Comparison tests for dendrograms: A comparative evaluation

Classifications are generally pictured in the form of hierarchical trees, also called dendrograms. A dendrogram is the graphical representation of an ultrametric (=cophenetic) matrix; so dendrograms can be compared to one another by comparing their cophenetic matrices. Three methods used in testing the correlation between matrices corresponding to dendrograms are evaluated. The three permutational procedures make use of different aspects of the information to compare dendrograms: the Mantel procedure permutes label positions only; the binary tree methods randomize the topology as well; the double-permutation procedure is based on all the information included in a dendrogram, that is: topology, label positions, and cluster heights. Theoretical and empirical investigations of these methods are carried out to evaluate their relative performance. Simulations show that the Mantel test is too conservative when applied to the comparison of dendrograms; the methods of binary tree comparisons do slightly better; only the doublepermutation test provides unbiased type I error. Les arbres utilisés pour illustrés les groupements sont généralement représentés sous la forme de classifications hiérarchiques ou dendrogrammes. Un dendrogramme représente graphiquement l’information contenue dans la matrice ultramétrique (=cophénétique) correspondant à la classification. Dès ultramétriques correspondantes. Nous comparons trois méthodes permettant d’évaluer la signification statistique du coefficient de correlation mesuré entre deux matrices ultramétriques. Ces trois tests par permutations tiennent compte d’aspects différents pour comparer des dendrogrammes: le test de Mantel permute les feuilles de l’arbre, les méthodes pour arbres binaires permutent les feuilles et la topologie, alors que la procédure à double permutation permute les feuilles, la topologie et les niveaux de fusion des dendrogrammes comparés. L’efficacité relative des trois méthodes est évaluée empiriquement et théoriquement. Nos résultats suggèrent l’utilisation préférentielle du test à double permutation pour la comparaison de dendrogrammes: le test de Mantel s’avère trop conservateur, tandis que les méthodes pour arbres binaires ne sont pas toujours adéquates.

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This work was supported by NSERC grant no. A7738 to Pierre Legendre and by a NSERC scholarship to F.-J. Lapointe.     

Espaliers: A generalization of dendrograms

Dendrograms are widely used to represent graphically the clusters and partitions obtained with hierarchical clustering schemes. Espaliers are generalized dendrograms in which the length of horizontal lines is used in addition to their level in order to display the values of two characteristics of each cluster (e.g., the split and the diameter) instead of only one. An algorithm is first presented to transform a dendrogram into an espalier without rotation of any part of the former. This is done by stretching some of the horizontal lines to obtain a diagram with vertical and horizontal lines only, the cutting off by diagonal lines the parts of the horizontal lines exceeding their prescribed length. The problem of finding if, allowing rotations, no diagonal lines are needed is solved by anO(N ²) algorithm whereN is the number of entities to be classified. This algorithm is the generalized to obtain espaliers with minimum width and, possibly, some diagonal lines.Work of the first and second authors has been supported by FCAR (Fonds pour la Formation de Chercheurs et l'Aide à la Recherche) grant 92EQ1048, and grant N00014-92-J-1194 from the Office of Naval Research. Work of the first author has also been supported by NSERC (Natural Sciences and Engineering Research Council of Canada) grant to École des Hautes Études Commerciales, Montréal and by NSERC grant GP0105574. Work of the second author has been supported by NSERC grant GP0036426, by FCAR grant 90NC0305, and by an NSF Professorship for Women in Science at Princeton University from September 1990 until December 1991. Work of the third author was done in part during a visit to GERAD, Montréal.     

Indexed Dendrograms on random Dissimilarities

This paper studies the random indexed dendograms produced by agglomerative hierarchical algorithms under the non-classifiability hypothesis of independent identically distributed (i.i.d.) dissimilarities. New tests for classifiability are deduced. The corresponding test statistics are random variables attached to the indexed dendrograms, such as the indices, the survival time of singletons, the value of the ultrametric between two given points, or the size of classes in the different levels of the dendogram. For an indexed dendogram produced by the Single Link method on i.i.d. dissimilarities, the distribution of these random variables is computed, thus leading to explicit tests. For the case of the Average and Complete Link methods, some asymptotic results are presented. The proofs rely essentially on the theory of random graphs.     

Fast random generation of binary,t-ary and other types of trees

Trees, and particularly binary trees, appear frequently in the classification literature. When studying the properties of the procedures that fit trees to sets of data, direct analysis can be too difficult, and Monte Carlo simulations may be necessary, requiring the implementation of algorithms for the generation of certain families of trees at random. In the present paper we use the properties of Prufer's enumeration of the set of completely labeled trees to obtain algorithms for the generation of completely labeled, as well as terminally labeled t-ary (and in particular binary) trees at random, i.e., with uniform distribution. Actually, these algorithms are general in that they can be used to generate random trees from any family that can be characterized in terms of the node degrees. The algorithms presented here are as fast as (in the case of terminally labeled trees) or faster than (in the case of completely labeled trees) any other existing procedure, and the memory requirements are minimal. Another advantage over existing algorithms is that there is no need to store pre-calculated tables.     

The generation of random,binary unordered trees

Several techniques are given for the uniform generation of trees for use in Monte Carlo studies of clustering and tree representations. First, general strategies are reviewed for random selection from a set of combinatorial objects with special emphasis on two that use random mapping operations. Theorems are given on how the number of such objects in the set (e.g., whether the number is prime) affects which strategies can be used. Based on these results, methods are presented for the random generation of six types of binary unordered trees. Three types of labeling and both rooted and unrooted forms are considered. Presentation of each method includes the theory of the method, the generation algorithm, an analysis of its computational complexity and comments on the distribution of trees over which it samples. Formal proofs and detailed algorithms are in appendices.     

On the use of ordered sets in problems of comparison and consensus of classifications

Ordered set theory provides efficient tools for the problems of comparison and consensus of classifications Here, an overview of results obtained by the ordinal approach is presented Latticial or semilatticial structures of the main sets of classification models are described Many results on partitions are adaptable to dendrograms; many results on n-trees hold in any median semilattice and thus have counterparts on ordered trees and Buneman (phylogenetic) trees For the comparison of classifications, the semimodularity of the ordinal structures involved yields computable least-move metrics based on weighted or unweighted elementary transformations In the unweighted case, these metrics have simple characteristic properties For the consensus of classifications, the constructive, axiomatic, and optimization approaches are considered Natural consensus rules (majoritary, oligarchic, ) have adequate ordinal formalizations A unified presentation of Arrow-like characterization results is given In the cases of n-trees, ordered trees and Buneman trees, the majority rule is a significant example where the three approaches convergeThe authors would like to thank the anonymous referees for helpful suggestions on the first draft of this paper, and W H E Day for his comments and his significant improvements of style     

Obtaining common pruned trees

Given two or more dendrograms (rooted tree diagrams) based on the same set of objects, ways are presented of defining and obtaining common pruned trees. Bounds on the size of a largest common pruned tree are introduced, as is a categorization of objects according to whether they belong to all, some, or no largest common pruned trees. Also described is a procedure for regrafting pruned branches, yielding trees for which one can assess the reliability of the depicted relationships. The tree obtained by regrafting branches on to a largest common pruned tree is shown to contain all the classes present in the strict consensus tree. The theory is illustrated by application to two classifications of a set of forty-nine stratigraphical pollen spectra.This work was supported by the Science and Engineering Research Council. The authors are grateful to the referees for constructive criticisms of an earlier version of the paper, and to Dr. J.T. Henderson for advice on PASCAL.     

Consensus supertrees: The synthesis of rooted trees containing overlapping sets of labeled leaves

Given two dendrograms (rooted tree diagrams) which have some but not all of their base points in common, a supertree is a dendrogram from which each of the original trees can be regarded as samples The distinction is made between inconsistent and consistent sample trees, defined by whether or not the samples provide contradictory information about the supertree An algorithm for obtaining the strict consensus supertree of two consistent sample trees is presented, as are procedures for merging two inconsistent sample trees Some suggestions for future work are made     

Optimal Variable Weighting for Ultrametric and Additive Trees and K-means Partitioning: Methods and Software

K -means partitioning. We also describe some new features and improvements to the algorithm proposed by De Soete. Monte Carlo simulations have been conducted using different error conditions. In all cases (i.e., ultrametric or additive trees, or K-means partitioning), the simulation results indicate that the optimal weighting procedure should be used for analyzing data containing noisy variables that do not contribute relevant information to the classification structure. However, if the data involve error-perturbed variables that are relevant to the classification or outliers, it seems better to cluster or partition the entities by using variables with equal weights. A new computer program, OVW, which is available to researchers as freeware, implements improved algorithms for optimal variable weighting for ultrametric and additive tree clustering, and includes a new algorithm for optimal variable weighting for K-means partitioning.     

Constructing Ultrametric and Additive Trees Based on the L 1 Norm

L ₁) criterion. Examples of ultrametric and additive trees fitted to two extant data sets are given, plus a Monte Carlo analysis to assess the impact of both typical data error and extreme values on fitted trees. Solutions are compared to the least-squares (L ₂) approach of Hubert and Arabie (1995a), with results indicating that (with these data) the L ₁ and L ₂ optimization strategies perform very similarly. A number of observations are made concerning possible uses of an L ₁ approach, the nature and number of identified locally optimal solutions, and metric recovery differences between ultrametrics and additive trees.     

Approximate analysis of variance of spatially autocorrelated regional data

The classical method for analysis of variance of data divided in geographic regions is impaired if the data are spatially autocorrelated within regions, because the condition of independence of the observations is not met. Positive autocorrelation reduces within-group variability, thus artificially increasing the relative amount of among-group variance. Negative autocorrelation may produce the opposite effect. This difficulty can be viewed as a loss of an unknown number of degrees of freedom. Such problems can be found in population genetics, in ecology and in other branches of biology, as well as in economics, epidemiology, geography, geology, marketing, political science, and sociology. A computer-intensive method has been developed to overcome this problem in certain cases. It is based on the computation of pooled within-group sums of squares for sampled permutations of internally connected areas on a map. The paper presents the theory, the algorithms, and results obtained using this method. A computer program, written in PASCAL, is available.This work was supported by NSERC grant no. A7738 to Pierre Legendre and by grant BSR 8614384 from the National Science Foundation to Robert R. Sokal. This is contribution No. 366 of the Groupe d'Ecologie des Eaux Douces, Université de Montréal, and contribution No. 727 in Ecology and Evolution from the State University of New York at Stony Brook.     

Weight constrained maximum split clustering

ConsiderN entities to be classified, with given weights, and a matrix of dissimilarities between pairs of them. The split of a cluster is the smallest dissimilarity between an entity in that cluster and an entity outside it. The single-linkage algorithm provides partitions intoM clusters for which the smallest split is maximum. We consider the problems of finding maximum split partitions with exactlyM clusters and with at mostM clusters subject to the additional constraint that the sum of the weights of the entities in each cluster never exceeds a given bound. These two problems are shown to be NP-hard and reducible to a sequence of bin-packing problems. A (N ²) algorithm for the particular caseM =N of the second problem is also presented. Computational experience is reported.Acknowledgments: Work of the first author was supported in part by AFOSR grants 0271 and 0066 to Rutgers University and was done in part during a visit to GERAD, Ecole Polytechnique de Montréal, whose support is gratefully acknowledged. Work of the second and third authors was supported by NSERC grant GP0036426 and by FCAR grant 89EQ4144. We are grateful to Silvano Martello and Paolo Toth for making available to us their program MTP for the bin-paking problem and to three anonymous referees for comments which helped to improve the presentation of the paper.     

An Evaluation of Two Algorithms for Hierarchical Classes Analysis

k  . In this procedure, a least-squares loss function in terms of discrepancies between D and M is minimized. The present paper describes the original hierarchical classes algorithm proposed by De Boeck and Rosenberg (1988), which is based on an alternating greedy heuristic, and proposes a new algorithm, based on an alternating branch-and-bound procedure. An extensive simulation study is reported in which both algorithms are evaluated and compared according to goodness-of-fit to the data and goodness-of-recovery of the underlying true structure. Furthermore, three heuristics for selecting models of different ranks for a given D are presented and compared. The simulation results show that the new algorithm yields models with slightly higher goodness-of-fit and goodness-of-recovery values.     

TreeOfTrees Method to Evaluate the Congruence Between Gene Trees

A new method, TreeOfTrees, is proposed to compare X-tree structures obtained from several sets of aligned gene sequences of the same taxa. Its aim is to detect genes or sets of genes having different evolutionary histories. The comparison between sets of trees is based on several tree metrics, leading to a unique tree labelled by the gene trees. The robustness values of its edges are estimated by bootstrapping and consensus procedures that allow detecting subsets of genes having differently evolved. Simulations are performed under various evolutionary conditions to test the efficiency of the method and an application on real data is described. Tests of arboricity and various consensus algorithms are also discussed. A corresponding software package is available.     

Incremental Tree-Based Missing Data Imputation with Lexicographic Ordering

In the framework of incomplete data analysis, this paper provides a nonparametric approach to missing data imputation based on Information Retrieval. In particular, an incremental procedure based on the iterative use of tree-based method is proposed and a suitable Incremental Imputation Algorithm is introduced. The key idea is to define a lexicographic ordering of cases and variables so that conditional mean imputation via binary trees can be performed incrementally. A simulation study and real data applications are carried out to describe the advantages and the performance with respect to standard approaches.     

Accurate Tree-based Missing Data Imputation and Data Fusion within the Statistical Learning Paradigm

Framework of this paper is statistical data editing, specifically how to edit or impute missing or contradictory data and how to merge two independent data sets presenting some lack of information. Assuming a missing at random mechanism, this paper provides an accurate tree-based methodology for both missing data imputation and data fusion that is justified within the Statistical Learning Theory of Vapnik. It considers both an incremental variable imputation method to improve computational efficiency as well as boosted trees to gain in prediction accuracy with respect to other methods. As a result, the best approximation of the structural risk (also known as irreducible error) is reached, thus reducing at minimum the generalization (or prediction) error of imputation. Moreover, it is distribution free, it holds independently of the underlying probability law generating missing data values. Performance analysis is discussed considering simulation case studies and real world applications.     

Statistical theory in clustering

A number of statistical models for forming and evaluating clusters are reviewed. Hierarchical algorithms are evaluated by their ability to discover high density regions in a population, and complete linkage hopelessly fails; the others don't do too well either. Single linkage is at least of mathematical interest because it is related to the minimum spanning tree and percolation. Mixture methods are examined, related to k-means, and the failure of likelihood tests for the number of components is noted. The DIP test for estimating the number of modes in a univariate population measures the distance between the empirical distribution function and the closest unimodal distribution function (or k-modal distribution function when testing for k modes). Its properties are examined and multivariate extensions are proposed. Ultrametric and evolutionary distances on trees are considered briefly.Research supported by the National Science Foundation Grant No. MCS-8102280.     

Tree enumeration modulo a consensus

The number of trees withn labeled terminal vertices grows too rapidly withn to permit exhaustive searches for Steiner trees or other kinds of optima in cladistics and related areas Often, however, structured constraints are known and may be imposed on the set of trees to be scanned These constraints may be formulated in terms of a consensus among the trees to be searched We calculate the reduction in the number of trees to be enumerated as a function of properties of the imposed consensusThis work was supported in part by the Natural Sciences and Engineering Research Council of Canada through operating grant A8867 to D Sankoff and infrastructure grant A3092 to D Sankoff, R J Cedergren and G Lapalme We are grateful to William H E Day for much encouragement and many helpful suggestions     

Handling Missing Values with Regularized Iterative Multiple Correspondence Analysis

A common approach to deal with missing values in multivariate exploratory data analysis consists in minimizing the loss function over all non-missing elements, which can be achieved by EM-type algorithms where an iterative imputation of the missing values is performed during the estimation of the axes and components. This paper proposes such an algorithm, named iterative multiple correspondence analysis, to handle missing values in multiple correspondence analysis (MCA). The algorithm, based on an iterative PCA algorithm, is described and its properties are studied. We point out the overfitting problem and propose a regularized version of the algorithm to overcome this major issue. Finally, performances of the regularized iterative MCA algorithm (implemented in the R-package named missMDA) are assessed from both simulations and a real dataset. Results are promising with respect to other methods such as the missing-data passive modified margin method, an adaptation of the missing passive method used in Gifi’s Homogeneity analysis framework.