Multi-level algorithms for modularity clustering

Modularity is one of the most widely used quality measures for graph clusterings. Maximizing modularity is NP-hard, and the runtime of exact algorithms is prohibitive for large graphs. A simple and effective class of heuristics coarsens the graph by iteratively merging clusters (starting from singletons), and optionally refines the resulting clustering by iteratively moving individual vertices between clusters. Several heuristics of this type have been proposed in the literature, but little is known about their relative performance. This paper experimentally compares existing and new coarsening- and refinement-based heuristics with respect to their effectiveness (achieved modularity) and efficiency (runtime). Concerning coarsening, it turns out that the most widely used criterion for merging clusters (modularity increase) is outperformed by other simple criteria, and that a recent algorithm by Schuetz and Caflisch is no improvement over simple greedy coarsening for these criteria. Concerning refinement, a new multi-level algorithm is shown to produce significantly better clusterings than conventional single-level algorithms. A comparison with published benchmark results and algorithm implementations shows that combinations of coarsening and multi-level refinement are competitive with the best algorithms in the literature.Comment: 12 pages, 10 figures, see http://www.informatik.tu-cottbus.de/~rrotta/ for downloading the graph clustering softwar

Chemoinformatics Research at the University of Sheffield: A History and Citation Analysis

This paper reviews the work of the Chemoinformatics Research Group in the Department of Information Studies at the University of Sheffield, focusing particularly on the work carried out in the period 1985-2002. Four major research areas are discussed, these involving the development of methods for: substructure searching in databases of three-dimensional structures, including both rigid and flexible molecules; the representation and searching of the Markush structures that occur in chemical patents; similarity searching in databases of both two-dimensional and three-dimensional structures; and compound selection and the design of combinatorial libraries. An analysis of citations to 321 publications from the Group shows that it attracted a total of 3725 residual citations during the period 1980-2002. These citations appeared in 411 different journals, and involved 910 different citing organizations from 54 different countries, thus demonstrating the widespread impact of the Group's work

The Evaluation Of Molecular Similarity And Molecular Diversity Methods Using Biological Activity Data

This paper reviews the techniques available for quantifying the effectiveness of methods for molecule similarity and molecular diversity, focusing in particular on similarity searching and on compound selection procedures. The evaluation criteria considered are based on biological activity data, both qualitative and quantitative, with rather different criteria needing to be used depending on the type of data available