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

Scalable k-Means Clustering via Lightweight Coresets

Coresets are compact representations of data sets such that models trained on a coreset are provably competitive with models trained on the full data set. As such, they have been successfully used to scale up clustering models to massive data sets. While existing approaches generally only allow for multiplicative approximation errors, we propose a novel notion of lightweight coresets that allows for both multiplicative and additive errors. We provide a single algorithm to construct lightweight coresets for k-means clustering as well as soft and hard Bregman clustering. The algorithm is substantially faster than existing constructions, embarrassingly parallel, and the resulting coresets are smaller. We further show that the proposed approach naturally generalizes to statistical k-means clustering and that, compared to existing results, it can be used to compute smaller summaries for empirical risk minimization. In extensive experiments, we demonstrate that the proposed algorithm outperforms existing data summarization strategies in practice.Comment: To appear in the 24th ACM SIGKDD International Conference on Knowledge Discovery & Data Mining (KDD

Dynamic Clustering via Asymptotics of the Dependent Dirichlet Process Mixture

This paper presents a novel algorithm, based upon the dependent Dirichlet process mixture model (DDPMM), for clustering batch-sequential data containing an unknown number of evolving clusters. The algorithm is derived via a low-variance asymptotic analysis of the Gibbs sampling algorithm for the DDPMM, and provides a hard clustering with convergence guarantees similar to those of the k-means algorithm. Empirical results from a synthetic test with moving Gaussian clusters and a test with real ADS-B aircraft trajectory data demonstrate that the algorithm requires orders of magnitude less computational time than contemporary probabilistic and hard clustering algorithms, while providing higher accuracy on the examined datasets.Comment: This paper is from NIPS 2013. Please use the following BibTeX citation: @inproceedings{Campbell13_NIPS, Author = {Trevor Campbell and Miao Liu and Brian Kulis and Jonathan P. How and Lawrence Carin}, Title = {Dynamic Clustering via Asymptotics of the Dependent Dirichlet Process}, Booktitle = {Advances in Neural Information Processing Systems (NIPS)}, Year = {2013}

A Convex Formulation for Spectral Shrunk Clustering

Spectral clustering is a fundamental technique in the field of data mining and information processing. Most existing spectral clustering algorithms integrate dimensionality reduction into the clustering process assisted by manifold learning in the original space. However, the manifold in reduced-dimensional subspace is likely to exhibit altered properties in contrast with the original space. Thus, applying manifold information obtained from the original space to the clustering process in a low-dimensional subspace is prone to inferior performance. Aiming to address this issue, we propose a novel convex algorithm that mines the manifold structure in the low-dimensional subspace. In addition, our unified learning process makes the manifold learning particularly tailored for the clustering. Compared with other related methods, the proposed algorithm results in more structured clustering result. To validate the efficacy of the proposed algorithm, we perform extensive experiments on several benchmark datasets in comparison with some state-of-the-art clustering approaches. The experimental results demonstrate that the proposed algorithm has quite promising clustering performance.Comment: AAAI201

Reducing the Time Requirement of k-Means Algorithm

Traditional k-means and most k-means variants are still computationally expensive for large datasets, such as microarray data, which have large datasets with large dimension size d. In k-means clustering, we are given a set of n data points in ddimensional space Rd and an integer k. The problem is to determine a set of k points in Rd, called centers, so as to minimize the mean squared distance from each data point to its nearest center. In this work, we develop a novel k-means algorithm, which is simple but more efficient than the traditional k-means and the recent enhanced k-means. Our new algorithm is based on the recently established relationship between principal component analysis and the k-means clustering. We provided the correctness proof for this algorithm. Results obtained from testing the algorithm on three biological data and six non-biological data (three of these data are real, while the other three are simulated) also indicate that our algorithm is empirically faster than other known k-means algorithms. We assessed the quality of our algorithm clusters against the clusters of a known structure using the Hubert-Arabie Adjusted Rand index (ARIHA). We found that when k is close to d, the quality is good (ARIHA.0.8) and when k is not close to d, the quality of our new k-means algorithm is excellent (ARIHA.0.9). In this paper, emphases are on the reduction of the time requirement of the k-means algorithm and its application to microarray data due to the desire to create a tool for clustering and malaria research. However, the new clustering algorithm can be used for other clustering needs as long as an appropriate measure of distance between the centroids and the members is used. This has been demonstrated in this work on six non-biological data

Parallel Hierarchical Affinity Propagation with MapReduce

The accelerated evolution and explosion of the Internet and social media is generating voluminous quantities of data (on zettabyte scales). Paramount amongst the desires to manipulate and extract actionable intelligence from vast big data volumes is the need for scalable, performance-conscious analytics algorithms. To directly address this need, we propose a novel MapReduce implementation of the exemplar-based clustering algorithm known as Affinity Propagation. Our parallelization strategy extends to the multilevel Hierarchical Affinity Propagation algorithm and enables tiered aggregation of unstructured data with minimal free parameters, in principle requiring only a similarity measure between data points. We detail the linear run-time complexity of our approach, overcoming the limiting quadratic complexity of the original algorithm. Experimental validation of our clustering methodology on a variety of synthetic and real data sets (e.g. images and point data) demonstrates our competitiveness against other state-of-the-art MapReduce clustering techniques