Ground truth clustering is not the optimum clustering

Abstract

The clustering of data is one of the most important and challenging topics in data science. The minimum sum-of-squares clustering (MSSC) problem asks to cluster the data points into $k$ clusters such that the sum of squared distances between the data points and their cluster centers (centroids) is minimized. This problem is NP-hard, but there exist exact solvers that can solve such problem to optimality for small or medium size instances. In this paper, we use a branch-and-bound solver based on semidefinite programming relaxations called SOS-SDP to compute the optimum solutions of the MSSC problem for various $k$ and for multiple datasets, with real and artificial data, for which the data provider has provided ground truth clustering. Next, we use several extrinsic and intrinsic measures to evaluate how the optimum clustering and ground truth clustering matches, and how well these clusterings perform with respect to the criteria underlying the intrinsic measures. Our calculations show that the ground truth clusterings are generally far from the optimum solution to the MSSC problem. Moreover, the intrinsic measures evaluated on the ground truth clusterings are generally significantly worse compared to the optimum clusterings. However, when the ground truth clustering is in the form of convex sets, e.g., ellipsoids, that are well separated from each other, the ground truth clustering comes very close to the optimum clustering.