In statistics, cluster analysis is the algorithmic grouping of objects into homogeneous groups based on numerical measurements. Model-based clustering based on a statistical model for the data, usually a mixture model. This has several advantages, including a principled statistical basis for clustering, and ways to choose the number of clusters, to choose the best clustering model, to assess the uncertainty of the clustering, and to identify outliers that do not belong to any group.
Model-based clustering Suppose that for each of n {\displaystyle n} observations we have data on
d {\displaystyle d} variables, denoted by y i = ( y i , 1 , … , y i , d ) {\displaystyle y_{i}=(y_{i,1},\ldots ,y_{i,d})}
for observation i {\displaystyle i} . Then model-based clustering expresses the probability density function of
y i {\displaystyle y_{i}} as a finite mixture, or weighted average of
G {\displaystyle G} component probability density functions:
p ( y i ) = ∑ g = 1 G τ g f g ( y i ∣ θ g ) , {\displaystyle p(y_{i})=\sum _{g=1}^{G}\tau _{g}f_{g}(y_{i}\mid \theta _{g}),}
where f g {\displaystyle f_{g}} is a probability density function with parameter θ g {\displaystyle \theta _{g}} , τ g {\displaystyle \tau _{g}} is the corresponding mixture probability where ∑ g = 1 G τ g = 1 {\displaystyle \sum _{g=1}^{G}\tau _{g}=1} . Then in its simplest form, model-based clustering views each component of the mixture model as a cluster, estimates the model parameters, and assigns each observation to cluster corresponding to its most likely mixture component.
Gaussian mixture model The most common model for continuous data is that f g {\displaystyle f_{g}} is a multivariate normal distribution with mean vector μ g {\displaystyle \mu _{g}}
and covariance matrix Σ g {\displaystyle \Sigma _{g}} , so that
θ g = ( μ g , Σ g ) {\displaystyle \theta _{g}=(\mu _{g},\Sigma _{g})} . This defines a Gaussian mixture model. The parameters of the model,
τ g {\displaystyle \tau _{g}} and θ g {\displaystyle \theta _{g}} for g = 1 , … , G {\displaystyle g=1,\ldots ,G} , are typically estimated by maximum likelihood estimation using the expectation-maximization algorithm (EM); see also EM algorithm and GMM model. Bayesian inference is also often used for inference about finite mixture models. The Bayesian approach also allows for the case where the number of components, G {\displaystyle G} , is infinite, using a Dirichlet process prior, yielding a Dirichlet process mixture model for clustering.
Choosing the number of clusters An advantage of model-based clustering is that it provides statistically principled ways to choose the number of clusters. Each different choice of the number of groups G {\displaystyle G} corresponds to a different mixture model. Then standard statistical model selection criteria such as the Bayesian information criterion (BIC) can be used to choose G {\displaystyle G} . The integrated completed likelihood (ICL) is a different criterion designed to choose the number of clusters rather than the number of mixture components in the model; these will often be different if highly non-Gaussian clusters are present.
Parsimonious Gaussian mixture model For data with high dimension, d {\displaystyle d} , using a full covariance matrix for each mixture component requires estimation of many parameters, which can result in a loss of precision, generalizabity and interpretability. Thus it is common to use more parsimonious component covariance matrices exploiting their geometric interpretation. Gaussian clusters are ellipsoidal, with their volume, shape and orientation determined by the covariance matrix. Consider the eigendecomposition of a matrix
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