Determining the number of clusters in a data set

Determining the number of clusters in a data set, a quantity often labelled k as in the k-means algorithm, is a frequent problem in data clustering, and is a distinct issue from the process of actually solving the clustering problem. Determining the number of clusters in a data set, a quantity often labelled k as in the k-means algorithm, is a frequent problem in data clustering, and is a distinct issue from the process of actually solving the clustering problem. For a certain class of clustering algorithms (in particular k-means, k-medoids and expectation–maximization algorithm), there is a parameter commonly referred to as k that specifies the number of clusters to detect. Other algorithms such as DBSCAN and OPTICS algorithm do not require the specification of this parameter; hierarchical clustering avoids the problem altogether. The correct choice of k is often ambiguous, with interpretations depending on the shape and scale of the distribution of points in a data set and the desired clustering resolution of the user. In addition, increasing k without penalty will always reduce the amount of error in the resulting clustering, to the extreme case of zero error if each data point is considered its own cluster (i.e., when k equals the number of data points, n). Intuitively then, the optimal choice of k will strike a balance between maximum compression of the data using a single cluster, and maximum accuracy by assigning each data point to its own cluster. If an appropriate value of k is not apparent from prior knowledge of the properties of the data set, it must be chosen somehow. There are several categories of methods for making this decision. The elbow method looks at the percentage of variance explained as a function of the number of clusters:One should choose a number of clusters so that adding another cluster doesn't give much better modeling of the data.More precisely, if one plots the percentage of variance explained by the clusters against the number of clusters, the first clusters will add much information (explain a lot of variance), but at some point the marginal gain will drop, giving an angle in the graph. The number of clusters is chosen at this point, hence the 'elbow criterion'.This 'elbow' cannot always be unambiguously identified.Percentage of variance explained is the ratio of the between-group variance to the total variance, also known as an F-test. A slight variation of this method plots the curvature of the within group variance. The method can be traced to speculation by Robert L. Thorndike in 1953. In statistics and data mining, X-means clustering is a variation of k-means clustering that refines cluster assignments by repeatedly attempting subdivision, and keeping the best resulting splits, until a criterion such as the Akaike information criterion (AIC) or Bayesian information criterion (BIC) is reached. Another set of methods for determining the number of clusters are information criteria, such as the Akaike information criterion (AIC), Bayesian information criterion (BIC), or the Deviance information criterion (DIC) — if it is possible to make a likelihood function for the clustering model. For example: The k-means model is 'almost' a Gaussian mixture model and one can construct a likelihood for the Gaussian mixture model and thus also determine information criterion values. Rate distortion theory has been applied to choosing k called the 'jump' method, which determines the number of clusters that maximizes efficiency while minimizing error by information-theoretic standards. The strategy of the algorithm is to generate a distortion curve for the input data by running a standard clustering algorithm such as k-means for all values of k between 1 and n, and computing the distortion (described below) of the resulting clustering. The distortion curve is then transformed by a negative power chosen based on the dimensionality of the data. Jumps in the resulting values then signify reasonable choices for k, with the largest jump representing the best choice. The distortion of a clustering of some input data is formally defined as follows: Let the data set be modeled as a p-dimensional random variable, X, consisting of a mixture distribution of G components with common covariance, Γ. If we let c 1 … c K {displaystyle c_{1}ldots c_{K}} be a set of K cluster centers, with c X {displaystyle c_{X}} the closest center to a given sample of X, then the minimum average distortion per dimension when fitting the K centers to the data is: