Metaheuristic approaches for the quartet method of hierarchical clustering

Given a set of objects and their pairwise distances, we wish to determine a visual representation of the data. We use the quartet paradigm to compute a hierarchy of clusters of the objects. The method is based on an NP-hard graph optimization problem called the Minimum Quartet Tree Cost problem. This paper presents and compares several metaheuristic approaches to approximate the optimal hierarchy. The performance of the algorithms is tested through extensive computational experiments and it is shown that the Reduced Variable Neighbourhood Search metaheuristic is the most effective approach to the problem, obtaining high quality solutions in short computational running times

Complex network classification using partially self-avoiding deterministic walks

Complex networks have attracted increasing interest from various fields of science. It has been demonstrated that each complex network model presents specific topological structures which characterize its connectivity and dynamics. Complex network classification rely on the use of representative measurements that model topological structures. Although there are a large number of measurements, most of them are correlated. To overcome this limitation, this paper presents a new measurement for complex network classification based on partially self-avoiding walks. We validate the measurement on a data set composed by 40.000 complex networks of four well-known models. Our results indicate that the proposed measurement improves correct classification of networks compared to the traditional ones

Community Detection via Maximization of Modularity and Its Variants

In this paper, we first discuss the definition of modularity (Q) used as a metric for community quality and then we review the modularity maximization approaches which were used for community detection in the last decade. Then, we discuss two opposite yet coexisting problems of modularity optimization: in some cases, it tends to favor small communities over large ones while in others, large communities over small ones (so called the resolution limit problem). Next, we overview several community quality metrics proposed to solve the resolution limit problem and discuss Modularity Density (Qds) which simultaneously avoids the two problems of modularity. Finally, we introduce two novel fine-tuned community detection algorithms that iteratively attempt to improve the community quality measurements by splitting and merging the given network community structure. The first of them, referred to as Fine-tuned Q, is based on modularity (Q) while the second one is based on Modularity Density (Qds) and denoted as Fine-tuned Qds. Then, we compare the greedy algorithm of modularity maximization (denoted as Greedy Q), Fine-tuned Q, and Fine-tuned Qds on four real networks, and also on the classical clique network and the LFR benchmark networks, each of which is instantiated by a wide range of parameters. The results indicate that Fine-tuned Qds is the most effective among the three algorithms discussed. Moreover, we show that Fine-tuned Qds can be applied to the communities detected by other algorithms to significantly improve their results

Blind protein structure prediction using accelerated free-energy simulations.

We report a key proof of principle of a new acceleration method [Modeling Employing Limited Data (MELD)] for predicting protein structures by molecular dynamics simulation. It shows that such Boltzmann-satisfying techniques are now sufficiently fast and accurate to predict native protein structures in a limited test within the Critical Assessment of Structure Prediction (CASP) community-wide blind competition

A Fast Quartet Tree Heuristic for Hierarchical Clustering

The Minimum Quartet Tree Cost problem is to construct an optimal weight tree from the $3{n \choose 4}$ weighted quartet topologies on $n$ objects, where optimality means that the summed weight of the embedded quartet topologies is optimal (so it can be the case that the optimal tree embeds all quartets as nonoptimal topologies). We present a Monte Carlo heuristic, based on randomized hill climbing, for approximating the optimal weight tree, given the quartet topology weights. The method repeatedly transforms a dendrogram, with all objects involved as leaves, achieving a monotonic approximation to the exact single globally optimal tree. The problem and the solution heuristic has been extensively used for general hierarchical clustering of nontree-like (non-phylogeny) data in various domains and across domains with heterogeneous data. We also present a greatly improved heuristic, reducing the running time by a factor of order a thousand to ten thousand. All this is implemented and available, as part of the CompLearn package. We compare performance and running time of the original and improved versions with those of UPGMA, BioNJ, and NJ, as implemented in the SplitsTree package on genomic data for which the latter are optimized. Keywords: Data and knowledge visualization, Pattern matching--Clustering--Algorithms/Similarity measures, Hierarchical clustering, Global optimization, Quartet tree, Randomized hill-climbing,Comment: LaTeX, 40 pages, 11 figures; this paper has substantial overlap with arXiv:cs/0606048 in cs.D

Tree Structured Dirichlet Processes for Hierarchical Morphological Segmentation

This article presents a probabilistic hierarchical clustering model for morphological segmentation In contrast to existing approaches to morphology learning, our method allows learning hierarchical organization of word morphology as a collection of tree structured paradigms. The model is fully unsupervised and based on the hierarchical Dirichlet process. Tree hierarchies are learned along with the corresponding morphological paradigms simultaneously. Our model is evaluated on Morpho Challenge and shows competitive performance when compared to state-of-the-art unsupervised morphological segmentation systems. Although we apply this model for morphological segmentation, the model itself can also be used for hierarchical clustering of other types of data