647 research outputs found

    Robustness, Heterogeneity and Structure Capturing for Graph Representation Learning and its Application

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    Graph neural networks (GNNs) are potent methods for graph representation learn- ing (GRL), which extract knowledge from complicated (graph) structured data in various real-world scenarios. However, GRL still faces many challenges. Firstly GNN-based node classification may deteriorate substantially by overlooking the pos- sibility of noisy data in graph structures, as models wrongly process the relation among nodes in the input graphs as the ground truth. Secondly, nodes and edges have different types in the real-world and it is essential to capture this heterogeneity in graph representation learning. Next, relations among nodes are not restricted to pairwise relations and it is necessary to capture the complex relations accordingly. Finally, the absence of structural encodings, such as positional information, deterio- rates the performance of GNNs. This thesis proposes novel methods to address the aforementioned problems: 1. Bayesian Graph Attention Network (BGAT): Developed for situations with scarce data, this method addresses the influence of spurious edges. Incor- porating Bayesian principles into the graph attention mechanism enhances robustness, leading to competitive performance against benchmarks (Chapter 3). 2. Neighbour Contrastive Heterogeneous Graph Attention Network (NC-HGAT): By enhancing a cutting-edge self-supervised heterogeneous graph neural net- work model (HGAT) with neighbour contrastive learning, this method ad- dresses heterogeneity and uncertainty simultaneously. Extra attention to edge relations in heterogeneous graphs also aids in subsequent classification tasks (Chapter 4). 3. A novel ensemble learning framework is introduced for predicting stock price movements. It adeptly captures both group-level and pairwise relations, lead- ing to notable advancements over the existing state-of-the-art. The integration of hypergraph and graph models, coupled with the utilisation of auxiliary data via GNNs before recurrent neural network (RNN), provides a deeper under- standing of long-term dependencies between similar entities in multivariate time series analysis (Chapter 5). 4. A novel framework for graph structure learning is introduced, segmenting graphs into distinct patches. By harnessing the capabilities of transformers and integrating other position encoding techniques, this approach robustly capture intricate structural information within a graph. This results in a more comprehensive understanding of its underlying patterns (Chapter 6)

    Data- og ekspertdreven variabelseleksjon for prediktive modeller i helsevesenet : mot økt tolkbarhet i underbestemte maskinlæringsproblemer

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    Modern data acquisition techniques in healthcare generate large collections of data from multiple sources, such as novel diagnosis and treatment methodologies. Some concrete examples are electronic healthcare record systems, genomics, and medical images. This leads to situations with often unstructured, high-dimensional heterogeneous patient cohort data where classical statistical methods may not be sufficient for optimal utilization of the data and informed decision-making. Instead, investigating such data structures with modern machine learning techniques promises to improve the understanding of patient health issues and may provide a better platform for informed decision-making by clinicians. Key requirements for this purpose include (a) sufficiently accurate predictions and (b) model interpretability. Achieving both aspects in parallel is difficult, particularly for datasets with few patients, which are common in the healthcare domain. In such cases, machine learning models encounter mathematically underdetermined systems and may overfit easily on the training data. An important approach to overcome this issue is feature selection, i.e., determining a subset of informative features from the original set of features with respect to the target variable. While potentially raising the predictive performance, feature selection fosters model interpretability by identifying a low number of relevant model parameters to better understand the underlying biological processes that lead to health issues. Interpretability requires that feature selection is stable, i.e., small changes in the dataset do not lead to changes in the selected feature set. A concept to address instability is ensemble feature selection, i.e. the process of repeating the feature selection multiple times on subsets of samples of the original dataset and aggregating results in a meta-model. This thesis presents two approaches for ensemble feature selection, which are tailored towards high-dimensional data in healthcare: the Repeated Elastic Net Technique for feature selection (RENT) and the User-Guided Bayesian Framework for feature selection (UBayFS). While RENT is purely data-driven and builds upon elastic net regularized models, UBayFS is a general framework for ensembles with the capabilities to include expert knowledge in the feature selection process via prior weights and side constraints. A case study modeling the overall survival of cancer patients compares these novel feature selectors and demonstrates their potential in clinical practice. Beyond the selection of single features, UBayFS also allows for selecting whole feature groups (feature blocks) that were acquired from multiple data sources, as those mentioned above. Importance quantification of such feature blocks plays a key role in tracing information about the target variable back to the acquisition modalities. Such information on feature block importance may lead to positive effects on the use of human, technical, and financial resources if systematically integrated into the planning of patient treatment by excluding the acquisition of non-informative features. Since a generalization of feature importance measures to block importance is not trivial, this thesis also investigates and compares approaches for feature block importance rankings. This thesis demonstrates that high-dimensional datasets from multiple data sources in the medical domain can be successfully tackled by the presented approaches for feature selection. Experimental evaluations demonstrate favorable properties of both predictive performance, stability, as well as interpretability of results, which carries a high potential for better data-driven decision support in clinical practice.Moderne datainnsamlingsteknikker i helsevesenet genererer store datamengder fra flere kilder, som for eksempel nye diagnose- og behandlingsmetoder. Noen konkrete eksempler er elektroniske helsejournalsystemer, genomikk og medisinske bilder. Slike pasientkohortdata er ofte ustrukturerte, høydimensjonale og heterogene og hvor klassiske statistiske metoder ikke er tilstrekkelige for optimal utnyttelse av dataene og god informasjonsbasert beslutningstaking. Derfor kan det være lovende å analysere slike datastrukturer ved bruk av moderne maskinlæringsteknikker for å øke forståelsen av pasientenes helseproblemer og for å gi klinikerne en bedre plattform for informasjonsbasert beslutningstaking. Sentrale krav til dette formålet inkluderer (a) tilstrekkelig nøyaktige prediksjoner og (b) modelltolkbarhet. Å oppnå begge aspektene samtidig er vanskelig, spesielt for datasett med få pasienter, noe som er vanlig for data i helsevesenet. I slike tilfeller må maskinlæringsmodeller håndtere matematisk underbestemte systemer og dette kan lett føre til at modellene overtilpasses treningsdataene. Variabelseleksjon er en viktig tilnærming for å håndtere dette ved å identifisere en undergruppe av informative variabler med hensyn til responsvariablen. Samtidig som variabelseleksjonsmetoder kan lede til økt prediktiv ytelse, fremmes modelltolkbarhet ved å identifisere et lavt antall relevante modellparametere. Dette kan gi bedre forståelse av de underliggende biologiske prosessene som fører til helseproblemer. Tolkbarhet krever at variabelseleksjonen er stabil, dvs. at små endringer i datasettet ikke fører til endringer i hvilke variabler som velges. Et konsept for å adressere ustabilitet er ensemblevariableseleksjon, dvs. prosessen med å gjenta variabelseleksjon flere ganger på en delmengde av prøvene i det originale datasett og aggregere resultater i en metamodell. Denne avhandlingen presenterer to tilnærminger for ensemblevariabelseleksjon, som er skreddersydd for høydimensjonale data i helsevesenet: "Repeated Elastic Net Technique for feature selection" (RENT) og "User-Guided Bayesian Framework for feature selection" (UBayFS). Mens RENT er datadrevet og bygger på elastic net-regulariserte modeller, er UBayFS et generelt rammeverk for ensembler som muliggjør inkludering av ekspertkunnskap i variabelseleksjonsprosessen gjennom forhåndsbestemte vekter og sidebegrensninger. En case-studie som modellerer overlevelsen av kreftpasienter sammenligner disse nye variabelseleksjonsmetodene og demonstrerer deres potensiale i klinisk praksis. Utover valg av enkelte variabler gjør UBayFS det også mulig å velge blokker eller grupper av variabler som representerer de ulike datakildene som ble nevnt over. Kvantifisering av viktigheten av variabelgrupper spiller en nøkkelrolle for forståelsen av hvorvidt datakildene er viktige for responsvariablen. Tilgang til slik informasjon kan føre til at bruken av menneskelige, tekniske og økonomiske ressurser kan forbedres dersom informasjonen integreres systematisk i planleggingen av pasientbehandlingen. Slik kan man redusere innsamling av ikke-informative variabler. Siden generaliseringen av viktighet av variabelgrupper ikke er triviell, undersøkes og sammenlignes også tilnærminger for rangering av viktigheten til disse variabelgruppene. Denne avhandlingen viser at høydimensjonale datasett fra flere datakilder fra det medisinske domenet effektivt kan håndteres ved bruk av variabelseleksjonmetodene som er presentert i avhandlingen. Eksperimentene viser at disse kan ha positiv en effekt på både prediktiv ytelse, stabilitet og tolkbarhet av resultatene. Bruken av disse variabelseleksjonsmetodene bærer et stort potensiale for bedre datadrevet beslutningsstøtte i klinisk praksis

    Measuring the impact of COVID-19 on hospital care pathways

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    Care pathways in hospitals around the world reported significant disruption during the recent COVID-19 pandemic but measuring the actual impact is more problematic. Process mining can be useful for hospital management to measure the conformance of real-life care to what might be considered normal operations. In this study, we aim to demonstrate that process mining can be used to investigate process changes associated with complex disruptive events. We studied perturbations to accident and emergency (A &E) and maternity pathways in a UK public hospital during the COVID-19 pandemic. Co-incidentally the hospital had implemented a Command Centre approach for patient-flow management affording an opportunity to study both the planned improvement and the disruption due to the pandemic. Our study proposes and demonstrates a method for measuring and investigating the impact of such planned and unplanned disruptions affecting hospital care pathways. We found that during the pandemic, both A &E and maternity pathways had measurable reductions in the mean length of stay and a measurable drop in the percentage of pathways conforming to normative models. There were no distinctive patterns of monthly mean values of length of stay nor conformance throughout the phases of the installation of the hospital’s new Command Centre approach. Due to a deficit in the available A &E data, the findings for A &E pathways could not be interpreted

    Bayesian Methods for Animal Social Network Analysis

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    Over the last two decades, animal social network analysis has become central in the study of animal social systems. This methodology has given researchers a powerful set of tools to ask deep questions about the social structures of animals, and how these are linked to many other important biological processes. Animal social networks are often constructed from noisy, uncertain data, which would be well-suited to a Bayesian statistical philosophy. However, despite recent advances in Bayesian methodologies, they remain underutilised in animal social network analysis. In part this is due to unique features of animal network data that have led to the development and use of non-standard statistical procedures in the field. In this thesis I study some of the issues around existing methods, and highlight how a Bayesian methodology could substantially improve animal social network analyses. I introduce, implement, and explore a Bayesian framework for animal social network analysis. The framework makes it possible to conduct new types of analyses while accounting for both uncertainty and sampling biases. In addition to this, I have developed an R software package to allow researchers to use the new Bayesian framework to conduct animal social network analyses. The development of this framework raises new questions and opens up new opportunities in animal social network analysis, which I briefly explore towards the end of this thesis. I hope the developments made in this thesis will help to guide the future of animal social network analyses to make the most of hard-won network data, and to generate more reliable and insightful scientific inferences

    Which Requirements Artifact Quality Defects are Automatically Detectable? A Case Study

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    [Context] The quality of requirements engineering artifacts, e.g. requirements specifications, is acknowledged to be an important success factor for projects. Therefore, many companies spend significant amounts of money to control the quality of their RE artifacts. To reduce spending and improve the RE artifact quality, methods were proposed that combine manual quality control, i.e. reviews, with automated approaches. [Problem] So far, we have seen various approaches to automatically detect certain aspects in RE artifacts. However, we still lack an overview what can and cannot be automatically detected. [Approach] Starting from an industry guideline for RE artifacts, we classify 166 existing rules for RE artifacts along various categories to discuss the share and the characteristics of those rules that can be automated. For those rules, that cannot be automated, we discuss the main reasons. [Contribution] We estimate that 53% of the 166 rules can be checked automatically either perfectly or with a good heuristic. Most rules need only simple techniques for checking. The main reason why some rules resist automation is due to imprecise definition. [Impact] By giving first estimates and analyses of automatically detectable and not automatically detectable rule violations, we aim to provide an overview of the potential of automated methods in requirements quality control.Comment: 2017 25th International Requirements Engineering Conference Workshops (REW) (pp. 400-406

    Learning from complex networks

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    Graph Theory has proven to be a universal language for describing modern complex systems. The elegant theoretical framework of graphs drew the researchers' attention over decades. Therefore, graphs have emerged as a ubiquitous data structure in various applications where a relational characteristic is evident. Graph-driven applications are found, e.g., in social network analysis, telecommunication networks, logistic processes, recommendation systems, modeling kinetic interactions in protein networks, or the 'Internet of Things' (IoT) where modeling billions of interconnected web-enabled devices is of paramount importance. This thesis dives deep into the challenges of modern graph applications. It proposes a robustified and accelerated spectral clustering model in homogeneous graphs and novel transformer-driven graph shell models for attributed graphs. A new data structure is introduced for probabilistic graphs to compute the information flow efficiently. Moreover, a metaheuristic algorithm is designed to find a good solution to an optimization problem composed of an extended vehicle routing problem. The thesis closes with an analysis of trend flows in social media data. Detecting communities within a graph is a fundamental data mining task of interest in virtually all areas and also serves as an unsupervised preprocessing step for many downstream tasks. One most the most well-established clustering methods is Spectral Clustering. However, standard spectral clustering is highly sensitive to noisy input data, and the eigendecomposition has a high, cubic runtime complexity O(n^3). Tackling one of these problems often exacerbates the other. This thesis presents a new model which accelerates the eigendecomposition step by replacing it with a Nyström approximation. Robustness is achieved by iteratively separating the data into a cleansed and noisy part of the data. In this process, representing the input data as a graph is vital to identify parts of the data being well connected by analyzing the vertices' distances in the eigenspace. With the advances in deep learning architectures, we also observe a surge in research on graph representation learning. The message-passing paradigm in Graph Neural Networks (GNNs) formalizes a predominant heuristic for multi-relational and attributed graph data to learn node representations. In downstream applications, we can use the representations to tackle theoretical problems known as node classification, graph classification/regression, and relation prediction. However, a common issue in GNNs is known as over-smoothing. By increasing the number of iterations within the message-passing, the nodes' representations of the input graph align and become indiscernible. This thesis shows an efficient way of relaxing the GNN architecture by employing a routing heuristic in the general workflow. Specifically, an additional layer routes the nodes' representations to dedicated experts. Each expert calculates the representations according to their respective GNN workflow. The definitions of distinguishable GNNs result from k-localized views starting from a central node. This procedure is referred to as Graph Shell Attention (SEA), where experts process different subgraphs in a transformer-motivated fashion. Reliable propagation of information through large communication networks, social networks, or sensor networks is relevant to applications concerning marketing, social analysis, or monitoring physical or environmental conditions. However, social ties of friendship may be obsolete, and communication links may fail, inducing the notion of uncertainty in such networks. This thesis addresses the problem of optimizing information propagation in uncertain networks given a constrained budget of edges. A specialized data structure, called F-tree, addresses two NP-hard subproblems: the computation of the expected information flow and the optimal choice of edges. The F-tree identifies independent components of a probabilistic input graph for which the information flow can either be computed analytically and efficiently or for which traditional Monte-Carlo sampling can be applied independently of the remaining network. The next part of the thesis covers a graph problem from the Operations Research point of view. A new variant of the well-known vehicle routing problem (VRP) is introduced, where customers are served within a specific time window (TW), as well as flexible delivery locations (FL) including capacity constraints. The latter implies that each customer is scheduled in one out of a set of capacitated delivery service locations. Practically, the VRPTW-FL problem is relevant for applications in parcel delivery, routing with limited parking space, or, for example, in the scope of hospital-wide scheduling of physical therapists. This thesis presents a metaheuristic built upon a hybrid Adaptive Large Neighborhood Search (ALNS). Moreover, a backtracking mechanism in the construction phase is introduced to alter unsatisfactory decisions at early stages. In the computational study, hospital data is used to evaluate the utility of flexible delivery locations and various cost functions. In the last part of the thesis, social media trends are analyzed, which yields insights into user sentiment and newsworthy topics. Such trends consist of bursts of messages concerning a particular topic within a time frame, significantly deviating from the average appearance frequency of the same subject. This thesis presents a method to classify trend archetypes to predict future dissemination by investigating the dissemination of such trends in space and time. Generally, with the ever-increasing scale and complexity of graph-structured datasets and artificial intelligence advances, AI-backed models will inevitably play an important role in analyzing, modeling, and enhancing knowledge extraction from graph data.Die Graphentheorie hat sich zur einer universellen Sprache entwickelt, mit Hilfe derer sich moderne und komplexe Systeme und Zusammenhänge beschreiben lassen. Diese theoretisch elegante und gut fundierte Rahmenstruktur attrahierte über Dekaden hinweg die Aufmerksamkeit von Wissenschaftlern/-innen. In der heutigen Informationstechnologie-Landschaft haben sich Graphen längst zu einer allgegenwärtigen Datenstruktur in Anwendungen etabliert, innerhalb derer charakteristische Zusammenhangskomponenten eine zentrale Rolle spielen. Anwendungen, die über Graphen unterstützt werden, finden sich u.a. in der Analyse von sozialen Netzwerken, Telekommunikationsnetwerken, logistische Prozessverwaltung, Analyse von Empfehlungsdiensten, in der Modellierung kinetischer Interaktionen von Proteinstrukturen, oder auch im "Internet der Dinge" (engl.: 'Internet Of Things' (IoT)), welches das Zusammenspiel von abermillionen web-unterstützte Endgeräte abbildet und eine prädominierende Rolle für große IT-Unternehmen spielt. Diese Dissertation beleuchtet die Herausforderungen moderner Graphanwendungen. Im Bereich homogener Netzwerken wird ein beschleunigtes und robustes spektrales Clusteringverfahren, sowie ein Modell zur Untersuchung von Teilgraphen mittels Transformer-Architekturen für attribuierte Graphen vorgestellt. Auf wahrscheinlichkeitsbasierten homogenen Netzwerken wird eine neue Datenstruktur eingeführt, die es erlaubt einen effizienten Informationsfluss innerhalb eines Graphen zu berechnen. Darüber hinaus wird ein Optimierungsproblem in Transportnetzwerken beleuchtet, sowie eine Untersuchung von Trendflüssen in sozialen Medien diskutiert. Die Untersuchung von Verbünden (engl.: 'Clusters') von Graphdaten stellt einen Eckpfeiler im Bereich der Datengewinnung dar. Die Erkenntnisse sind nahezu in allen praktischen Bereichen von Relevanz und dient im Bereich des unüberwachten Lernens als Vorverarbeitungsschritt für viele nachgeschaltete Aufgaben. Einer der weit verbreitetsten Methodiken zur Verbundanalyse ist das spektrale Clustering. Die Qualität des spektralen Clusterings leidet, wenn die Eingabedaten sehr verrauscht sind und darüber hinaus ist die Eigenwertzerlegung mit O(n^3) eine teure Operation und damit wesentlich für die hohe, kubische Laufzeitkomplexität verantwortlich. Die Optimierung von einem dieser Kriterien exazerbiert oftmals das verbleibende Kriterium. In dieser Dissertation wird ein neues Modell vorgestellt, innerhalb dessen die Eigenwertzerlegung über eine Nyström Annäherung beschleunigt wird. Die Robustheit wird über ein iteratives Verfahren erreicht, das die gesäuberten und die verrauschten Daten voneinander trennt. Die Darstellung der Eingabedaten über einen Graphen spielt hierbei die zentrale Rolle, die es erlaubt die dicht verbundenen Teile des Graphen zu identifizieren. Dies wird über eine Analyse der Distanzen im Eigenraum erreicht. Parallel zu neueren Erkenntnissen im Bereich des Deep Learnings lässt sich auch ein Forschungsdrang im repräsentativen Lernen von Graphen erkennen. Graph Neural Networks (GNN) sind eine neue Unterform von künstlich neuronalen Netzen (engl.: 'Artificial Neural Networks') auf der Basis von Graphen. Das Paradigma des sogenannten 'message-passing' in neuronalen Netzen, die auf Graphdaten appliziert werden, hat sich hierbei zur prädominierenden Heuristik entwickelt, um Vektordarstellungen von Knoten aus (multi-)relationalen, attribuierten Graphdaten zu lernen. Am Ende der Prozesskette können wir somit theoretische Probleme angehen und lösen, die sich mit Fragestellungen über die Klassifikation von Knoten oder Graphen, über regressive Ausdrucksmöglichkeiten bis hin zur Vorhersage von relationaler Verbindungen beschäftigen. Ein klassisches Problem innerhalb graphischer neuronaler Netze ist bekannt unter der Terminologie des 'over-smoothing' (dt.: 'Überglättens'). Es beschreibt, dass sich mit steigender Anzahl an Iterationen des wechselseitigen Informationsaustausches, die Knotenrepräsentationen im vektoriellen Raum angleichen und somit nicht mehr unterschieden werden können. In dieser Forschungsarbeit wird eine effiziente Methode vorgestellt, die die klassische GNN Architektur aufbricht und eine Vermittlerschicht in den herkömmlichen Verarbeitungsfluss einarbeitet. Konkret gesprochen werden hierbei Knotenrepräsentationen an ausgezeichnete Experten geschickt. Jeder Experte verarbeitet auf idiosynkratischer Basis die Knoteninformation. Ausgehend von einem Anfrageknoten liegt das Kriterium für die Unterscheidbarkeit von Experten in der restriktiven Verarbeitung lokaler Information. Diese neue Heuristik wird als 'Graph Shell Attention' (SEA) bezeichnet und beschreibt die Informationsverarbeitung unterschiedlicher Teilgraphen von Experten unter der Verwendung der Transformer-technologie. Eine zuverlässige Weiterleitung von Informationen über größere Kommunikationsnetzwerken, sozialen Netzwerken oder Sensorennetzwerken spielen eine wichtige Rolle in Anwendungen der Marktanalyse, der Analyse eines sozialen Gefüges, oder der Überwachung der physischen und umweltorientierten Bedingungen. Innerhalb dieser Anwendungen können Fälle auftreten, wo Freundschaftsbeziehungen nicht mehr aktuell sind, wo die Kommunikation zweier Endpunkte zusammenbricht, welches mittels einer Unsicherheit des Informationsaustausches zweier Endpunkte ausgedrückt werden kann. Diese Arbeit untersucht die Optimierung des Informationsflusses in Netzwerken, deren Verbindungen unsicher sind, hinsichtlich der Bedingung, dass nur ein Bruchteil der möglichen Kanten für den Informationsaustausch benutzt werden dürfen. Eine eigens entwickelte Datenstruktur - der F-Baum - wird eingeführt, die 2 NP-harte Teilprobleme auf einmal adressiert: zum einen die Berechnung des erwartbaren Informationsflusses und zum anderen die Auswahl der optimalen Kanten. Der F-Baum unterscheidet hierbei unabhängige Zusammenhangskomponenten der wahrscheinlichkeitsbasierten Eingabedaten, deren Informationsfluss entweder analytisch korrekt und effizient berechnet werden können, oder lokal über traditionelle Monte-Carlo sampling approximiert werden können. Der darauffolgende Abschnitt dieser Arbeit befasst sich mit einem Graphproblem aus Sicht der Optimierungsforschung angewandter Mathematik. Es wird eine neue Variante der Tourenplanung vorgestellt, welches neben kundenspezifischer Zeitfenster auch flexible Zustellstandorte beinhaltet. Darüber hinaus obliegt den Zielorten, an denen Kunden bedient werden können, weiteren Kapazitätslimitierungen. Aus praktischer Sicht ist das VRPTW-FL (engl.: "Vehicle Routing Problem with Time Windows and Flexible Locations") eine bedeutende Problemstellung für Paketdienstleister, Routenplanung mit eingeschränkten Stellplätzen oder auch für die praktische Planung der Arbeitsaufteilung von behandelnden Therapeuten/-innen und Ärzten/-innen in einem Krankenhaus. In dieser Arbeit wird für die Bewältigung dieser Problemstellung eine Metaheuristik vorgestellt, die einen hybriden Ansatz mit der sogenannten Adaptive Large Neighborhood Search (ALNS) impliziert. Darüber hinaus wird als Konstruktionsheuristik ein 'Backtracking'-Mechanismus (dt.: Rückverfolgung) angewandt, um initiale Startlösungen aus dem Lösungssuchraum auszuschließen, die weniger vielversprechend sind. In der Evaluierung dieses neuen Ansatz werden Krankenhausdaten untersucht, um auch die Nützlichkeit von flexiblen Zielorten unter verschiedenen Kostenfunktionen herauszuarbeiten. Im letzten Kapitel dieser Dissertation werden Trends in sozialen Daten analysiert, die Auskunft über die Stimmung der Benutzer liefern, sowie Einblicke in tagesaktuelle Geschehnisse gewähren. Ein Kennzeichen solcher Trends liegt in dem Aufbraußen von inhaltsspezifischen Themen innerhalb eines Zeitfensters, die von der durchschnittlichen Erscheinungshäufigkeit desselben Themas signifikant abweichen. Die Untersuchung der Verbreitung solches Trends über die zeitliche und örtliche Dimension erlaubt es, Trends in Archetypen zu klassifizieren, um somit die Ausbreitung zukünftiger Trends hervorzusagen. Mit der immerwährenden Skalierung von Graphdaten und deren Komplexität, und den Fortschritten innerhalb der künstlichen Intelligenz, wird das maschinelle Lernen unweigerlich weiterhin eine wesentliche Rolle spielen, um Graphdaten zu modellieren, analysieren und schlussendlich die Wissensextraktion aus derartigen Daten maßgeblich zu fördern.La théorie des graphes s'est révélée être une langue universel pour décrire les systèmes complexes modernes. L'élégant cadre théorique des graphes a attiré l'attention des chercheurs pendant des décennies. Par conséquent, les graphes sont devenus une structure de données omniprésente dans diverses applications où une caractéristique relationnelle est évidente. Les applications basées sur les graphes se retrouvent, par exemple, dans l'analyse des réseaux sociaux, les réseaux de télécommunication, les processus logistiques, les systèmes de recommandation, la modélisation des interactions cinétiques dans les réseaux de protéines, ou l'"Internet des objets" (IoT) où la modélisation de milliards de dispositifs interconnectés basés sur le web est d'une importance capitale. Cette thèse se penche sur les défis posés par les applications modernes des graphes. Elle propose un modèle de regroupement spectral robuste et accéléré dans les graphes homogènes et de nouveaux modèles d'enveloppe de graphe pilotés par transformateur pour les graphes attribués. Une nouvelle structure de données est introduite pour les graphes probabilistes afin de calculer efficacement le flux d'informations. De plus, un algorithme métaheuristique est conçu pour trouver une bonne solution à un problème d'optimisation composé d'un problème étendu de routage de véhicules. La thèse se termine par une analyse des flux de tendances dans les données des médias sociaux. La détection de communautés au sein d'un graphe est une tâche fondamentale d'exploration de données qui présente un intérêt dans pratiquement tous les domaines et sert également d'étape de prétraitement non supervisé pour de nombreuses tâches en aval. L'une des méthodes de regroupement les mieux établies est le regroupement spectral. Cependant, le regroupement spectral standard est très sensible aux données d'entrée bruitées, et l'eigendecomposition a une complexité d'exécution cubique élevée O(n^3). S'attaquer à l'un de ces problèmes exacerbe souvent l'autre. Cette thèse présente un nouveau modèle qui accélère l'étape d'eigendecomposition en la remplaçant par une approximation de Nyström. La robustesse est obtenue en séparant itérativement les données en une partie nettoyée et une partie bruyante. Dans ce processus, la représentation des données d'entrée sous forme de graphe est essentielle pour identifier les parties des données qui sont bien connectées en analysant les distances des sommets dans l'espace propre. Avec les progrès des architectures de Deep Learning, nous observons également une poussée de la recherche sur l'apprentissage de la représentation graphique. Le paradigme du passage de messages dans les réseaux neuronaux graphiques (GNN) formalise une heuristique prédominante pour les données graphiques multi-relationnelles et attribuées afin d'apprendre les représentations des nœuds. Dans les applications en aval, nous pouvons utiliser les représentations pour résoudre des problèmes théoriques tels que la classification des nœuds, la classification/régression des graphes et la prédiction des relations. Cependant, un problème courant dans les GNN est connu sous le nom de lissage excessif. En augmentant le nombre d'itérations dans le passage de messages, les représentations des nœuds du graphe d'entrée s'alignent et deviennent indiscernables. Cette thèse montre un moyen efficace d'assouplir l'architecture GNN en employant une heuristique de routage dans le flux de travail général. Plus précisément, une couche supplémentaire achemine les représentations des nœuds vers des experts spécialisés. Chaque expert calcule les représentations en fonction de son flux de travail GNN respectif. Les définitions de GNN distincts résultent de k vues localisées à partir d'un nœud central. Cette procédure est appelée Graph Shell Attention (SEA), dans laquelle les experts traitent différents sous-graphes à l'aide d'un transformateur. La propagation fiable d'informations par le biais de grands réseaux de communication, de réseaux sociaux ou de réseaux de capteurs est importante pour les applications concernant le marketing, l'analyse sociale ou la surveillance des conditions physiques ou environnementales. Cependant, les liens sociaux d'amitié peuvent être obsolètes, et les liens de communication peuvent échouer, induisant la notion d'incertitude dans de tels réseaux. Cette thèse aborde le problème de l'optimisation de la propagation de l'information dans les réseaux incertains compte tenu d'un budget contraint d'arêtes. Une structure de données spécialisée, appelée F-tree, traite deux sous-problèmes NP-hard: le calcul du flux d'information attendu et le choix optimal des arêtes. L'arbre F identifie les composants indépendants d'un graphe d'entrée probabiliste pour lesquels le flux d'informations peut être calculé analytiquement et efficacement ou pour lesquels l'échantillonnage Monte-Carlo traditionnel peut être appliqué indépendamment du reste du réseau. La partie suivante de la thèse couvre un problème de graphe du point de vue de la recherche opérationnelle. Une nouvelle variante du célèbre problème d'acheminement par véhicule (VRP) est introduite, où les clients sont servis dans une fenêtre temporelle spécifique (TW), ainsi que des lieux de livraison flexibles (FL) incluant des contraintes de capacité. Ces dernières impliquent que chaque client est programmé dans l'un des emplacements de service de livraison à capacité. En pratique, le problème VRPTW-FL est pertinent pour des applications de livraison de colis, d'acheminement avec un espace de stationnement limité ou, par exemple, dans le cadre de la programmation de kinésithérapeutes à l'échelle d'un hôpital. Cette thèse présente une métaheuristique construite sur une recherche hybride de grands voisinages adaptatifs (ALNS). En outre, un mécanisme de retour en arrière dans la phase de construction est introduit pour modifier les décisions insatisfaisantes à des stades précoces. Dans l'étude computationnelle, des données hospitalières sont utilisées pour évaluer l'utilité de lieux de livraison flexibles et de diverses fonctions de coût. Dans la dernière partie de la thèse, les tendances des médias sociaux sont analysées, ce qui donne un aperçu du sentiment des utilisateurs et des sujets d'actualité. Ces tendances consistent en des rafales de messages concernant un sujet particulier dans un laps de temps donné, s'écartant de manière significative de la fréquence moyenne d'apparition du même sujet. Cette thèse présente une méthode de classification des archétypes de tendances afin de prédire leur diffusion future en étudiant la diffusion de ces tendances dans l'espace et dans le temps. D'une manière générale, avec l'augmentation constante de l'échelle et de la complexité des ensembles de données structurées en graphe et les progrès de l'intelligence artificielle, les modèles soutenus par l'IA joueront inévitablement un rôle important dans l'analyse, la modélisation et l'amélioration de l'extraction de connaissances à partir de données en graphe

    2022 Review of Data-Driven Plasma Science

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    Data-driven science and technology offer transformative tools and methods to science. This review article highlights the latest development and progress in the interdisciplinary field of data-driven plasma science (DDPS), i.e., plasma science whose progress is driven strongly by data and data analyses. Plasma is considered to be the most ubiquitous form of observable matter in the universe. Data associated with plasmas can, therefore, cover extremely large spatial and temporal scales, and often provide essential information for other scientific disciplines. Thanks to the latest technological developments, plasma experiments, observations, and computation now produce a large amount of data that can no longer be analyzed or interpreted manually. This trend now necessitates a highly sophisticated use of high-performance computers for data analyses, making artificial intelligence and machine learning vital components of DDPS. This article contains seven primary sections, in addition to the introduction and summary. Following an overview of fundamental data-driven science, five other sections cover widely studied topics of plasma science and technologies, i.e., basic plasma physics and laboratory experiments, magnetic confinement fusion, inertial confinement fusion and high-energy-density physics, space and astronomical plasmas, and plasma technologies for industrial and other applications. The final section before the summary discusses plasma-related databases that could significantly contribute to DDPS. Each primary section starts with a brief introduction to the topic, discusses the state-of-the-art developments in the use of data and/or data-scientific approaches, and presents the summary and outlook. Despite the recent impressive signs of progress, the DDPS is still in its infancy. This article attempts to offer a broad perspective on the development of this field and identify where further innovations are required

    Dynamical Hyperspectral Unmixing with Variational Recurrent Neural Networks

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    Multitemporal hyperspectral unmixing (MTHU) is a fundamental tool in the analysis of hyperspectral image sequences. It reveals the dynamical evolution of the materials (endmembers) and of their proportions (abundances) in a given scene. However, adequately accounting for the spatial and temporal variability of the endmembers in MTHU is challenging, and has not been fully addressed so far in unsupervised frameworks. In this work, we propose an unsupervised MTHU algorithm based on variational recurrent neural networks. First, a stochastic model is proposed to represent both the dynamical evolution of the endmembers and their abundances, as well as the mixing process. Moreover, a new model based on a low-dimensional parametrization is used to represent spatial and temporal endmember variability, significantly reducing the amount of variables to be estimated. We propose to formulate MTHU as a Bayesian inference problem. However, the solution to this problem does not have an analytical solution due to the nonlinearity and non-Gaussianity of the model. Thus, we propose a solution based on deep variational inference, in which the posterior distribution of the estimated abundances and endmembers is represented by using a combination of recurrent neural networks and a physically motivated model. The parameters of the model are learned using stochastic backpropagation. Experimental results show that the proposed method outperforms state of the art MTHU algorithms
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