Geometric Methods in Machine Learning and Data Mining

In machine learning, the standard goal of is to find an appropriate statistical model from a model space based on the training data from a data space; while in data mining, the goal is to find interesting patterns in the data from a data space. In both fields, these spaces carry geometric structures that can be exploited using methods that make use of these geometric structures (we shall call them geometric methods), or the problems themselves can be formulated in a way that naturally appeal to these methods. In such cases, studying these geometric structures and then using appropriate geometric methods not only gives insight into existing algorithms, but also helps build new and better algorithms. In my research, I develop methods that exploit geometric structure of problems for a variety of machine learning and data mining problems, and provide strong theoretical and empirical evidence in favor of using them. My dissertation is divided into two parts. In the first part, I develop algorithms to solve a well known problem in data mining i.e. distance embedding problem. In particular, I use tools from computational geometry to build a unified framework for solving a distance embedding problem known as multidimensional scaling (MDS). This geometry-inspired framework results in algorithms that can solve different variants of MDS better than previous state-of-the-art methods. In addition, these algorithms come with many other attractive properties: they are simple, intuitive, easily parallelizable, scalable, and can handle missing data. Furthermore, I extend my unified MDS framework to build scalable algorithms for dimensionality reduction, and also to solve a sensor network localization problem for mobile sensors. Experimental results show the effectiveness of this framework across all problems. In the second part of my dissertation, I turn to problems in machine learning, in particular, use geometry to reason about conjugate priors, develop a model that hybridizes between discriminative and generative frameworks, and build a new set of generative-process-driven kernels. More specifically, this part of my dissertation is devoted to the study of the geometry of the space of probabilistic models associated with statistical generative processes. This study --- based on the theory well grounded in information geometry --- allows me to reason about the appropriateness of conjugate priors from a geometric perspective, and hence gain insight into the large number of existing models that rely on these priors. Furthermore, I use this study to build hybrid models more naturally i.e., by combining discriminative and generative methods using the geometry underlying them, and also to build a family of kernels called generative kernels that can be used as off-the-shelf tool in any kernel learning method such as support vector machines. My experiments of generative kernels demonstrate their effectiveness providing further evidence in favor of using geometric methods

Signal and image processing methods for imaging mass spectrometry data

Imaging mass spectrometry (IMS) has evolved as an analytical tool for many biomedical applications. This thesis focuses on algorithms for the analysis of IMS data produced by matrix assisted laser desorption/ionization (MALDI) time-of-flight (TOF) mass spectrometer. IMS provides mass spectra acquired at a grid of spatial points that can be represented as hyperspectral data or a so-called datacube. Analysis of this large and complex data requires efficient computational methods for matrix factorization and for spatial segmentation. In this thesis, state of the art processing methods are reviewed, compared and improved versions are proposed. Mathematical models for peak shapes are reviewed and evaluated. A simulation model for MALDI-TOF is studied, expanded and developed into a simulator for 2D or 3D MALDI-TOF-IMS data. The simulation approach paves way to statistical evaluation of algorithms for analysis of IMS data by providing a gold standard dataset. [...

Indexing and Retrieval of 3D Articulated Geometry Models

In this PhD research study, we focus on building a content-based search engine for 3D articulated geometry models. 3D models are essential components in nowadays graphic applications, and are widely used in the game, animation and movies production industry. With the increasing number of these models, a search engine not only provides an entrance to explore such a huge dataset, it also facilitates sharing and reusing among different users. In general, it reduces production costs and time to develop these 3D models. Though a lot of retrieval systems have been proposed in recent years, search engines for 3D articulated geometry models are still in their infancies. Among all the works that we have surveyed, reliability and efficiency are the two main issues that hinder the popularity of such systems. In this research, we have focused our attention mainly to address these two issues. We have discovered that most existing works design features and matching algorithms in order to reflect the intrinsic properties of these 3D models. For instance, to handle 3D articulated geometry models, it is common to extract skeletons and use graph matching algorithms to compute the similarity. However, since this kind of feature representation is complex, it leads to high complexity of the matching algorithms. As an example, sub-graph isomorphism can be NP-hard for model graph matching. Our solution is based on the understanding that skeletal matching seeks correspondences between the two comparing models. If we can define descriptive features, the correspondence problem can be solved by bag-based matching where fast algorithms are available. In the first part of the research, we propose a feature extraction algorithm to extract such descriptive features. We then convert the skeletal matching problems into bag-based matching. We further define metric similarity measure so as to support fast search. We demonstrate the advantages of this idea in our experiments. The improvement on precision is 12\% better at high recall. The indexing search of 3D model is 24 times faster than the state of the art if only the first relevant result is returned. However, improving the quality of descriptive features pays the price of high dimensionality. Curse of dimensionality is a notorious problem on large multimedia databases. The computation time scales exponentially as the dimension increases, and indexing techniques may not be useful in such situation. In the second part of the research, we focus ourselves on developing an embedding retrieval framework to solve the high dimensionality problem. We first argue that our proposed matching method projects 3D models on manifolds. We then use manifold learning technique to reduce dimensionality and maximize intra-class distances. We further propose a numerical method to sub-sample and fast search databases. To preserve retrieval accuracy using fewer landmark objects, we propose an alignment method which is also beneficial to existing works for fast search. The advantages of the retrieval framework are demonstrated in our experiments that it alleviates the problem of curse of dimensionality. It also improves the efficiency (3.4 times faster) and accuracy (30\% more accurate) of our matching algorithm proposed above. In the third part of the research, we also study a closely related area, 3D motions. 3D motions are captured by sticking sensor on human beings. These captured data are real human motions that are used to animate 3D articulated geometry models. Creating realistic 3D motions is an expensive and tedious task. Although 3D motions are very different from 3D articulated geometry models, we observe that existing works also suffer from the problem of temporal structure matching. This also leads to low efficiency in the matching algorithms. We apply the same idea of bag-based matching into the work of 3D motions. From our experiments, the proposed method has a 13\% improvement on precision at high recall and is 12 times faster than existing works. As a summary, we have developed algorithms for 3D articulated geometry models and 3D motions, covering feature extraction, feature matching, indexing and fast search methods. Through various experiments, our idea of converting restricted matching to bag-based matching improves matching efficiency and reliability. These have been shown in both 3D articulated geometry models and 3D motions. We have also connected 3D matching to the area of manifold learning. The embedding retrieval framework not only improves efficiency and accuracy, but has also opened a new area of research

Estimation de cartes d'énergie du bruit apériodique de la marche humaine avec une caméra de profondeur pour la détection de pathologies et modèles légers de détection d'objets saillants basés sur l'opposition de couleurs

Cette thèse a pour objectif l’étude de trois problèmes : l’estimation de cartes de saillance de l’énergie du bruit apériodique de la marche humaine par la perception de profondeur pour la détection de pathologies, les modèles de détection d’objets saillants en général et les modèles légers en particulier par l’opposition de couleurs. Comme première contribution, nous proposons un système basé sur une caméra de profondeur et un tapis roulant, qui analyse les parties du corps du patient ayant un mouvement irrégulier, en termes de périodicité, pendant la marche. Nous supposons que la marche d'un sujet sain présente n'importe où dans son corps, pendant les cycles de marche, un signal de profondeur avec un motif périodique sans bruit. La présence de bruit et son importance peuvent être utilisées pour signaler la présence et l'étendue de pathologies chez le sujet. Notre système estime, à partir de chaque séquence vidéo, une carte couleur de saillance montrant les zones de fortes irrégularités de marche, en termes de périodicité, appelées énergie de bruit apériodique, de chaque sujet. Notre système permet aussi de détecter automatiquement les cartes des individus sains et ceux malades. Nous présentons ensuite deux approches pour la détection d’objets saillants. Bien qu’ayant fait l’objet de plusieurs travaux de recherche, la détection d'objets saillants reste un défi. La plupart des modèles traitent la couleur et la texture séparément et les considèrent donc implicitement comme des caractéristiques indépendantes, à tort. Comme deuxième contribution, nous proposons une nouvelle stratégie, à travers un modèle simple, presque sans paramètres internes, générant une carte de saillance robuste pour une image naturelle. Cette stratégie consiste à intégrer la couleur dans les motifs de texture pour caractériser une micro-texture colorée, ceci grâce au motif ternaire local (LTP) (descripteur de texture simple mais puissant) appliqué aux paires de couleurs. La dissemblance entre chaque paire de micro-textures colorées est calculée en tenant compte de la non-linéarité des micro-textures colorées et en préservant leurs distances, donnant une carte de saillance intermédiaire pour chaque espace de couleur. La carte de saillance finale est leur combinaison pour avoir des cartes robustes. Le développement des réseaux de neurones profonds a récemment permis des performances élevées. Cependant, il reste un défi de développer des modèles de même performance pour des appareils avec des ressources limitées. Comme troisième contribution, nous proposons une nouvelle approche pour un modèle léger de réseau neuronal profond de détection d'objets saillants, inspiré par les processus de double opposition du cortex visuel primaire, qui lient inextricablement la couleur et la forme dans la perception humaine des couleurs. Notre modèle proposé, CoSOV1net, est entraîné à partir de zéro, sans utiliser de ``backbones'' de classification d'images ou d'autres tâches. Les expériences sur les ensembles de données les plus utilisés et les plus complexes pour la détection d'objets saillants montrent que CoSOV1Net atteint des performances compétitives avec des modèles de l’état-de-l’art, tout en étant un modèle léger de détection d'objets saillants et pouvant être adapté aux environnements mobiles et aux appareils à ressources limitées.The purpose of this thesis is to study three problems: the estimation of saliency maps of the aperiodic noise energy of human gait using depth perception for pathology detection, and to study models for salient objects detection in general and lightweight models in particular by color opposition. As our first contribution, we propose a system based on a depth camera and a treadmill, which analyzes the parts of the patient's body with irregular movement, in terms of periodicity, during walking. We assume that a healthy subject gait presents anywhere in his (her) body, during gait cycles, a depth signal with a periodic pattern without noise. The presence of noise and its importance can be used to point out presence and extent of the subject’s pathologies. Our system estimates, from each video sequence, a saliency map showing the areas of strong gait irregularities, in terms of periodicity, called aperiodic noise energy, of each subject. Our system also makes it possible to automatically detect the saliency map of healthy and sick subjects. We then present two approaches for salient objects detection. Although having been the subject of many research works, salient objects detection remains a challenge. Most models treat color and texture separately and therefore implicitly consider them as independent feature, erroneously. As a second contribution, we propose a new strategy through a simple model, almost without internal parameters, generating a robust saliency map for a natural image. This strategy consists in integrating color in texture patterns to characterize a colored micro-texture thanks to the local ternary pattern (LTP) (simple but powerful texture descriptor) applied to the color pairs. The dissimilarity between each colored micro-textures pair is computed considering non-linearity from colored micro-textures and preserving their distances. This gives an intermediate saliency map for each color space. The final saliency map is their combination to have robust saliency map. The development of deep neural networks has recently enabled high performance. However, it remains a challenge to develop models of the same performance for devices with limited resources. As a third contribution, we propose a new approach for a lightweight salient objects detection deep neural network model, inspired by the double opponent process in the primary visual cortex, which inextricably links color and shape in human color perception. Our proposed model, namely CoSOV1net, is trained from scratch, without using any image classification backbones or other tasks. Experiments on the most used and challenging datasets for salient objects detection show that CoSOV1Net achieves competitive performance with state-of-the-art models, yet it is a lightweight detection model and it is a salient objects detection that can be adapted to mobile environments and resource-constrained devices

Studies on dimension reduction and feature spaces :

Today's world produces and stores huge amounts of data, which calls for methods that can tackle both growing sizes and growing dimensionalities of data sets. Dimension reduction aims at answering the challenges posed by the latter. Many dimension reduction methods consist of a metric transformation part followed by optimization of a cost function. Several classes of cost functions have been developed and studied, while metrics have received less attention. We promote the view that metrics should be lifted to a more independent role in dimension reduction research. The subject of this work is the interaction of metrics with dimension reduction. The work is built on a series of studies on current topics in dimension reduction and neural network research. Neural networks are used both as a tool and as a target for dimension reduction. When the results of modeling or clustering are represented as a metric, they can be studied using dimension reduction, or they can be used to introduce new properties into a dimension reduction method. We give two examples of such use: visualizing results of hierarchical clustering, and creating supervised variants of existing dimension reduction methods by using a metric that is built on the feature space of a neural network. Combining clustering with dimension reduction results in a novel way for creating space-efficient visualizations, that tell both about hierarchical structure and about distances of clusters. We study feature spaces used in a recently developed neural network architecture called extreme learning machine. We give a novel interpretation for such neural networks, and recognize the need to parameterize extreme learning machines with the variance of network weights. This has practical implications for use of extreme learning machines, since the current practice emphasizes the role of hidden units and ignores the variance. A current trend in the research of deep neural networks is to use cost functions from dimension reduction methods to train the network for supervised dimension reduction. We show that equally good results can be obtained by training a bottlenecked neural network for classification or regression, which is faster than using a dimension reduction cost. We demonstrate that, contrary to the current belief, using sparse distance matrices for creating fast dimension reduction methods is feasible, if a proper balance between short-distance and long-distance entries in the sparse matrix is maintained. This observation opens up a promising research direction, with possibility to use modern dimension reduction methods on much larger data sets than which are manageable today

Statistical Data Modeling and Machine Learning with Applications

The modeling and processing of empirical data is one of the main subjects and goals of statistics. Nowadays, with the development of computer science, the extraction of useful and often hidden information and patterns from data sets of different volumes and complex data sets in warehouses has been added to these goals. New and powerful statistical techniques with machine learning (ML) and data mining paradigms have been developed. To one degree or another, all of these techniques and algorithms originate from a rigorous mathematical basis, including probability theory and mathematical statistics, operational research, mathematical analysis, numerical methods, etc. Popular ML methods, such as artificial neural networks (ANN), support vector machines (SVM), decision trees, random forest (RF), among others, have generated models that can be considered as straightforward applications of optimization theory and statistical estimation. The wide arsenal of classical statistical approaches combined with powerful ML techniques allows many challenging and practical problems to be solved. This Special Issue belongs to the section “Mathematics and Computer Science”. Its aim is to establish a brief collection of carefully selected papers presenting new and original methods, data analyses, case studies, comparative studies, and other research on the topic of statistical data modeling and ML as well as their applications. Particular attention is given, but is not limited, to theories and applications in diverse areas such as computer science, medicine, engineering, banking, education, sociology, economics, among others. The resulting palette of methods, algorithms, and applications for statistical modeling and ML presented in this Special Issue is expected to contribute to the further development of research in this area. We also believe that the new knowledge acquired here as well as the applied results are attractive and useful for young scientists, doctoral students, and researchers from various scientific specialties

Efficient feature reduction and classification methods

Durch die steigende Anzahl verfügbarer Daten in unterschiedlichsten Anwendungsgebieten nimmt der Aufwand vieler Data-Mining Applikationen signifikant zu. Speziell hochdimensionierte Daten (Daten die über viele verschiedene Attribute beschrieben werden) können ein großes Problem für viele Data-Mining Anwendungen darstellen. Neben höheren Laufzeiten können dadurch sowohl für überwachte (supervised), als auch nicht überwachte (unsupervised) Klassifikationsalgorithmen weitere Komplikationen entstehen (z.B. ungenaue Klassifikationsgenauigkeit, schlechte Clustering-Eigenschaften, …). Dies führt zu einem Bedarf an effektiven und effizienten Methoden zur Dimensionsreduzierung. Feature Selection (die Auswahl eines Subsets von Originalattributen) und Dimensionality Reduction (Transformation von Originalattribute in (Linear)-Kombinationen der Originalattribute) sind zwei wichtige Methoden um die Dimension von Daten zu reduzieren. Obwohl sich in den letzten Jahren vielen Studien mit diesen Methoden beschäftigt haben, gibt es immer noch viele offene Fragestellungen in diesem Forschungsgebiet. Darüber hinaus ergeben sich in vielen Anwendungsbereichen durch die immer weiter steigende Anzahl an verfügbaren und verwendeten Attributen und Features laufend neue Probleme. Das Ziel dieser Dissertation ist es, verschiedene Fragenstellungen in diesem Bereich genau zu analysieren und Verbesserungsmöglichkeiten zu entwickeln. Grundsätzlich, werden folgende Ansprüche an Methoden zur Feature Selection und Dimensionality Reduction gestellt: Die Methoden sollten effizient (bezüglich ihres Rechenaufwandes) sein und die resultierenden Feature-Sets sollten die Originaldaten möglichst kompakt repräsentieren können. Darüber hinaus ist es in vielen Anwendungsgebieten wichtig, die Interpretierbarkeit der Originaldaten beizubehalten. Letztendlich sollte der Prozess der Dimensionsreduzierung keinen negativen Effekt auf die Klassifikationsgenauigkeit haben - sondern idealerweise, diese noch verbessern. Offene Problemstellungen in diesem Bereich betreffen unter anderem den Zusammenhang zwischen Methoden zur Dimensionsreduzierung und der resultierenden Klassifikationsgenauigkeit, wobei sowohl eine möglichst kompakte Repräsentation der Daten, als auch eine hohe Klassifikationsgenauigkeit erzielt werden sollen. Wie bereits erwähnt, ergibt sich durch die große Anzahl an Daten auch ein erhöhter Rechenaufwand, weshalb schnelle und effektive Methoden zur Dimensionsreduzierung entwickelt werden müssen, bzw. existierende Methoden verbessert werden müssen. Darüber hinaus sollte natürlich auch der Rechenaufwand der verwendeten Klassifikationsmethoden möglichst gering sein. Des Weiteren ist die Interpretierbarkeit von Feature Sets zwar möglich, wenn Feature Selection Methoden für die Dimensionsreduzierung verwendet werden, im Fall von Dimensionality Reduction sind die resultierenden Feature Sets jedoch meist Linearkombinationen der Originalfeatures. Daher ist es schwierig zu überprüfen, wie viel Information einzelne Originalfeatures beitragen. Im Rahmen dieser Dissertation konnten wichtige Beiträge zu den oben genannten Problemstellungen präsentiert werden: Es wurden neue, effiziente Initialisierungsvarianten für die Dimensionality Reduction Methode Nonnegative Matrix Factorization (NMF) entwickelt, welche im Vergleich zu randomisierter Initialisierung und im Vergleich zu State-of-the-Art Initialisierungsmethoden zu einer schnelleren Reduktion des Approximationsfehlers führen. Diese Initialisierungsvarianten können darüber hinaus mit neu entwickelten und sehr effektiven Klassifikationsalgorithmen basierend auf NMF kombiniert werden. Um die Laufzeit von NMF weiter zu steigern wurden unterschiedliche Varianten von NMF Algorithmen auf Multi-Prozessor Systemen vorgestellt, welche sowohl Task- als auch Datenparallelismus unterstützen und zu einer erheblichen Reduktion der Laufzeit für NMF führen. Außerdem wurde eine effektive Verbesserung der Matlab Implementierung des ALS Algorithmus vorgestellt. Darüber hinaus wurde eine Technik aus dem Bereich des Information Retrieval -- Latent Semantic Indexing -- erfolgreich als Klassifikationsalgorithmus für Email Daten angewendet. Schließlich wurde eine ausführliche empirische Studie über den Zusammenhang verschiedener Feature Reduction Methoden (Feature Selection und Dimensionality Reduction) und der resultierenden Klassifikationsgenauigkeit unterschiedlicher Lernalgorithmen präsentiert. Der starke Einfluss unterschiedlicher Methoden zur Dimensionsreduzierung auf die resultierende Klassifikationsgenauigkeit unterstreicht dass noch weitere Untersuchungen notwendig sind um das komplexe Zusammenspiel von Dimensionsreduzierung und Klassifikation genau analysieren zu können.The sheer volume of data today and its expected growth over the next years are some of the key challenges in data mining and knowledge discovery applications. Besides the huge number of data samples that are collected and processed, the high dimensional nature of data arising in many applications causes the need to develop effective and efficient techniques that are able to deal with this massive amount of data. In addition to the significant increase in the demand of computational resources, those large datasets might also influence the quality of several data mining applications (especially if the number of features is very high compared to the number of samples). As the dimensionality of data increases, many types of data analysis and classification problems become significantly harder. This can lead to problems for both supervised and unsupervised learning. Dimensionality reduction and feature (subset) selection methods are two types of techniques for reducing the attribute space. While in feature selection a subset of the original attributes is extracted, dimensionality reduction in general produces linear combinations of the original attribute set. In both approaches, the goal is to select a low dimensional subset of the attribute space that covers most of the information of the original data. During the last years, feature selection and dimensionality reduction techniques have become a real prerequisite for data mining applications. There are several open questions in this research field, and due to the often increasing number of candidate features for various application areas (e.\,g., email filtering or drug classification/molecular modeling) new questions arise. In this thesis, we focus on some open research questions in this context, such as the relationship between feature reduction techniques and the resulting classification accuracy and the relationship between the variability captured in the linear combinations of dimensionality reduction techniques (e.\,g., PCA, SVD) and the accuracy of machine learning algorithms operating on them. Another important goal is to better understand new techniques for dimensionality reduction, such as nonnegative matrix factorization (NMF), which can be applied for finding parts-based, linear representations of nonnegative data. This ``sum-of-parts'' representation is especially useful if the interpretability of the original data should be retained. Moreover, performance aspects of feature reduction algorithms are investigated. As data grow, implementations of feature selection and dimensionality reduction techniques for high-performance parallel and distributed computing environments become more and more important. In this thesis, we focus on two types of open research questions: methodological advances without any specific application context, and application-driven advances for a specific application context. Summarizing, new methodological contributions are the following: The utilization of nonnegative matrix factorization in the context of classification methods is investigated. In particular, it is of interest how the improved interpretability of NMF factors due to the non-negativity constraints (which is of central importance in various problem settings) can be exploited. Motivated by this problem context two new fast initialization techniques for NMF based on feature selection are introduced. It is shown how approximation accuracy can be increased and/or how computational effort can be reduced compared to standard randomized seeding of the NMF and to state-of-the-art initialization strategies suggested earlier. For example, for a given number of iterations and a required approximation error a speedup of 3.6 compared to standard initialization, and a speedup of 3.4 compared to state-of-the-art initialization strategies could be achieved. Beyond that, novel classification methods based on the NMF are proposed and investigated. We can show that they are not only competitive in terms of classification accuracy with state-of-the-art classifiers, but also provide important advantages in terms of computational effort (especially for low-rank approximations). Moreover, parallelization and distributed execution of NMF is investigated. Several algorithmic variants for efficiently computing NMF on multi-core systems are studied and compared to each other. In particular, several approaches for exploiting task and/or data-parallelism in NMF are studied. We show that for some scenarios new algorithmic variants clearly outperform existing implementations. Last, but not least, a computationally very efficient adaptation of the implementation of the ALS algorithm in Matlab 2009a is investigated. This variant reduces the runtime significantly (in some settings by a factor of 8) and also provides several possibilities to be executed concurrently. In addition to purely methodological questions, we also address questions arising in the adaptation of feature selection and classification methods to two specific application problems: email classification and in silico screening for drug discovery. Different research challenges arise in the contexts of these different application areas, such as the dynamic nature of data for email classification problems, or the imbalance in the number of available samples of different classes for drug discovery problems. Application-driven advances of this thesis comprise the adaptation and application of latent semantic indexing (LSI) to the task of email filtering. Experimental results show that LSI achieves significantly better classification results than the widespread de-facto standard method for this special application context. In the context of drug discovery problems, several groups of well discriminating descriptors could be identified by utilizing the ``sum-of-parts`` representation of NMF. The number of important descriptors could be further increased when applying sparseness constraints on the NMF factors