Perhaps the most common criterion for partitioning a data set is the minimization of the within-cluster sums of squared deviation from cluster centroids. Although optimal solution procedures for within-cluster sums of squares (WCSS) partitioning are computationally feasible for small data sets, heuristic procedures are required for most practical applications in the behavioral sciences. We compared the performances of nine prominent heuristic procedures for WCSS partitioning across 324 simulated data sets representative of a broad spectrum of test conditions. Performance comparisons focused on both percentage deviation from the “best-found” WCSS values, as well as recovery of true cluster structure. A real-coded genetic algorithm and variable neighborhood search heuristic were the most effective methods; however, a straightforward two-stage heuristic algorithm, HK-means, also yielded exceptional performance. A follow-up experiment using 13 empirical data sets from the clustering literature generally supported the results of the experiment using simulated data. Our findings have important implications for behavioral science researchers, whose theoretical conclusions could be adversely affected by poor algorithmic performances.

Dynamic programming methods for matrix permutation problems in combinatorial data analysis can produce globally-optimal solutions for matrices up to size 30×30, but are computationally infeasible for larger matrices because of enormous computer memory requirements. Branch-and-bound methods also guarantee globally-optimal solutions, but computation time considerations generally limit their applicability to matrix sizes no greater than 35×35. Accordingly, a variety of heuristic methods have been proposed for larger matrices, including iterative quadratic assignment, tabu search, simulated annealing, and variable neighborhood search. Although these heuristics can produce exceptional results, they are prone to converge to local optima where the permutation is difficult to dislodge via traditional neighborhood moves (e.g., pairwise interchanges, object-block relocations, object-block reversals, etc.). We show that a heuristic implementation of dynamic programming yields an efficient procedure for escaping local optima. Specifically, we propose applying dynamic programming to reasonably-sized subsequences of consecutive objects in the locally-optimal permutation, identified by simulated annealing, to further improve the value of the objective function. Experimental results are provided for three classic matrix permutation problems in the combinatorial data analysis literature: (a) maximizing a dominance index for an asymmetric proximity matrix; (b) least-squares unidimensional scaling of a symmetric dissimilarity matrix; and (c) approximating an anti-Robinson structure for a symmetric dissimilarity matrix.

There are two well-known methods for obtaining a guaranteed globally optimal solution to the problem of least-squares unidimensional scaling of a symmetric dissimilarity matrix: (a) dynamic programming, and (b) branch-and-bound. Dynamic programming is generally more efficient than branch-and-bound, but the former is limited to matrices with approximately 26 or fewer objects because of computer memory limitations. We present some new branch-and-bound procedures that improve computational efficiency, and enable guaranteed globally optimal solutions to be obtained for matrices with up to 35 objects. Experimental tests were conducted to compare the relative performances of the new procedures, a previously published branch-and-bound algorithm, and a dynamic programming solution strategy. These experiments, which included both synthetic and empirical dissimilarity matrices, yielded the following findings: (a) the new branch-and-bound procedures were often drastically more efficient than the previously published branch-and-bound algorithm, (b) when computationally feasible, the dynamic programming approach was more efficient than each of the branch-and-bound procedures, and (c) the new branch-and-bound procedures require minimal computer memory and can provide optimal solutions for matrices that are too large for dynamic programming implementation.

Although the K-means algorithm for minimizing the within-cluster sums of squared deviations from cluster centroids is perhaps the most common method for applied cluster analyses, a variety of other criteria are available. The p-median model is an especially well-studied clustering problem that requires the selection of p objects to serve as cluster centers. The objective is to choose the cluster centers such that the sum of the Euclidean distances (or some other dissimilarity measure) of objects assigned to each center is minimized. Using 12 data sets from the literature, we demonstrate that a three-stage procedure consisting of a greedy heuristic, Lagrangian relaxation, and a branch-and-bound algorithm can produce globally optimal solutions for p-median problems of nontrivial size (several hundred objects, five or more variables, and up to 10 clusters). We also report the results of an application of the p-median model to an empirical data set from the telecommunications industry.

This paper presents an integer linear programming formulation for the problem of extracting a subset of stimuli from a confusion matrix. The objective is to select stimuli such that total confusion among the stimuli is minimized for a particular subset size. This formulation provides a drastic reduction in the number of variables and constraints relative to a previously proposed formulation for the same problem. An extension of the formulation is provided for a biobjective problem that considers both confusion and recognition in the objective function. Demonstrations using an empirical interletter confusion matrix from the psychological literature revealed that a commercial branch-and-bound integer programming code was always able to identify optimal solutions for both the single-objective and biobjective formulations within a matter of seconds. A further extension and demonstration of the model is provided for the extraction of multiple subsets of stimuli, wherein the objectives are to maximize similarity within subsets and minimize similarity between subsets.

Minimization of the within-cluster sums of squares (WCSS) is one of the most important optimization criteria in cluster analysis. Although cluster analysis modules in commercial software packages typically use heuristic methods for this criterion, optimal approaches can be computationally feasible for problems of modest size. This paper presents a new branch-and-bound algorithm for minimizing WCSS. Algorithmic enhancements include an effective reordering of objects and a repetitive solution approach that precludes the need for splitting the data set, while maintaining strong bounds throughout the solution process. The new algorithm provided optimal solutions for problems with up to 240 objects and eight well-separated clusters. Poorly separated problems with no inherent cluster structure were optimally solved for up to 60 objects and six clusters. The repetitive branch-and-bound algorithm was also successfully applied to three empirical data sets from the classification literature.