Visual data mining: integrating machine learning with information visualization

Today, the data available to tackle many scientific challenges is vast in quantity and diverse in nature. The exploration of heterogeneous information spaces requires suitable mining algorithms as well as effective visual interfaces. Most existing systems concentrate either on mining algorithms or on visualization techniques. Though visual methods developed in information visualization have been helpful, for improved understanding of a complex large high-dimensional dataset, there is a need for an effective projection of such a dataset onto a lower-dimension (2D or 3D) manifold. This paper introduces a flexible visual data mining framework which combines advanced projection algorithms developed in the machine learning domain and visual techniques developed in the information visualization domain. The framework follows Shneiderman’s mantra to provide an effective user interface. The advantage of such an interface is that the user is directly involved in the data mining process. We integrate principled projection methods, such as Generative Topographic Mapping (GTM) and Hierarchical GTM (HGTM), with powerful visual techniques, such as magnification factors, directional curvatures, parallel coordinates, billboarding, and user interaction facilities, to provide an integrated visual data mining framework. Results on a real life high-dimensional dataset from the chemoinformatics domain are also reported and discussed. Projection results of GTM are analytically compared with the projection results from other traditional projection methods, and it is also shown that the HGTM algorithm provides additional value for large datasets. The computational complexity of these algorithms is discussed to demonstrate their suitability for the visual data mining framework.

A Comparative Analysis of Predictive Learning Algorithms on High-Dimensional Microarray Cancer Data

This research evaluates pattern recognition techniques on a subclass of big data where the dimensionality of the input space (p) is much larger than the number of observations (n). Specifically, we evaluate massive gene expression microarray cancer data where the ratio κ is less than one. We explore the statistical and computational challenges inherent in these high dimensional low sample size (HDLSS) problems and present statistical machine learning methods used to tackle and circumvent these difficulties. Regularization and kernel algorithms were explored in this research using seven datasets where κ < 1. These techniques require special attention to tuning necessitating several extensions of cross-validation to be investigated to support better predictive performance. While no single algorithm was universally the best predictor, the regularization technique produced lower test errors in five of the seven datasets studied.

Machine Learning Unsupervised Methods in the Design of an On-board Health Monitoring System for Satellite Applications

The dissertation starts by providing a description of the phenomena related to the increasing importance recently acquired by satellite applications. The spread of such technology comes with implications, such as an increase in maintenance cost, from which derives the interest in developing advanced techniques that favor an augmented autonomy of spacecrafts in health monitoring. Machine learning techniques are widely employed to lay a foundation for effective systems specialized in fault detection by examining telemetry data. Telemetry consists of a considerable amount of information; therefore, the adopted algorithms must be able to handle multivariate data while facing the limitations imposed by on-board hardware features. In the framework of outlier detection, the dissertation addresses the topic of unsupervised machine learning methods. In the unsupervised scenario, lack of prior knowledge of the data behavior is assumed. In the specific, two models are brought to attention, namely Local Outlier Factor and One-Class Support Vector Machines. Their performances are compared in terms of both the achieved prediction accuracy and the equivalent computational cost. Both models are trained and tested upon the same sets of time series data in a variety of settings, finalized at gaining insights on the effect of the increase in dimensionality. The obtained results allow to claim that both models, combined with a proper tuning of their characteristic parameters, successfully comply with the role of outlier detectors in multivariate time series data. Nevertheless, under this specific context, Local Outlier Factor results to be outperforming One-Class SVM, in that it proves to be more stable over a wider range of input parameter values. This property is especially valuable in unsupervised learning since it suggests that the model is keen to adapting to unforeseen patterns.

Novel Machine-Learning Based IC Testing Strategy

The final goal of the thesis should be a real-world application in the production test data environment. This includes the pre-processing of the data, building models and visualizing the results. To do this, different machine learning models, outlier prediction oriented, should be investigated using a real dataset. Finally, the different outlier prediction algorithms should be compared, and their performance discussed.

Data surveillance for infectious diseases: models, complex networks and machine learning

In this thesis, we investigate the role of applied physics in epidemiological surveillance through the application of mathematical models, network science and machine learning. The spread of a communicable disease depends on many biological, social, and health factors. The large masses of data available make it possible, on the one hand, to monitor the evolution and spread of pathogenic organisms; on the other hand, to study the behavior of people, their opinions and habits. Presented here are three lines of research in which an attempt was made to solve real epidemiological problems through data analysis and the use of statistical and mathematical models. In Chapter 1, we applied language-inspired Deep Learning models to transform influenza protein sequences into vectors encoding their information content. We then attempted to reconstruct the antigenic properties of different viral strains using regression models and to identify the mutations responsible for vaccine escape. In Chapter 2, we constructed a compartmental model to describe the spread of a bacterium within a hospital ward. The model was informed and validated on time series of clinical measurements, and a sensitivity analysis was used to assess the impact of different control measures. Finally (Chapter 3) we reconstructed the network of retweets among COVID-19 themed Twitter users in the early months of the SARS-CoV-2 pandemic. By means of community detection algorithms and centrality measures, we characterized users’ attention shifts in the network, showing that scientific communities, initially the most retweeted, lost influence over time to national political communities. In the Conclusion, we highlighted the importance of the work done in light of the main contemporary challenges for epidemiological surveillance. In particular, we present reflections on the importance of nowcasting and forecasting, the relationship between data and scientific research, and the need to unite the different scales of epidemiological surveillance.

Machine learning "as a service" for high energy physics (MLaaS4HEP): evolution of a framework for ML-based physics analyses

The scientific success of the LHC experiments at CERN highly depends on the availability of computing resources which efficiently store, process, and analyse the amount of data collected every year. This is ensured by the Worldwide LHC Computing Grid infrastructure that connect computing centres distributed all over the world with high performance network. LHC has an ambitious experimental program for the coming years, which includes large investments and improvements both for the hardware of the detectors and for the software and computing systems, in order to deal with the huge increase in the event rate expected from the High Luminosity LHC (HL-LHC) phase and consequently with the huge amount of data that will be produced. Since few years the role of Artificial Intelligence has become relevant in the High Energy Physics (HEP) world. Machine Learning (ML) and Deep Learning algorithms have been successfully used in many areas of HEP, like online and offline reconstruction programs, detector simulation, object reconstruction, identification, Monte Carlo generation, and surely they will be crucial in the HL-LHC phase. This thesis aims at contributing to a CMS R&D project, regarding a ML "as a Service" solution for HEP needs (MLaaS4HEP). It consists in a data-service able to perform an entire ML pipeline (in terms of reading data, processing data, training ML models, serving predictions) in a completely model-agnostic fashion, directly using ROOT files of arbitrary size from local or distributed data sources. This framework has been updated adding new features in the data preprocessing phase, allowing more flexibility to the user. Since the MLaaS4HEP framework is experiment agnostic, the ATLAS Higgs Boson ML challenge has been chosen as physics use case, with the aim to test MLaaS4HEP and the contribution done with this work.

Sensitivity and specificity of machine learning classifiers for glaucoma diagnosis using Spectral Domain OCT and standard automated perimetry

PURPOSE: To evaluate the sensitivity and specificity of machine learning classifiers (MLCs) for glaucoma diagnosis using Spectral Domain OCT (SD-OCT) and standard automated perimetry (SAP). METHODS: Observational cross-sectional study. Sixty two glaucoma patients and 48 healthy individuals were included. All patients underwent a complete ophthalmologic examination, achromatic standard automated perimetry (SAP) and retinal nerve fiber layer (RNFL) imaging with SD-OCT (Cirrus HD-OCT; Carl Zeiss Meditec Inc., Dublin, California). Receiver operating characteristic (ROC) curves were obtained for all SD-OCT parameters and global indices of SAP. Subsequently, the following MLCs were tested using parameters from the SD-OCT and SAP: Bagging (BAG), Naive-Bayes (NB), Multilayer Perceptron (MLP), Radial Basis Function (RBF), Random Forest (RAN), Ensemble Selection (ENS), Classification Tree (CTREE), Ada Boost M1(ADA),Support Vector Machine Linear (SVML) and Support Vector Machine Gaussian (SVMG). Areas under the receiver operating characteristic curves (aROC) obtained for isolated SAP and OCT parameters were compared with MLCs using OCT+SAP data. RESULTS: Combining OCT and SAP data, MLCs' aROCs varied from 0.777(CTREE) to 0.946 (RAN).The best OCT+SAP aROC obtained with RAN (0.946) was significantly larger the best single OCT parameter (p<0.05), but was not significantly different from the aROC obtained with the best single SAP parameter (p=0.19). CONCLUSION: Machine learning classifiers trained on OCT and SAP data can successfully discriminate between healthy and glaucomatous eyes. The combination of OCT and SAP measurements improved the diagnostic accuracy compared with OCT data alone.

Improving Alzheimer`s Disease Diagnosis with Machine Learning Techniques

There is not a specific test to diagnose Alzheimer`s disease (AD). Its diagnosis should be based upon clinical history, neuropsychological and laboratory tests, neuroimaging and electroencephalography (EEG). Therefore, new approaches are necessary to enable earlier and more accurate diagnosis and to follow treatment results. In this study we used a Machine Learning (ML) technique, named Support Vector Machine (SVM), to search patterns in EEG epochs to differentiate AD patients from controls. As a result, we developed a quantitative EEG (qEEG) processing method for automatic differentiation of patients with AD from normal individuals, as a complement to the diagnosis of probable dementia. We studied EEGs from 19 normal subjects (14 females/5 males, mean age 71.6 years) and 16 probable mild to moderate symptoms AD patients (14 females/2 males, mean age 73.4 years. The results obtained from analysis of EEG epochs were accuracy 79.9% and sensitivity 83.2%. The analysis considering the diagnosis of each individual patient reached 87.0% accuracy and 91.7% sensitivity.

Machine learning Vasicek model calibration with Gaussian processes

In this article, we calibrate the Vasicek interest rate model under the risk neutral measure by learning the model parameters using Gaussian processes for machine learning regression. The calibration is done by maximizing the likelihood of zero coupon bond log prices, using mean and covariance functions computed analytically, as well as likelihood derivatives with respect to the parameters. The maximization method used is the conjugate gradients. The only prices needed for calibration are zero coupon bond prices and the parameters are directly obtained in the arbitrage free risk neutral measure.

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Discrimination of Brazilian propolis according to the seasoning using chemometrics and machine learning based on UV-Vis scanning data

Propolis is a chemically complex biomass produced by honeybees (Apis mellifera) from plant resins added of salivary enzymes, beeswax, and pollen. The biological activities described for propolis were also identified for donor plants resin, but a big challenge for the standardization of the chemical composition and biological effects of propolis remains on a better understanding of the influence of seasonality on the chemical constituents of that raw material. Since propolis quality depends, among other variables, on the local flora which is strongly influenced by (a)biotic factors over the seasons, to unravel the harvest season effect on the propolis chemical profile is an issue of recognized importance. For that, fast, cheap, and robust analytical techniques seem to be the best choice for large scale quality control processes in the most demanding markets, e.g., human health applications. For that, UV-Visible (UV-Vis) scanning spectrophotometry of hydroalcoholic extracts (HE) of seventy-three propolis samples, collected over the seasons in 2014 (summer, spring, autumn, and winter) and 2015 (summer and autumn) in Southern Brazil was adopted. Further machine learning and chemometrics techniques were applied to the UV-Vis dataset aiming to gain insights as to the seasonality effect on the claimed chemical heterogeneity of propolis samples determined by changes in the flora of the geographic region under study. Descriptive and classification models were built following a chemometric approach, i.e. principal component analysis (PCA) and hierarchical clustering analysis (HCA) supported by scripts written in the R language. The UV-Vis profiles associated with chemometric analysis allowed identifying a typical pattern in propolis samples collected in the summer. Importantly, the discrimination based on PCA could be improved by using the dataset of the fingerprint region of phenolic compounds ( = 280-400m), suggesting that besides the biological activities of those secondary metabolites, they also play a relevant role for the discrimination and classification of that complex matrix through bioinformatics tools. Finally, a series of machine learning approaches, e.g., partial least square-discriminant analysis (PLS-DA), k-Nearest Neighbors (kNN), and Decision Trees showed to be complementary to PCA and HCA, allowing to obtain relevant information as to the sample discrimination.