Bayesian nonparametric clustering for large data sets

We propose two nonparametric Bayesian methods to cluster big data and apply them to cluster genes by patterns of gene–gene interaction. Both approaches define model-based clustering with nonparametric Bayesian priors and include an implementation that remains feasible for big data. The first method is based on a predictive recursion which requires a single cycle (or few cycles) of simple deterministic calculations for each observation under study. The second scheme is an exact method that divides the data into smaller subsamples and involves local partitions that can be determined in parallel. In a second step, the method requires only the sufficient statistics of each of these local clusters to derive global clusters. Under simulated and benchmark data sets the proposed methods compare favorably with other clustering algorithms, including k-means, DP-means, DBSCAN, SUGS, streaming variational Bayes and an EM algorithm. We apply the proposed approaches to cluster a large data set of gene–gene interactions extracted from the online search tool “Zodiac.”

     

Unsupervised learning of regression mixture models with unknown number of components

ABSTRACT

We propose a new unsupervised learning algorithm to fit regression mixture models with unknown number of components. The developed approach consists in a penalized maximum likelihood estimation carried out by a robust expectation–maximization (EM)-like algorithm. We derive it for polynomial, spline, and B-spline regression mixtures. The proposed learning approach is unsupervised: (i) it simultaneously infers the model parameters and the optimal number of the regression mixture components from the data as the learning proceeds, rather than in a two-fold scheme as in standard model-based clustering using afterward model selection criteria, and (ii) it does not require accurate initialization unlike the standard EM for regression mixtures. The developed approach is applied to curve clustering problems. Numerical experiments on simulated and real data show that the proposed algorithm performs well and provides accurate clustering results, and confirm its benefit for practical applications.     

Combinatorial EM algorithms

The complete-data model that underlies an Expectation-Maximization (EM) algorithm must have a parameter space that coincides with the parameter space of the observed-data model. Otherwise, maximization of the observed-data log-likelihood will be carried out over a space that does not coincide with the desired parameter space. In some contexts, however, a natural complete-data model may be defined only for parameter values within a subset of the observed-data parameter space. In this paper we discuss situations where this can still be useful if the complete-data model can be viewed as a member of a finite family of complete-data models that have parameter spaces which collectively cover the observed-data parameter space. Such a family of complete-data models defines a family of EM algorithms which together lead to a finite collection of constrained maxima of the observed-data log-likelihood. Maximization of the log-likelihood function over the full parameter space then involves identifying the constrained maximum that achieves the greatest log-likelihood value. Since optimization over a finite collection of candidates is referred to as combinatorial optimization, we refer to such a family of EM algorithms as a combinatorial EM (CEM) algorithm. As well as discussing the theoretical concepts behind CEM algorithms, we discuss strategies for improving the computational efficiency when the number of complete-data models is large. Various applications of CEM algorithms are also discussed, ranging from simple examples that illustrate the concepts, to more substantive examples that demonstrate the usefulness of CEM algorithms in practice.     

Model-based clustering using copulas with applications

The majority of model-based clustering techniques is based on multivariate normal models and their variants. In this paper copulas are used for the construction of flexible families of models for clustering applications. The use of copulas in model-based clustering offers two direct advantages over current methods: (i) the appropriate choice of copulas provides the ability to obtain a range of exotic shapes for the clusters, and (ii) the explicit choice of marginal distributions for the clusters allows the modelling of multivariate data of various modes (either discrete or continuous) in a natural way. This paper introduces and studies the framework of copula-based finite mixture models for clustering applications. Estimation in the general case can be performed using standard EM, and, depending on the mode of the data, more efficient procedures are provided that can fully exploit the copula structure. The closure properties of the mixture models under marginalization are discussed, and for continuous, real-valued data parametric rotations in the sample space are introduced, with a parallel discussion on parameter identifiability depending on the choice of copulas for the components. The exposition of the methodology is accompanied and motivated by the analysis of real and artificial data.     

Comparison of clustering algorithms on generalized propensity score in observational studies: a simulation study

In observational studies, unbalanced observed covariates between treatment groups often cause biased inferences on the estimation of treatment effects. Recently, generalized propensity score (GPS) has been proposed to overcome this problem; however, a practical technique to apply the GPS is lacking. This study demonstrates how clustering algorithms can be used to group similar subjects based on transformed GPS. We compare four popular clustering algorithms: k-means clustering (KMC), model-based clustering, fuzzy c-means clustering and partitioning around medoids based on the following three criteria: average dissimilarity between subjects within clusters, average Dunn index and average silhouette width under four various covariate scenarios. Simulation studies show that the KMC algorithm has overall better performance compared with the other three clustering algorithms. Therefore, we recommend using the KMC algorithm to group similar subjects based on the transformed GPS.     

A sequential clustering algorithm with applications to gene expression data

Clustering algorithms are used in the analysis of gene expression data to identify groups of genes with similar expression patterns. These algorithms group genes with respect to a predefined dissimilarity measure without using any prior classification of the data. Most of the clustering algorithms require the number of clusters as input, and all the objects in the dataset are usually assigned to one of the clusters. We propose a clustering algorithm that finds clusters sequentially, and allows for sporadic objects, so there are objects that are not assigned to any cluster. The proposed sequential clustering algorithm has two steps. First it finds candidates for centers of clusters. Multiple candidates are used to make the search for clusters more efficient. Secondly, it conducts a local search around the candidate centers to find the set of objects that defines a cluster. The candidate clusters are compared using a predefined score, the best cluster is removed from data, and the procedure is repeated. We investigate the performance of this algorithm using simulated data and we apply this method to analyze gene expression profiles in a study on the plasticity of the dendritic cells.     

Using unlabelled data to update classification rules with applications in food authenticity studies

Summary.  An authentic food is one that is what it purports to be. Food processors and consumers need to be assured that, when they pay for a specific product or ingredient, they are receiving exactly what they pay for. Classification methods are an important tool in food authenticity studies where they are used to assign food samples of unknown type to known types. A classification method is developed where the classification rule is estimated by using both the labelled and the unlabelled data, in contrast with many classical methods which use only the labelled data for estimation. This methodology models the data as arising from a Gaussian mixture model with parsimonious covariance structure, as is done in model-based clustering. A missing data formulation of the mixture model is used and the models are fitted by using the EM and classification EM algorithms. The methods are applied to the analysis of spectra of food-stuffs recorded over the visible and near infra-red wavelength range in food authenticity studies. A comparison of the performance of model-based discriminant analysis and the method of classification proposed is given. The classification method proposed is shown to yield very good misclassification rates. The correct classification rate was observed to be as much as 15% higher than the correct classification rate for model-based discriminant analysis.     

Model-based clustering with non-elliptically contoured distributions

The majority of the existing literature on model-based clustering deals with symmetric components. In some cases, especially when dealing with skewed subpopulations, the estimate of the number of groups can be misleading; if symmetric components are assumed we need more than one component to describe an asymmetric group. Existing mixture models, based on multivariate normal distributions and multivariate t distributions, try to fit symmetric distributions, i.e. they fit symmetric clusters. In the present paper, we propose the use of finite mixtures of the normal inverse Gaussian distribution (and its multivariate extensions). Such finite mixture models start from a density that allows for skewness and fat tails, generalize the existing models, are tractable and have desirable properties. We examine both the univariate case, to gain insight, and the multivariate case, which is more useful in real applications. EM type algorithms are described for fitting the models. Real data examples are used to demonstrate the potential of the new model in comparison with existing ones.     

Cluster detection and clustering with random start forward searches

The forward search is a method of robust data analysis in which outlier free subsets of the data of increasing size are used in model fitting; the data are then ordered by closeness to the model. Here the forward search, with many random starts, is used to cluster multivariate data. These random starts lead to the diagnostic identification of tentative clusters. Application of the forward search to the proposed individual clusters leads to the establishment of cluster membership through the identification of non-cluster members as outlying. The method requires no prior information on the number of clusters and does not seek to classify all observations. These properties are illustrated by the analysis of 200 six-dimensional observations on Swiss banknotes. The importance of linked plots and brushing in elucidating data structures is illustrated. We also provide an automatic method for determining cluster centres and compare the behaviour of our method with model-based clustering. In a simulated example with eight clusters our method provides more stable and accurate solutions than model-based clustering. We consider the computational requirements of both procedures.     

Bayesian clustering for continuous-time hidden Markov models

We develop clustering procedures for longitudinal trajectories based on a continuous-time hidden Markov model (CTHMM) and a generalized linear observation model. Specifically, in this article we carry out finite and infinite mixture model-based clustering for a CTHMM and achieve inference using Markov chain Monte Carlo (MCMC). For a finite mixture model with a prior on the number of components, we implement reversible-jump MCMC to facilitate the trans-dimensional move between models with different numbers of clusters. For a Dirichlet process mixture model, we utilize restricted Gibbs sampling split–merge proposals to improve the performance of the MCMC algorithm. We apply our proposed algorithms to simulated data as well as a real-data example, and the results demonstrate the desired performance of the new sampler.     

Self-updating clustering algorithm for estimating the parameters in mixtures of von Mises distributions

The EM algorithm is the standard method for estimating the parameters in finite mixture models. Yang and Pan [25] proposed a generalized classification maximum likelihood procedure, called the fuzzy c-directions (FCD) clustering algorithm, for estimating the parameters in mixtures of von Mises distributions. Two main drawbacks of the EM algorithm are its slow convergence and the dependence of the solution on the initial value used. The choice of initial values is of great importance in the algorithm-based literature as it can heavily influence the speed of convergence of the algorithm and its ability to locate the global maximum. On the other hand, the algorithmic frameworks of EM and FCD are closely related. Therefore, the drawbacks of FCD are the same as those of the EM algorithm. To resolve these problems, this paper proposes another clustering algorithm, which can self-organize local optimal cluster numbers without using cluster validity functions. These numerical results clearly indicate that the proposed algorithm is superior in performance of EM and FCD algorithms. Finally, we apply the proposed algorithm to two real data sets.     

Identification of target clusters by using the restricted normal mixture model

This paper addresses the problem of identifying groups that satisfy the specific conditions for the means of feature variables. In this study, we refer to the identified groups as “target clusters” (TCs). To identify TCs, we propose a method based on the normal mixture model (NMM) restricted by a linear combination of means. We provide an expectation–maximization (EM) algorithm to fit the restricted NMM by using the maximum-likelihood method. The convergence property of the EM algorithm and a reasonable set of initial estimates are presented. We demonstrate the method's usefulness and validity through a simulation study and two well-known data sets. The proposed method provides several types of useful clusters, which would be difficult to achieve with conventional clustering or exploratory data analysis methods based on the ordinary NMM. A simple comparison with another target clustering approach shows that the proposed method is promising in the identification.     

Model-based clustering of multivariate ordinal data relying on a stochastic binary search algorithm

We design a probability distribution for ordinal data by modeling the process generating data, which is assumed to rely only on order comparisons between categories. Contrariwise, most competitors often either forget the order information or add a non-existent distance information. The data generating process is assumed, from optimality arguments, to be a stochastic binary search algorithm in a sorted table. The resulting distribution is natively governed by two meaningful parameters (position and precision) and has very appealing properties: decrease around the mode, shape tuning from uniformity to a Dirac, identifiability. Moreover, it is easily estimated by an EM algorithm since the path in the stochastic binary search algorithm can be considered as missing values. Using then the classical latent class assumption, the previous univariate ordinal model is straightforwardly extended to model-based clustering for multivariate ordinal data. Parameters of this mixture model are estimated by an AECM algorithm. Both simulated and real data sets illustrate the great potential of this model by its ability to parsimoniously identify particularly relevant clusters which were unsuspected by some traditional competitors.     

Mixtures of general location model with factor analyzer covariance structure for clustering mixed type data

Cluster analysis is one of the most widely used method in statistical analyses, in which homogeneous subgroups are identified in a heterogeneous population. Due to the existence of the continuous and discrete mixed data in many applications, so far, some ordinary clustering methods such as, hierarchical methods, k-means and model-based methods have been extended for analysis of mixed data. However, in the available model-based clustering methods, by increasing the number of continuous variables, the number of parameters increases and identifying as well as fitting an appropriate model may be difficult. In this paper, to reduce the number of the parameters, for the model-based clustering mixed data of continuous (normal) and nominal data, a set of parsimonious models is introduced. Models in this set are extended, using the general location model approach, for modeling distribution of mixed variables and applying factor analyzer structure for covariance matrices. The ECM algorithm is used for estimating the parameters of these models. In order to show the performance of the proposed models for clustering, results from some simulation studies and analyzing two real data sets are presented.     

Mixtures of Gaussian copula factor analyzers for clustering high dimensional data

Mixtures of factor analyzers is a useful model-based clustering method which can avoid the curse of dimensionality in high-dimensional clustering. However, this approach is sensitive to both diverse non-normalities of marginal variables and outliers, which are commonly observed in multivariate experiments. We propose mixtures of Gaussian copula factor analyzers (MGCFA) for clustering high-dimensional clustering. This model has two advantages; (1) it allows different marginal distributions to facilitate fitting flexibility of the mixture model, (2) it can avoid the curse of dimensionality by embedding the factor-analytic structure in the component-correlation matrices of the mixture distribution.An EM algorithm is developed for the fitting of MGCFA. The proposed method is free of the curse of dimensionality and allows any parametric marginal distribution which fits best to the data. It is applied to both synthetic data and a microarray gene expression data for clustering and shows its better performance over several existing methods.     

Simple Measures of Individual Cluster-Membership Certainty for Hard Partitional Clustering

We propose two probability-like measures of individual cluster-membership certainty that can be applied to a hard partition of the sample such as that obtained from the partitioning around medoids (PAM) algorithm, hierarchical clustering or k-means clustering. One measure extends the individual silhouette widths and the other is obtained directly from the pairwise dissimilarities in the sample. Unlike the classic silhouette, however, the measures behave like probabilities and can be used to investigate an individual’s tendency to belong to a cluster. We also suggest two possible ways to evaluate the hard partition using these measures. We evaluate the performance of both measures in individuals with ambiguous cluster membership, using simulated binary datasets that have been partitioned by the PAM algorithm or continuous datasets that have been partitioned by hierarchical clustering and k-means clustering. For comparison, we also present results from soft-clustering algorithms such as soft analysis clustering (FANNY) and two model-based clustering methods. Our proposed measures perform comparably to the posterior probability estimators from either FANNY or the model-based clustering methods. We also illustrate the proposed measures by applying them to Fisher’s classic dataset on irises.     

Using Multinomial Mixture Models to Cluster Internet Traffic

The paper considers the clustering of two large sets of Internet traffic data consisting of information measured from headers of transmission control protocol packets collected on a busy arc of a university network connecting with the Internet. Packets are grouped into 'flows' thought to correspond to particular movements of information between one computer and another. The clustering is based on representing the flows as each sampled from one of a finite number of multinomial distributions and seeks to identify clusters of flows containing similar packet‐length distributions. The clustering uses the EM algorithm, and the data‐analytic and computational details are given.     

Modified genetic algorithm-based clustering for probability density functions

This article modifies two internal validity measures and applies them to evaluate the quality of clustering for probability density functions (pdfs). Based on these measures, we propose a new modified genetic algorithm called GA-CDF to establish the suitable clusters for pdfs. The proposed algorithm is tested by four numerical examples including two synthetic data sets and two real data sets. These examples illustrate the superiority of proposed algorithm over some existing algorithms in evaluating the internal or external validity measures. It demonstrates the feasibility and applicability of the GA-CDF for practical problems in data mining.     

Mini-batch learning of exponential family finite mixture models

Mini-batch algorithms have become increasingly popular due to the requirement for solving optimization problems, based on large-scale data sets. Using an existing online expectation–maximization (EM) algorithm framework, we demonstrate how mini-batch (MB) algorithms may be constructed, and propose a scheme for the stochastic stabilization of the constructed mini-batch algorithms. Theoretical results regarding the convergence of the mini-batch EM algorithms are presented. We then demonstrate how the mini-batch framework may be applied to conduct maximum likelihood (ML) estimation of mixtures of exponential family distributions, with emphasis on ML estimation for mixtures of normal distributions. Via a simulation study, we demonstrate that the mini-batch algorithm for mixtures of normal distributions can outperform the standard EM algorithm. Further evidence of the performance of the mini-batch framework is provided via an application to the famous MNIST data set.     

Maximizing generalized linear mixed model likelihoods with an automated Monte Carlo EM algorithm

Two new implementations of the EM algorithm are proposed for maximum likelihood fitting of generalized linear mixed models. Both methods use random (independent and identically distributed) sampling to construct Monte Carlo approximations at the E-step. One approach involves generating random samples from the exact conditional distribution of the random effects (given the data) by rejection sampling, using the marginal distribution as a candidate. The second method uses a multivariate t importance sampling approximation. In many applications the two methods are complementary. Rejection sampling is more efficient when sample sizes are small, whereas importance sampling is better with larger sample sizes. Monte Carlo approximation using random samples allows the Monte Carlo error at each iteration to be assessed by using standard central limit theory combined with Taylor series methods. Specifically, we construct a sandwich variance estimate for the maximizer at each approximate E-step. This suggests a rule for automatically increasing the Monte Carlo sample size after iterations in which the true EM step is swamped by Monte Carlo error. In contrast, techniques for assessing Monte Carlo error have not been developed for use with alternative implementations of Monte Carlo EM algorithms utilizing Markov chain Monte Carlo E-step approximations. Three different data sets, including the infamous salamander data of McCullagh and Nelder, are used to illustrate the techniques and to compare them with the alternatives. The results show that the methods proposed can be considerably more efficient than those based on Markov chain Monte Carlo algorithms. However, the methods proposed may break down when the intractable integrals in the likelihood function are of high dimension.