Refined Complexity of PCA with Outliers

Principal component analysis (PCA) is one of the most fundamental procedures in exploratory data analysis and is the basic step in applications ranging from quantitative finance and bioinformatics to image analysis and neuroscience. However, it is well-documented that the applicability of PCA in many real scenarios could be constrained by an "immune deficiency" to outliers such as corrupted observations. We consider the following algorithmic question about the PCA with outliers. For a set of $n$ points in $\mathbb{R}^{d}$, how to learn a subset of points, say 1% of the total number of points, such that the remaining part of the points is best fit into some unknown $r$-dimensional subspace? We provide a rigorous algorithmic analysis of the problem. We show that the problem is solvable in time $n^{O(d^2)}$. In particular, for constant dimension the problem is solvable in polynomial time. We complement the algorithmic result by the lower bound, showing that unless Exponential Time Hypothesis fails, in time $f(d)n^{o(d)}$, for any function $f$ of $d$, it is impossible not only to solve the problem exactly but even to approximate it within a constant factor.Comment: To be presented at ICML 201

Robust PCA as Bilinear Decomposition with Outlier-Sparsity Regularization

Principal component analysis (PCA) is widely used for dimensionality reduction, with well-documented merits in various applications involving high-dimensional data, including computer vision, preference measurement, and bioinformatics. In this context, the fresh look advocated here permeates benefits from variable selection and compressive sampling, to robustify PCA against outliers. A least-trimmed squares estimator of a low-rank bilinear factor analysis model is shown closely related to that obtained from an $\ell_0$-(pseudo)norm-regularized criterion encouraging sparsity in a matrix explicitly modeling the outliers. This connection suggests robust PCA schemes based on convex relaxation, which lead naturally to a family of robust estimators encompassing Huber's optimal M-class as a special case. Outliers are identified by tuning a regularization parameter, which amounts to controlling sparsity of the outlier matrix along the whole robustification path of (group) least-absolute shrinkage and selection operator (Lasso) solutions. Beyond its neat ties to robust statistics, the developed outlier-aware PCA framework is versatile to accommodate novel and scalable algorithms to: i) track the low-rank signal subspace robustly, as new data are acquired in real time; and ii) determine principal components robustly in (possibly) infinite-dimensional feature spaces. Synthetic and real data tests corroborate the effectiveness of the proposed robust PCA schemes, when used to identify aberrant responses in personality assessment surveys, as well as unveil communities in social networks, and intruders from video surveillance data.Comment: 30 pages, submitted to IEEE Transactions on Signal Processin

Rotationally Invariant Image Representation for Viewing Direction Classification in Cryo-EM

We introduce a new rotationally invariant viewing angle classification method for identifying, among a large number of Cryo-EM projection images, similar views without prior knowledge of the molecule. Our rotationally invariant features are based on the bispectrum. Each image is denoised and compressed using steerable principal component analysis (PCA) such that rotating an image is equivalent to phase shifting the expansion coefficients. Thus we are able to extend the theory of bispectrum of 1D periodic signals to 2D images. The randomized PCA algorithm is then used to efficiently reduce the dimensionality of the bispectrum coefficients, enabling fast computation of the similarity between any pair of images. The nearest neighbors provide an initial classification of similar viewing angles. In this way, rotational alignment is only performed for images with their nearest neighbors. The initial nearest neighbor classification and alignment are further improved by a new classification method called vector diffusion maps. Our pipeline for viewing angle classification and alignment is experimentally shown to be faster and more accurate than reference-free alignment with rotationally invariant K-means clustering, MSA/MRA 2D classification, and their modern approximations

Protein docking refinement by convex underestimation in the low-dimensional subspace of encounter complexes

We propose a novel stochastic global optimization algorithm with applications to the refinement stage of protein docking prediction methods. Our approach can process conformations sampled from multiple clusters, each roughly corresponding to a different binding energy funnel. These clusters are obtained using a density-based clustering method. In each cluster, we identify a smooth “permissive” subspace which avoids high-energy barriers and then underestimate the binding energy function using general convex polynomials in this subspace. We use the underestimator to bias sampling towards its global minimum. Sampling and subspace underestimation are repeated several times and the conformations sampled at the last iteration form a refined ensemble. We report computational results on a comprehensive benchmark of 224 protein complexes, establishing that our refined ensemble significantly improves the quality of the conformations of the original set given to the algorithm. We also devise a method to enhance the ensemble from which near-native models are selected.Published versio

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