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Updated: Apr 26, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Extensions of kmeans-type algorithms: a new clustering framework by integrating intracluster compactness and
Abstract:
Kmeans-type clustering aims at partitioning a data set into clusters such that the objects in a cluster are compact and the objects in different clusters are well separated. However, most kmeans-type clustering algorithms rely on only intracluster compactness while overlooking intercluster separation. In this paper, a series of new clustering algorithms by extending the existing kmeans-type algorithms is proposed by integrating both intracluster compactness and intercluster separation. First, a set of new objective functions for clustering is developed. Based on these objective functions, the corresponding updating rules for the algorithms are then derived analytically. The properties and performances of these algorithms are investigated on several synthetic and real-life data sets. Experimental studies demonstrate that our proposed algorithms outperform the state-of-the-art kmeans-type clustering algorithms with respect to four metrics: accuracy, RandIndex, Fscore, and normal mutual information.
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