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Further heuristics for $k$-means: The merge-and-split heuristic and the $(k,l)$-means

Finding the optimal $k$-means clustering is NP-hard in general and many heuristics have been designed for minimizing monotonically the $k$-means objective. We first show how to extend Lloyd's batched relocation heuristic and Hartigan's single-point relocation heuristic to take into account empty-cluster and single-point cluster events, respectively. Those events tend to increasingly occur when $k$ or $d$ increases, or when performing several restarts. First, we show that those special events are a blessing because they allow to partially re-seed some cluster centers while further minimizing the $k$-means objective function. Second, we describe a novel heuristic, merge-and-split $k$-means, that consists in merging two clusters and splitting this merged cluster again with two new centers provided it improves the $k$-means objective. This novel heuristic can improve Hartigan's $k$-means when it has converged to a local minimum. We show empirically that this merge-and-split $k$-means improves over the Hartigan's heuristic which is the {\em de facto} method of choice. Finally, we propose the $(k,l)$-means objective that generalizes the $k$-means objective by associating the data points to their $l$ closest cluster centers, and show how to either directly convert or iteratively relax the $(k,l)$-means into a $k$-means in order to reach better local minima.