Handling Class Imbalance Using Swarm Intelligence Techniques, Hybrid Data and Algorithmic Level Solutions

This research focuses mainly on the binary class imbalance problem in data mining. It investigates the use of combined approaches of data and algorithmic level solutions. Moreover, it examines the use of swarm intelligence and population-based techniques to combat the class imbalance problem at all levels, including at the data, algorithmic, and feature level. It also introduces various solutions to the class imbalance problem, in which swarm intelligence techniques like Stochastic Diffusion Search (SDS) and Dispersive Flies Optimisation (DFO) are used. The algorithms were evaluated using experiments on imbalanced datasets, in which the Support Vector Machine (SVM) was used as a classifier. SDS was used to perform informed undersampling of the majority class to balance the dataset. The results indicate that this algorithm improves the classifier performance and can be used on imbalanced datasets. Moreover, SDS was extended further to perform feature selection on high dimensional datasets. Experimental results show that SDS can be used to perform feature selection and improve the classifier performance on imbalanced datasets. Further experiments evaluated DFO as an algorithmic level solution to optimise the SVM kernel parameters when learning from imbalanced datasets. Based on the promising results of DFO in these experiments, the novel approach was extended further to provide a hybrid algorithm that simultaneously optimises the kernel parameters and performs feature selection

Bioinformatics Applications Based On Machine Learning

The great advances in information technology (IT) have implications for many sectors, such as bioinformatics, and has considerably increased their possibilities. This book presents a collection of 11 original research papers, all of them related to the application of IT-related techniques within the bioinformatics sector: from new applications created from the adaptation and application of existing techniques to the creation of new methodologies to solve existing problems

Development and application of distributed computing tools for virtual screening of large compound libraries

Im derzeitigen Drug Discovery Prozess ist die Identifikation eines neuen Targetproteins und dessen potenziellen Liganden langwierig, teuer und zeitintensiv. Die Verwendung von in silico Methoden gewinnt hier zunehmend an Bedeutung und hat sich als wertvolle Strategie zur Erkennung komplexer Zusammenhänge sowohl im Bereich der Struktur von Proteinen wie auch bei Bioaktivitäten erwiesen. Die zunehmende Nachfrage nach Rechenleistung im wissenschaftlichen Bereich sowie eine detaillierte Analyse der generierten Datenmengen benötigen innovative Strategien für die effiziente Verwendung von verteilten Computerressourcen, wie z.B. Computergrids. Diese Grids ergänzen bestehende Technologien um einen neuen Aspekt, indem sie heterogene Ressourcen zur Verfügung stellen und koordinieren. Diese Ressourcen beinhalten verschiedene Organisationen, Personen, Datenverarbeitung, Speicherungs- und Netzwerkeinrichtungen, sowie Daten, Wissen, Software und Arbeitsabläufe. Das Ziel dieser Arbeit war die Entwicklung einer universitätsweit anwendbaren Grid-Infrastruktur - UVieCo (University of Vienna Condor pool) -, welche für die Implementierung von akademisch frei verfügbaren struktur- und ligandenbasierten Drug Discovery Anwendungen verwendet werden kann. Firewall- und Sicherheitsprobleme wurden mittels eines virtuellen privaten Netzwerkes gelöst, wohingegen die Virtualisierung der Computerhardware über das CoLinux Konzept ermöglicht wurde. Dieses ermöglicht, dass unter Linux auszuführende Aufträge auf Windows Maschinen laufen können. Die Effektivität des Grids wurde durch Leistungsmessungen anhand sequenzieller und paralleler Aufgaben ermittelt. Als Anwendungsbeispiel wurde die Assoziation der Expression bzw. der Sensitivitätsprofile von ABC-Transportern mit den Aktivitätsprofilen von Antikrebswirkstoffen durch Data-Mining des NCI (National Cancer Institute) Datensatzes analysiert. Die dabei generierten Datensätze wurden für liganden-basierte Computermethoden wie Shape-Similarity und Klassifikationsalgorithmen mit dem Ziel verwendet, P-glycoprotein (P-gp) Substrate zu identifizieren und sie von Nichtsubstraten zu trennen. Beim Erstellen vorhersagekräftiger Klassifikationsmodelle konnte das Problem der extrem unausgeglichenen Klassenverteilung durch Verwendung der „Cost-Sensitive Bagging“ Methode gelöst werden. Applicability Domain Studien ergaben, dass unser Modell nicht nur die NCI Substanzen gut vorhersagen kann, sondern auch für wirkstoffähnliche Moleküle verwendet werden kann. Die entwickelten Modelle waren relativ einfach, aber doch präzise genug um für virtuelles Screening einer großen chemischen Bibliothek verwendet werden zu können. Dadurch könnten P-gp Substrate schon frühzeitig erkannt werden, was möglicherweise nützlich sein kann zur Entfernung von Substanzen mit schlechten ADMET-Eigenschaften bereits in einer frühen Phase der Arzneistoffentwicklung. Zusätzlich wurden Shape-Similarity und Self-organizing Map Techniken verwendet um neue Substanzen in einer hauseigenen sowie einer großen kommerziellen Datenbank zu identifizieren, die ähnlich zu selektiven Serotonin-Reuptake-Inhibitoren (SSRI) sind und Apoptose induzieren können. Die erhaltenen Treffer besitzen neue chemische Grundkörper und können als Startpunkte für Leitstruktur-Optimierung in Betracht gezogen werden. Die in dieser Arbeit beschriebenen Studien werden nützlich sein um eine verteilte Computerumgebung zu kreieren die vorhandene Ressourcen in einer Organisation nutzt, und die für verschiedene Anwendungen geeignet ist, wie etwa die effiziente Handhabung der Klassifizierung von unausgeglichenen Datensätzen, oder mehrstufiges virtuelles Screening.In the current drug discovery process, the identification of new target proteins and potential ligands is very tedious, expensive and time-consuming. Thus, use of in silico techniques is of utmost importance and proved to be a valuable strategy in detecting complex structural and bioactivity relationships. Increased demands of computational power for tremendous calculations in scientific fields and timely analysis of generated piles of data require innovative strategies for efficient utilization of distributed computing resources in the form of computational grids. Such grids add a new aspect to the emerging information technology paradigm by providing and coordinating the heterogeneous resources such as various organizations, people, computing, storage and networking facilities as well as data, knowledge, software and workflows. The aim of this study was to develop a university-wide applicable grid infrastructure, UVieCo (University of Vienna Condor pool) which can be used for implementation of standard structure- and ligand-based drug discovery applications using freely available academic software. Firewall and security issues were resolved with a virtual private network setup whereas virtualization of computer hardware was done using the CoLinux concept in a way to run Linux-executable jobs inside Windows machines. The effectiveness of the grid was assessed by performance measurement experiments using sequential and parallel tasks. Subsequently, the association of expression/sensitivity profiles of ABC transporters with activity profiles of anticancer compounds was analyzed by mining the data from NCI (National Cancer Institute). The datasets generated in this analysis were utilized with ligand-based computational methods such as shape similarity and classification algorithms to identify and separate P-gp substrates from non-substrates. While developing predictive classification models, the problem of imbalanced class distribution was proficiently addressed using the cost-sensitive bagging approach. Applicability domain experiment revealed that our model not only predicts NCI compounds well, but it can also be applied to drug-like molecules. The developed models were relatively simple but precise enough to be applicable for virtual screening of large chemical libraries for the early identification of P-gp substrates which can potentially be useful to remove compounds of poor ADMET properties in an early phase of drug discovery. Additionally, shape-similarity and self-organizing maps techniques were used to screen in-house as well as a large vendor database for identification of novel selective serotonin reuptake inhibitor (SSRI) like compounds to induce apoptosis. The retrieved hits possess novel chemical scaffolds and can be considered as a starting point for lead optimization studies. The work described in this thesis will be useful to create distributed computing environment using available resources within an organization and can be applied to various applications such as efficient handling of imbalanced data classification problems or multistep virtual screening approach

Cognitive Foundations for Visual Analytics

In this report, we provide an overview of scientific/technical literature on information visualization and VA. Topics discussed include an update and overview of the extensive literature search conducted for this study, the nature and purpose of the field, major research thrusts, and scientific foundations. We review methodologies for evaluating and measuring the impact of VA technologies as well as taxonomies that have been proposed for various purposes to support the VA community. A cognitive science perspective underlies each of these discussions

3rd EGEE User Forum

We have organized this book in a sequence of chapters, each chapter associated with an application or technical theme introduced by an overview of the contents, and a summary of the main conclusions coming from the Forum for the chapter topic. The first chapter gathers all the plenary session keynote addresses, and following this there is a sequence of chapters covering the application flavoured sessions. These are followed by chapters with the flavour of Computer Science and Grid Technology. The final chapter covers the important number of practical demonstrations and posters exhibited at the Forum. Much of the work presented has a direct link to specific areas of Science, and so we have created a Science Index, presented below. In addition, at the end of this book, we provide a complete list of the institutes and countries involved in the User Forum

OFSET_mine:an integrated framework for cardiovascular diseases risk prediction based on retinal vascular function

As cardiovascular disease (CVD) represents a spectrum of disorders that often manifestfor the first time through an acute life-threatening event, early identification of seemingly healthy subjects with various degrees of risk is a priority.More recently, traditional scores used for early identification of CVD risk are slowly being replaced by more sensitive biomarkers that assess individual, rather than population risks for CVD. Among these, retinal vascular function, as assessed by the retinal vessel analysis method (RVA), has been proven as an accurate reflection of subclinical CVD in groups of participants without overt disease but with certain inherited or acquired risk factors. Furthermore, in order to correctly detect individual risk at an early stage, specialized machine learning methods and featureselection techniques that can cope with the characteristics of the data need to bedevised.The main contribution of this thesis is an integrated framework, OFSET_mine, that combinesnovel machine learning methods to produce a bespoke solution for Cardiovascular Risk Prediction based on RVA data that is also applicable to other medical datasets with similar characteristics. The three identified essential characteristics are 1) imbalanced dataset,2) high dimensionality and 3) overlapping feature ranges with the possibility of acquiring new samples. The thesis proposes FiltADASYN as an oversampling method that deals with imbalance, DD_Rank as a feature selection method that handles high dimensionality, and GCO_mine as a method for individual-based classification, all three integrated within the OFSET_mine framework.The new oversampling method FiltADASYN extends Adaptive Synthetic Oversampling(ADASYN) with an additional step to filter the generated samples and improve the reliability of the resultant sample set. The feature selection method DD_Rank is based on Restricted Boltzmann Machine (RBM) and ranks features according to their stability and discrimination power. GCO_mine is a lazy learning method based on Graph Cut Optimization (GCO), which considers both the local arrangements and the global structure of the data.OFSET_mine compares favourably to well established composite techniques. Itex hibits high classification performance when applied to a wide range of benchmark medical datasets with variable sample size, dimensionality and imbalance ratios.When applying OFSET _mine on our RVA data, an accuracy of 99.52% is achieved. In addition, using OFSET, the hybrid solution of FiltADASYN and DD_Rank, with Random Forest on our RVA data produces risk group classifications with accuracy 99.68%. This not only reflects the success of the framework but also establishes RVAas a valuable cardiovascular risk predicto

Applications

Volume 3 describes how resource-aware machine learning methods and techniques are used to successfully solve real-world problems. The book provides numerous specific application examples: in health and medicine for risk modelling, diagnosis, and treatment selection for diseases in electronics, steel production and milling for quality control during manufacturing processes in traffic, logistics for smart cities and for mobile communications

Computational Approaches To Anti-Toxin Therapies And Biomarker Identification

This work describes the fundamental study of two bacterial toxins with computational methods, the rational design of a potent inhibitor using molecular dynamics, as well as the development of two bioinformatic methods for mining genomic data. Clostridium difficile is an opportunistic bacillus which produces two large glucosylating toxins. These toxins, TcdA and TcdB cause severe intestinal damage. As Clostridium difficile harbors considerable antibiotic resistance, one treatment strategy is to prevent the tissue damage that the toxins cause. The catalytic glucosyltransferase domain of TcdA and TcdB was studied using molecular dynamics in the presence of both a protein-protein binding partner and several substrates. These experiments were combined with lead optimization techniques to create a potent irreversible inhibitor which protects 95% of cells in vitro. Dynamics studies on a TcdB cysteine protease domain were performed to an allosteric communication pathway. Comparative analysis of the static and dynamic properties of the TcdA and TcdB glucosyltransferase domains were carried out to determine the basis for the differential lethality of these toxins. Large scale biological data is readily available in the post-genomic era, but it can be difficult to effectively use that data. Two bioinformatics methods were developed to process whole-genome data. Software was developed to return all genes containing a motif in single genome. This provides a list of genes which may be within the same regulatory network or targeted by a specific DNA binding factor. A second bioinformatic method was created to link the data from genome-wide association studies (GWAS) to specific genes. GWAS studies are frequently subjected to statistical analysis, but mutations are rarely investigated structurally. HyDn-SNP-S allows a researcher to find mutations in a gene that correlate to a GWAS studied phenotype. Across human DNA polymerases, this resulted in strongly predictive haplotypes for breast and prostate cancer. Molecular dynamics applied to DNA Polymerase Lambda suggested a structural explanation for the decrease in polymerase fidelity with that mutant. When applied to Histone Deacetylases, mutations were found that alter substrate binding, and post-translational modification

Applications

Volume 3 describes how resource-aware machine learning methods and techniques are used to successfully solve real-world problems. The book provides numerous specific application examples: in health and medicine for risk modelling, diagnosis, and treatment selection for diseases in electronics, steel production and milling for quality control during manufacturing processes in traffic, logistics for smart cities and for mobile communications

An Evolutionary Optimization Algorithm for Automated Classical Machine Learning

Machine learning is an evolving branch of computational algorithms that allow computers to learn from experiences, make predictions, and solve different problems without being explicitly programmed. However, building a useful machine learning model is a challenging process, requiring human expertise to perform various proper tasks and ensure that the machine learning\u27s primary objective --determining the best and most predictive model-- is achieved. These tasks include pre-processing, feature selection, and model selection. Many machine learning models developed by experts are designed manually and by trial and error. In other words, even experts need the time and resources to create good predictive machine learning models. The idea of automated machine learning (AutoML) is to automate a machine learning pipeline to release the burden of substantial development costs and manual processes. The algorithms leveraged in these systems have different hyper-parameters. On the other hand, different input datasets have various features. In both cases, the final performance of the model is closely related to the final selected configuration of features and hyper-parameters. That is why they are considered as crucial tasks in the AutoML. The challenges regarding the computationally expensive nature of tuning hyper-parameters and optimally selecting features create significant opportunities for filling the research gaps in the AutoML field. This dissertation explores how to select the features and tune the hyper-parameters of conventional machine learning algorithms efficiently and automatically. To address the challenges in the AutoML area, novel algorithms for hyper-parameter tuning and feature selection are proposed. The hyper-parameter tuning algorithm aims to provide the optimal set of hyper-parameters in three conventional machine learning models (Random Forest, XGBoost and Support Vector Machine) to obtain best scores regarding performance. On the other hand, the feature selection algorithm looks for the optimal subset of features to achieve the highest performance. Afterward, a hybrid framework is designed for both hyper-parameter tuning and feature selection. The proposed framework can discover close to the optimal configuration of features and hyper-parameters. The proposed framework includes the following components: (1) an automatic feature selection component based on artificial bee colony algorithms and machine learning training, and (2) an automatic hyper-parameter tuning component based on artificial bee colony algorithms and machine learning training for faster training and convergence of the learning models. The whole framework has been evaluated using four real-world datasets in different applications. This framework is an attempt to alleviate the challenges of hyper-parameter tuning and feature selection by using efficient algorithms. However, distributed processing, distributed learning, parallel computing, and other big data solutions are not taken into consideration in this framework