    Google Scholar 

  25. Möller, U., Radke, D.: A cluster validity approach based on nearest-neighbor resampling. In: Proceedings - International Conference on Pattern Recognition (2006)

    Google Scholar 

  26. Pelleg, D., Moore, A.: X-means: extending k-means with efficient estimation of the number of clusters. In: International Conference on Machine Learning (2000)

    Google Scholar 

  27. Ray, S., Turi, R.: Determination of number of clusters in k-means clustering and application in colour image segmentation. In: Proceedings of the 4th International Conference on Advances in Pattern Recognition and Digital Techniques (1999)

    Google Scholar 

  28. Rousseeuw, P.J.: Silhouettes: A graphical aid to the interpretation and validation of cluster analysis. J. Comput. Appl. Math. (1987)

    Google Scholar 

  29. Shamir, O., Tishby, N.: Cluster stability for finite samples. In: Advances in Neural Information Processing Systems (2007)

    Google Scholar 

  30. Smith, S.P., Dubes, R.: Stability of a hierarchical clustering. Pattern Recogn. (1980)

    Google Scholar 

  31. Strauss, J.S., Bartko, J.J., Carpenter, W.T.: The use of clustering techniques for the classification of psychiatric patients. British J. Psychiatry (1973)

    Google Scholar 

  32. Tibshirani, R., Walther, G., Hastie, T.: Estimating the number of clusters in a data set via the gap statistic. J. Royal Stat. Soc. Ser. B (2001)

    Google Scholar 

  33. Vijayaraghavan, A., Dutta, A., Wang, A.: Clustering stable instances of euclidean k-means. In: Advances in Neural Information Processing Systems (2017)

    Google Scholar 

  34. Von Luxburg, U.: Clustering stability: an overview. Found. Trends® Mach. Learn. (2010)

    Google Scholar 

  35. Yeung, K.Y., Haynor, D.R., Ruzzo, W.L.: Validating clustering for gene expression data. Bioinformatics (2001)

    Google Scholar 

  36. Zhao, Q., Xu, M., Fränti, P.: Extending external validity measures for determining the number of clusters. Intell. Syst. Design Appl. (2011)

    Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to Florent Forest .

Editor information

Editors and Affiliations

1 Electronic supplementary material

Below is the link to the electronic supplementary material.

Supplementary material 1 (pdf 3611 KB)

Rights and permissions

Reprints and permissions

Copyright information

© 2023 The Author(s), under exclusive license to Springer Nature Switzerland AG

About this paper

Check for updates. Verify currency and authenticity via CrossMark

Cite this paper

Mourer, A., Forest, F., Lebbah, M., Azzag, H., Lacaille, J. (2023). Selecting the Number of Clusters K with a Stability Trade-off: An Internal Validation Criterion. In: Kashima, H., Ide, T., Peng, WC. (eds) Advances in Knowledge Discovery and Data Mining. PAKDD 2023. Lecture Notes in Computer Science(), vol 13935. Springer, Cham. https://doi.org/10.1007/978-3-031-33374-3_17

Download citation

  • DOI: https://doi.org/10.1007/978-3-031-33374-3_17

  • Published:

  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-031-33373-6

  • Online ISBN: 978-3-031-33374-3

  • eBook Packages: Computer ScienceComputer Science (R0)

Publish with us

Policies and ethics