Introduction

mclust is a contributed R package for model-based clustering, classification, and density estimation based on finite normal mixture modelling. It provides functions for parameter estimation via the EM algorithm for normal mixture models with a variety of covariance structures, and functions for simulation from these models. Also included are functions that combine model-based hierarchical clustering, EM for mixture estimation and the Bayesian Information Criterion (BIC) in comprehensive strategies for clustering, density estimation and discriminant analysis. Additional functionalities are available for displaying and visualizing fitted models along with clustering, classification, and density estimation results.

This document gives a quick tour of mclust (version 6.1.1) functionalities. It was written in R Markdown, using the knitr package for production. See help(package="mclust") for further details and references provided by citation("mclust").

library(mclust)
##                    __           __ 
##    ____ ___  _____/ /_  _______/ /_
##   / __ `__ \/ ___/ / / / / ___/ __/
##  / / / / / / /__/ / /_/ (__  ) /_  
## /_/ /_/ /_/\___/_/\__,_/____/\__/   version 6.1.1
## Type 'citation("mclust")' for citing this R package in publications.

Clustering

data(diabetes)
class <- diabetes$class
table(class)
## class
## Chemical   Normal    Overt 
##       36       76       33
X <- diabetes[,-1]
head(X)
##   glucose insulin sspg
## 1      80     356  124
## 2      97     289  117
## 3     105     319  143
## 4      90     356  199
## 5      90     323  240
## 6      86     381  157
clPairs(X, class)


BIC <- mclustBIC(X)
plot(BIC)

summary(BIC)
## Best BIC values:
##              VVV,3       VVV,4       EVE,6
## BIC      -4751.316 -4784.32213 -4785.24591
## BIC diff     0.000   -33.00573   -33.92951

mod1 <- Mclust(X, x = BIC)
summary(mod1, parameters = TRUE)
## ---------------------------------------------------- 
## Gaussian finite mixture model fitted by EM algorithm 
## ---------------------------------------------------- 
## 
## Mclust VVV (ellipsoidal, varying volume, shape, and orientation) model with 3
## components: 
## 
##  log-likelihood   n df       BIC       ICL
##       -2303.496 145 29 -4751.316 -4770.169
## 
## Clustering table:
##  1  2  3 
## 81 36 28 
## 
## Mixing probabilities:
##         1         2         3 
## 0.5368974 0.2650129 0.1980897 
## 
## Means:
##              [,1]     [,2]       [,3]
## glucose  90.96239 104.5335  229.42136
## insulin 357.79083 494.8259 1098.25990
## sspg    163.74858 309.5583   81.60001
## 
## Variances:
## [,,1]
##          glucose    insulin       sspg
## glucose 57.18044   75.83206   14.73199
## insulin 75.83206 2101.76553  322.82294
## sspg    14.73199  322.82294 2416.99074
## [,,2]
##           glucose   insulin       sspg
## glucose  185.0290  1282.340  -509.7313
## insulin 1282.3398 14039.283 -2559.0251
## sspg    -509.7313 -2559.025 23835.7278
## [,,3]
##           glucose   insulin       sspg
## glucose  5529.250  20389.09  -2486.208
## insulin 20389.088  83132.48 -10393.004
## sspg    -2486.208 -10393.00   2217.533

plot(mod1, what = "classification")

table(class, mod1$classification)
##           
## class       1  2  3
##   Chemical  9 26  1
##   Normal   72  4  0
##   Overt     0  6 27

plot(mod1, what = "uncertainty")


ICL <- mclustICL(X)
summary(ICL)
## Best ICL values:
##              VVV,3       EVE,6       EVE,7
## ICL      -4770.169 -4797.38232 -4797.50566
## ICL diff     0.000   -27.21342   -27.33677
plot(ICL)


LRT <- mclustBootstrapLRT(X, modelName = "VVV")
LRT
## ------------------------------------------------------------- 
## Bootstrap sequential LRT for the number of mixture components 
## ------------------------------------------------------------- 
## Model        = VVV 
## Replications = 999 
##               LRTS bootstrap p-value
## 1 vs 2   361.16739             0.001
## 2 vs 3   123.49685             0.001
## 3 vs 4    16.76161             0.498

Initialisation

EM algorithm is used by mclust for maximum likelihood estimation. Initialisation of EM is performed using the partitions obtained from agglomerative hierarchical clustering. For details see help(mclustBIC) or help(Mclust), and help(hc).

(hc1 <- hc(X, modelName = "VVV", use = "SVD"))
## Call:
## hc(data = X, modelName = "VVV", use = "SVD") 
## 
## Model-Based Agglomerative Hierarchical Clustering 
## Model name        = VVV 
## Use               = SVD 
## Number of objects = 145
BIC1 <- mclustBIC(X, initialization = list(hcPairs = hc1)) # default 
summary(BIC1)
## Best BIC values:
##              VVV,3       VVV,4       EVE,6
## BIC      -4751.316 -4784.32213 -4785.24591
## BIC diff     0.000   -33.00573   -33.92951

(hc2 <- hc(X, modelName = "VVV", use = "VARS"))
## Call:
## hc(data = X, modelName = "VVV", use = "VARS") 
## 
## Model-Based Agglomerative Hierarchical Clustering 
## Model name        = VVV 
## Use               = VARS 
## Number of objects = 145
BIC2 <- mclustBIC(X, initialization = list(hcPairs = hc2))
summary(BIC2)
## Best BIC values:
##              VVV,3       VVE,3       EVE,4
## BIC      -4760.091 -4775.53693 -4793.26143
## BIC diff     0.000   -15.44628   -33.17079

(hc3 <- hc(X, modelName = "EEE", use = "SVD"))
## Call:
## hc(data = X, modelName = "EEE", use = "SVD") 
## 
## Model-Based Agglomerative Hierarchical Clustering 
## Model name        = EEE 
## Use               = SVD 
## Number of objects = 145
BIC3 <- mclustBIC(X, initialization = list(hcPairs = hc3))
summary(BIC3)
## Best BIC values:
##              VVV,3        VVE,4       VVE,3
## BIC      -4751.354 -4757.091572 -4775.69587
## BIC diff     0.000    -5.737822   -24.34212

Update BIC by merging the best results:

BIC <- mclustBICupdate(BIC1, BIC2, BIC3)
summary(BIC)
## Best BIC values:
##              VVV,3        VVE,4       VVE,3
## BIC      -4751.316 -4757.091572 -4775.53693
## BIC diff     0.000    -5.775172   -24.22053
plot(BIC)

Univariate fit using random starting points obtained by creating random agglomerations (see help(hcRandomPairs)) and merging best results:

data(galaxies, package = "MASS") 
galaxies <- galaxies / 1000
BIC <- NULL
for(j in 1:20)
{
  rBIC <- mclustBIC(galaxies, verbose = FALSE,
                    initialization = list(hcPairs = hcRandomPairs(galaxies)))
  BIC <- mclustBICupdate(BIC, rBIC)
}
summary(BIC)
## Best BIC values:
##                V,3         V,4        V,5
## BIC      -441.6122 -443.399746 -446.34966
## BIC diff    0.0000   -1.787536   -4.73745
plot(BIC)

mod <- Mclust(galaxies, x = BIC)
summary(mod)
## ---------------------------------------------------- 
## Gaussian finite mixture model fitted by EM algorithm 
## ---------------------------------------------------- 
## 
## Mclust V (univariate, unequal variance) model with 3 components: 
## 
##  log-likelihood  n df       BIC       ICL
##       -203.1792 82  8 -441.6122 -441.6126
## 
## Clustering table:
##  1  2  3 
##  3  7 72

Classification

EDDA

data(iris)
class <- iris$Species
table(class)
## class
##     setosa versicolor  virginica 
##         50         50         50
X <- iris[,1:4]
head(X)
##   Sepal.Length Sepal.Width Petal.Length Petal.Width
## 1          5.1         3.5          1.4         0.2
## 2          4.9         3.0          1.4         0.2
## 3          4.7         3.2          1.3         0.2
## 4          4.6         3.1          1.5         0.2
## 5          5.0         3.6          1.4         0.2
## 6          5.4         3.9          1.7         0.4
mod2 <- MclustDA(X, class, modelType = "EDDA")
summary(mod2)
## ------------------------------------------------ 
## Gaussian finite mixture model for classification 
## ------------------------------------------------ 
## 
## EDDA model summary: 
## 
##  log-likelihood   n df       BIC
##       -187.7097 150 38 -565.8236
##             
## Classes       n     % Model G
##   setosa     50 33.33   VEV 1
##   versicolor 50 33.33   VEV 1
##   virginica  50 33.33   VEV 1
## 
## Training confusion matrix:
##             Predicted
## Class        setosa versicolor virginica
##   setosa         50          0         0
##   versicolor      0         47         3
##   virginica       0          0        50
## Classification error = 0.02 
## Brier score          = 0.0127
plot(mod2, what = "scatterplot")

plot(mod2, what = "classification")

MclustDA

data(banknote)
class <- banknote$Status
table(class)
## class
## counterfeit     genuine 
##         100         100
X <- banknote[,-1]
head(X)
##   Length  Left Right Bottom  Top Diagonal
## 1  214.8 131.0 131.1    9.0  9.7    141.0
## 2  214.6 129.7 129.7    8.1  9.5    141.7
## 3  214.8 129.7 129.7    8.7  9.6    142.2
## 4  214.8 129.7 129.6    7.5 10.4    142.0
## 5  215.0 129.6 129.7   10.4  7.7    141.8
## 6  215.7 130.8 130.5    9.0 10.1    141.4
mod3 <- MclustDA(X, class)
summary(mod3)
## ------------------------------------------------ 
## Gaussian finite mixture model for classification 
## ------------------------------------------------ 
## 
## MclustDA model summary: 
## 
##  log-likelihood   n df       BIC
##       -646.0801 200 67 -1647.147
##              
## Classes         n  % Model G
##   counterfeit 100 50   EVE 2
##   genuine     100 50   XXX 1
## 
## Training confusion matrix:
##              Predicted
## Class         counterfeit genuine
##   counterfeit         100       0
##   genuine               0     100
## Classification error = 0 
## Brier score          = 0
plot(mod3, what = "scatterplot")

A quick tour of mclust

Luca Scrucca

29 Apr 2024