smile.clustering

Class KMeans

java.lang.Object

smile.clustering.PartitionClustering

smile.clustering.CentroidClustering<double[],double[]>

smile.clustering.KMeans

All Implemented Interfaces:

java.io.Serializable, java.lang.Comparable<CentroidClustering<double[],double[]>>

public class KMeans
extends CentroidClustering<double[],double[]>

K-Means clustering. The algorithm partitions n observations into k clusters in which each observation belongs to the cluster with the nearest mean. Although finding an exact solution to the k-means problem for arbitrary input is NP-hard, the standard approach to finding an approximate solution (often called Lloyd's algorithm or the k-means algorithm) is used widely and frequently finds reasonable solutions quickly.

K-means has a number of interesting theoretical properties. First, it partitions the data space into a structure known as a Voronoi diagram. Second, it is conceptually close to nearest neighbor classification, and as such is popular in machine learning. Third, it can be seen as a variation of model based clustering, and Lloyd's algorithm as a variation of the EM algorithm.

However, the k-means algorithm has at least two major theoretic shortcomings:

• First, it has been shown that the worst case running time of the algorithm is super-polynomial in the input size.
• Second, the approximation found can be arbitrarily bad with respect to the objective function compared to the optimal learn. Therefore, it is common to run multiple times with different random initializations.

In this implementation, we use k-means++ which addresses the second of these obstacles by specifying a procedure to initialize the cluster centers before proceeding with the standard k-means optimization iterations. With the k-means++ initialization, the algorithm is guaranteed to find a solution that is O(log k) competitive to the optimal k-means solution.

We also use k-d trees to speed up each k-means step as described in the filter algorithm by Kanungo, et al.

K-means is a hard clustering method, i.e. each observation is assigned to a specific cluster. In contrast, soft clustering, e.g. the Expectation-Maximization algorithm for Gaussian mixtures, assign observations to different clusters with different probabilities.

References

1. Tapas Kanungo, David M. Mount, Nathan S. Netanyahu, Christine D. Piatko, Ruth Silverman, and Angela Y. Wu. An Efficient k-Means Clustering Algorithm: Analysis and Implementation. IEEE TRANS. PAMI, 2002.
2. D. Arthur and S. Vassilvitskii. "K-means++: the advantages of careful seeding". ACM-SIAM symposium on Discrete algorithms, 1027-1035, 2007.
3. Anna D. Peterson, Arka P. Ghosh and Ranjan Maitra. A systematic evaluation of different methods for initializing the K-means clustering algorithm. 2010.

See Also:

XMeans, GMeans, CLARANS, SIB, SOM, NeuralGas, BBDTree, Serialized Form

Field Summary

Fields inherited from class smile.clustering.CentroidClustering

centroids, distance, distortion

Fields inherited from class smile.clustering.PartitionClustering

k, OUTLIER, size, y

Constructor Summary

Constructors

Constructor and Description
KMeans(double distortion, double[][] centroids, int[] y) Constructor.
KMeans(double distortion, double[][] centroids, int[] y, java.util.function.ToDoubleBiFunction<double[],double[]> distance) Constructor.

Method Summary

Modifier and Type	Method and Description
static KMeans	fit(BBDTree bbd, double[][] data, int k, int maxIter, double tol) Partitions data into k clusters.
static KMeans	fit(double[][] data, int k) Partitions data into k clusters up to 100 iterations.
static KMeans	fit(double[][] data, int k, int maxIter, double tol) Partitions data into k clusters up to 100 iterations.
static KMeans	lloyd(double[][] data, int k) The implementation of Lloyd algorithm as a benchmark.
static KMeans	lloyd(double[][] data, int k, int maxIter, double tol) The implementation of Lloyd algorithm as a benchmark.

Methods inherited from class smile.clustering.CentroidClustering

compareTo, predict, toString

Methods inherited from class smile.clustering.PartitionClustering

run, seed

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

Constructor Detail

KMeans

public KMeans(double distortion,
              double[][] centroids,
              int[] y)

Constructor.

Parameters:

distortion - the total distortion.

centroids - the centroids of each cluster.

y - the cluster labels.

KMeans

public KMeans(double distortion,
              double[][] centroids,
              int[] y,
              java.util.function.ToDoubleBiFunction<double[],double[]> distance)

Constructor.

Parameters:

distortion - the total distortion.

centroids - the centroids of each cluster.

y - the cluster labels.

distance - the lambda of distance measure.

Method Detail

fit

public static KMeans fit(double[][] data,
                         int k)

Partitions data into k clusters up to 100 iterations.

Parameters:

data - the input data of which each row is an observation.

k - the number of clusters.

fit

public static KMeans fit(double[][] data,
                         int k,
                         int maxIter,
                         double tol)

Partitions data into k clusters up to 100 iterations.

Parameters:

data - the input data of which each row is an observation.

k - the number of clusters.

maxIter - the maximum number of iterations.

tol - the tolerance of convergence test.

fit

public static KMeans fit(BBDTree bbd,
                         double[][] data,
                         int k,
                         int maxIter,
                         double tol)

Partitions data into k clusters.

Parameters:

bbd - the BBD-tree of data for fast clustering.

data - the input data of which each row is an observation.

k - the number of clusters.

maxIter - the maximum number of iterations.

tol - the tolerance of convergence test.

lloyd

public static KMeans lloyd(double[][] data,
                           int k)

The implementation of Lloyd algorithm as a benchmark. The data may contain missing values (i.e. Double.NaN). The algorithm runs up to 100 iterations.

Parameters:

data - the input data of which each row is an observation.

k - the number of clusters.

lloyd

public static KMeans lloyd(double[][] data,
                           int k,
                           int maxIter,
                           double tol)

The implementation of Lloyd algorithm as a benchmark. The data may contain missing values (i.e. Double.NaN).

Parameters:

data - the input data of which each row is an observation.

k - the number of clusters.

maxIter - the maximum number of iterations.

tol - the tolerance of convergence test.