Comparing Multi-objective and Threshold-moving ROC Curve Generation for a Prototype-based Classifier

Proceedings of: GECCO 2013: 15th International Conference on Genetic and Evolutionary Computation Conference (Amsterdam, The Netherlands, July 06-10, 2013): a recombination of the 22nd International Conference on Genetic Algorithms (ICGA) and the 18th Annual Genetic Programming Conference (GP), Amsterdam, The Netherlands, July 06-10, 2013Receiver Operating Characteristics (ROC) curves represent the performance of a classifier for all possible operating con-ditions, i.e., for all preferences regarding the tradeoff be-tween false positives and false negatives. The generation of a ROC curve generally involves the training of a single classifier for a given set of operating conditions, with the subsequent use of threshold-moving to obtain a complete ROC curve. Recent work has shown that the generation of ROC curves may also be formulated as a multi-objective optimization problem in ROC space: the goals to be min-imized are the false positive and false negative rates. This technique also produces a single ROC curve, but the curve may derive from operating points for a number of different classifiers. This paper aims to provide an empirical compar-ison of the performance of both of the above approaches, for the specific case of prototype-based classifiers. Results on synthetic and real domains shows a performance advantage for the multi-objective approach.GECCO 2013 Presentation slidesThis work has been funded by the Spanish Ministry of Science under contract TIN2011-28336 (MOVES project)En prens

An optimized TOPS+ comparison method for enhanced TOPS models

This article has been made available through the Brunel Open Access Publishing Fund.Background Although methods based on highly abstract descriptions of protein structures, such as VAST and TOPS, can perform very fast protein structure comparison, the results can lack a high degree of biological significance. Previously we have discussed the basic mechanisms of our novel method for structure comparison based on our TOPS+ model (Topological descriptions of Protein Structures Enhanced with Ligand Information). In this paper we show how these results can be significantly improved using parameter optimization, and we call the resulting optimised TOPS+ method as advanced TOPS+ comparison method i.e. advTOPS+. Results We have developed a TOPS+ string model as an improvement to the TOPS [1-3] graph model by considering loops as secondary structure elements (SSEs) in addition to helices and strands, representing ligands as first class objects, and describing interactions between SSEs, and SSEs and ligands, by incoming and outgoing arcs, annotating SSEs with the interaction direction and type. Benchmarking results of an all-against-all pairwise comparison using a large dataset of 2,620 non-redundant structures from the PDB40 dataset [4] demonstrate the biological significance, in terms of SCOP classification at the superfamily level, of our TOPS+ comparison method. Conclusions Our advanced TOPS+ comparison shows better performance on the PDB40 dataset [4] compared to our basic TOPS+ method, giving 90 percent accuracy for SCOP alpha+beta; a 6 percent increase in accuracy compared to the TOPS and basic TOPS+ methods. It also outperforms the TOPS, basic TOPS+ and SSAP comparison methods on the Chew-Kedem dataset [5], achieving 98 percent accuracy. Software Availability: The TOPS+ comparison server is available at http://balabio.dcs.gla.ac.uk/mallika/WebTOPS/.This article is available through the Brunel Open Access Publishing Fun

Composite Materials with Combined Electronic and Ionic Properties

In this work, we develop a new type of composite material that combines both electrocatalytic and ionic properties, by doping a silver metal catalyst with an anion-conducting ionomer at the molecular level. We show that ionomer entrapment into the silver metallic structure is possible, imparting unique properties to the catalytic character of the metallic silver. The novel composite material is tested as the cathode electrode of fuel cells, showing significant improvement in cell performance as compared with the undoped counterpart. This new type of material may then replace the current design of electrodes in advanced fuel cells or other electrochemical devices. The possibility to merge different properties into one composite material by molecular entrapment in metals can open the way to new materials, leading to unexplored fields and applications

Hierarchical information clustering by means of topologically embedded graphs

We introduce a graph-theoretic approach to extract clusters and hierarchies in complex data-sets in an unsupervised and deterministic manner, without the use of any prior information. This is achieved by building topologically embedded networks containing the subset of most significant links and analyzing the network structure. For a planar embedding, this method provides both the intra-cluster hierarchy, which describes the way clusters are composed, and the inter-cluster hierarchy which describes how clusters gather together. We discuss performance, robustness and reliability of this method by first investigating several artificial data-sets, finding that it can outperform significantly other established approaches. Then we show that our method can successfully differentiate meaningful clusters and hierarchies in a variety of real data-sets. In particular, we find that the application to gene expression patterns of lymphoma samples uncovers biologically significant groups of genes which play key-roles in diagnosis, prognosis and treatment of some of the most relevant human lymphoid malignancies.Comment: 33 Pages, 18 Figures, 5 Table

Medoid-based clustering using ant colony optimization

The application of ACO-based algorithms in data mining has been growing over the last few years, and several supervised and unsupervised learning algorithms have been developed using this bio-inspired approach. Most recent works about unsupervised learning have focused on clustering, showing the potential of ACO-based techniques. However, there are still clustering areas that are almost unexplored using these techniques, such as medoid-based clustering. Medoid-based clustering methods are helpful—compared to classical centroid-based techniques—when centroids cannot be easily defined. This paper proposes two medoid-based ACO clustering algorithms, where the only information needed is the distance between data: one algorithm that uses an ACO procedure to determine an optimal medoid set (METACOC algorithm) and another algorithm that uses an automatic selection of the number of clusters (METACOC-K algorithm). The proposed algorithms are compared against classical clustering approaches using synthetic and real-world datasets

Classification of motor imagery tasks for BCI with multiresolution analysis and multiobjective feature selection

Background: Brain-computer interfacing (BCI) applications based on the classification of electroencephalographic (EEG) signals require solving high-dimensional pattern classification problems with such a relatively small number of training patterns that curse of dimensionality problems usually arise. Multiresolution analysis (MRA) has useful properties for signal analysis in both temporal and spectral analysis, and has been broadly used in the BCI field. However, MRA usually increases the dimensionality of the input data. Therefore, some approaches to feature selection or feature dimensionality reduction should be considered for improving the performance of the MRA based BCI. Methods: This paper investigates feature selection in the MRA-based frameworks for BCI. Several wrapper approaches to evolutionary multiobjective feature selection are proposed with different structures of classifiers. They are evaluated by comparing with baseline methods using sparse representation of features or without feature selection. Results and conclusion: The statistical analysis, by applying the Kolmogorov-Smirnoff and Kruskal-Wallis tests to the means of the Kappa values evaluated by using the test patterns in each approach, has demonstrated some advantages of the proposed approaches. In comparison with the baseline MRA approach used in previous studies, the proposed evolutionary multiobjective feature selection approaches provide similar or even better classification performances, with significant reduction in the number of features that need to be computed

Linear, Deterministic, and Order-Invariant Initialization Methods for the K-Means Clustering Algorithm

Over the past five decades, k-means has become the clustering algorithm of choice in many application domains primarily due to its simplicity, time/space efficiency, and invariance to the ordering of the data points. Unfortunately, the algorithm's sensitivity to the initial selection of the cluster centers remains to be its most serious drawback. Numerous initialization methods have been proposed to address this drawback. Many of these methods, however, have time complexity superlinear in the number of data points, which makes them impractical for large data sets. On the other hand, linear methods are often random and/or sensitive to the ordering of the data points. These methods are generally unreliable in that the quality of their results is unpredictable. Therefore, it is common practice to perform multiple runs of such methods and take the output of the run that produces the best results. Such a practice, however, greatly increases the computational requirements of the otherwise highly efficient k-means algorithm. In this chapter, we investigate the empirical performance of six linear, deterministic (non-random), and order-invariant k-means initialization methods on a large and diverse collection of data sets from the UCI Machine Learning Repository. The results demonstrate that two relatively unknown hierarchical initialization methods due to Su and Dy outperform the remaining four methods with respect to two objective effectiveness criteria. In addition, a recent method due to Erisoglu et al. performs surprisingly poorly.Comment: 21 pages, 2 figures, 5 tables, Partitional Clustering Algorithms (Springer, 2014). arXiv admin note: substantial text overlap with arXiv:1304.7465, arXiv:1209.196