Exact algorithms for minimum sum-of-squares clustering

NP-Hardness of Euclidean sum-of-squares clustering -- Computational complexity -- An incorrect reduction from the K-section problem -- A new proof by reduction from the densest cut problem -- Evaluating a branch-and-bound RLT-based algorithm for minimum sum-of-squares clustering -- Reformulation-Linearization technique for the MSSC -- Branch-and-bound for the MSSC -- An attempt at reproducting computational results -- Breaking symmetry and convex hull inequalities -- A branch-and-cut SDP-based algorithm for minimum sum-of-squares clustering -- Equivalence of MSSC to 0-1 SDP -- A branch-and cut algorithm for the 0-1 SDP formulation -- Computational experiments -- An improved column generation algorithm for minimum sum-of-squares clustering -- Column generation algorithm revisited -- A geometric approach -- Generalization to the Euclidean space -- Computational results

A Comparative Study of Efficient Initialization Methods for the K-Means Clustering Algorithm

K-means is undoubtedly the most widely used partitional clustering algorithm. Unfortunately, due to its gradient descent nature, this algorithm is highly sensitive to the initial placement of the cluster centers. Numerous initialization methods have been proposed to address this problem. In this paper, we first present an overview of these methods with an emphasis on their computational efficiency. We then compare eight commonly used linear time complexity initialization methods on a large and diverse collection of data sets using various performance criteria. Finally, we analyze the experimental results using non-parametric statistical tests and provide recommendations for practitioners. We demonstrate that popular initialization methods often perform poorly and that there are in fact strong alternatives to these methods.Comment: 17 pages, 1 figure, 7 table

Unsupervised cryo-EM data clustering through adaptively constrained K-means algorithm

In single-particle cryo-electron microscopy (cryo-EM), K-means clustering algorithm is widely used in unsupervised 2D classification of projection images of biological macromolecules. 3D ab initio reconstruction requires accurate unsupervised classification in order to separate molecular projections of distinct orientations. Due to background noise in single-particle images and uncertainty of molecular orientations, traditional K-means clustering algorithm may classify images into wrong classes and produce classes with a large variation in membership. Overcoming these limitations requires further development on clustering algorithms for cryo-EM data analysis. We propose a novel unsupervised data clustering method building upon the traditional K-means algorithm. By introducing an adaptive constraint term in the objective function, our algorithm not only avoids a large variation in class sizes but also produces more accurate data clustering. Applications of this approach to both simulated and experimental cryo-EM data demonstrate that our algorithm is a significantly improved alterative to the traditional K-means algorithm in single-particle cryo-EM analysis.Comment: 35 pages, 14 figure

Algorithmic and Statistical Perspectives on Large-Scale Data Analysis

In recent years, ideas from statistics and scientific computing have begun to interact in increasingly sophisticated and fruitful ways with ideas from computer science and the theory of algorithms to aid in the development of improved worst-case algorithms that are useful for large-scale scientific and Internet data analysis problems. In this chapter, I will describe two recent examples---one having to do with selecting good columns or features from a (DNA Single Nucleotide Polymorphism) data matrix, and the other having to do with selecting good clusters or communities from a data graph (representing a social or information network)---that drew on ideas from both areas and that may serve as a model for exploiting complementary algorithmic and statistical perspectives in order to solve applied large-scale data analysis problems.Comment: 33 pages. To appear in Uwe Naumann and Olaf Schenk, editors, "Combinatorial Scientific Computing," Chapman and Hall/CRC Press, 201