A Hyperparameter-Free, Fast and Efficient Framework to Detect Clusters From Limited Samples Based on Ultra High-Dimensional Features

Abstract

Clustering is a challenging problem in machine learning in which one attempts to group $N$ objects into $K_{0}$ groups based on $P$ features measured on each object. In this article, we examine the case where $N \ll P$ and $K_{0}$ is not known. Clustering in such high dimensional, small sample size settings has numerous applications in biology, medicine, the social sciences, clinical trials, and other scientific and experimental fields. Whereas most existing clustering algorithms either require the number of clusters to be known a priori or are sensitive to the choice of tuning parameters, our method does not require the prior specification of $K_{0}$ or any tuning parameters. This represents an important advantage for our method because training data are not available in the applications we consider (i.e., in unsupervised learning problems). Without training data, estimating $K_{0}$ and other hyperparameters–and thus applying alternative clustering algorithms–can be difficult and lead to inaccurate results. Our method is based on a simple transformation of the Gram matrix and application of the strong law of large numbers to the transformed matrix. If the correlation between features decays as the number of features grows, we show that the transformed feature vectors concentrate tightly around their respective cluster expectations in a low-dimensional space. This result simplifies the detection and visualization of the unknown cluster configuration. We illustrate the algorithm by applying it to 32 benchmarked microarray datasets, each containing thousands of genomic features measured on a relatively small number of tissue samples. Compared to 21 other commonly used clustering methods, we find that the proposed algorithm is faster and twice as accurate in determining the “best” cluster configuration.