The size and conformational complexity of proteins and other large systems represent major challenges for today's methods of quantum chemistry.This thesis is centered around the development of new computational tools to gain molecular-level insight into electronic transitions in such systems. To meet this challenge, we focus on the polarizable embedding (PE) model, which takes advantage of the fact that many electronic transitions are localized to a smaller part of the entire system.This motivates a partitioning of the large system into two regions that are treated at different levels of theory:The smaller part directly involved in the electronic process is described using accurate quantum-chemical methods, while the effects of the rest of the system, the environment, are incorporated into the Hamiltonian of the quantum region in an effective manner. This thesis presents extensions of the PE model with theaim of expanding its range of applicability to describe electronic transitions in large molecular systemsin the optical and X-ray regions. The developments cover both improvements with regardto the quantum region as well as the embedding potential representing the environment.Regarding the former, a damped linear response formulation has been implemented to allow for calculations of absorption spectra of large molecular systems acrossthe entire frequency range. A special feature of this development is its abilityto address core excitations that are otherwise not easily accessible.Another important development presented in this thesis is the coupling of the PE model to a multi-configuration self-consistent-field description of the quantum region and its further combination with response theory. In essence, this extends the PE model to the study of electronic transitions in large systems that are prone to static correlation --- a situation that is frequently encountered in biological systems. In addition to the direct environmental effects on the electronic structure of the quantum region, another important component of the description of electronic transitions in large molecular systems is an accurate account of the indirect effects of the environment, i.e., the geometrical distortions in the quantum region imposed by the environment. In thisthesis we have taken the first step toward the inclusion of geometry distortions in the PE frameworkby formulating and implementing molecular gradients for the quantum region. To identify critical points related to the environment description, we perform a theoretical analysis of the PE model starting from a full quantum-mechanicaltreatment of a composite system. Based on this, we present strategies for an accurate yet efficient construction of the embedding potentialcovering both the calculation of ground state and transition properties. The accurate representation of the environment makes it possible to reduce the size of the quantum region without compromising the overall accuracy of the final results. This further enables use of highly accurate quantum-chemical methods despite their unfavorable scaling with the size of the system. Finally, some examples of applications will be presented to demonstrate how the PE model may be applied as a tool to gain insight into and rationalize the factors influencing electronic transitions in large molecular systems of increasing complexity. / <p>The dissertation was awarded the best PhD thesis prize 2016 by the Danish Academy of Natural Sciences.</p><p></p><p>QC 20170209</p>

L'assistance informatique est devenue une partie indispensable pour la réalisation de procédures chirurgicales modernes. Le désir de créer une nouvelle génération de blocs opératoires intelligents a incité les chercheurs à explorer les problèmes de perception et de compréhension automatique de la situation chirurgicale. Dans ce contexte de prise de conscience de la situation, un domaine de recherche en plein essor adresse la reconnaissance automatique du flux chirurgical. De grands progrès ont été réalisés pour la reconnaissance des phases et des gestes chirurgicaux. Pourtant, il existe encore un vide entre ces deux niveaux de granularité dans la hiérarchie du processus chirurgical. Très peu de recherche se concentre sur les activités chirurgicales portant des informations sémantiques vitales pour la compréhension de la situation. Deux facteurs importants entravent la progression. Tout d'abord, la reconnaissance et la prédiction automatique des activités chirurgicales sont des tâches très difficiles en raison de la courte durée d'une activité, de leur grand nombre et d'un flux de travail très complexe et une large variabilité. Deuxièmement, une quantité très limitée de données cliniques ne fournit pas suffisamment d'informations pour un apprentissage réussi et une reconnaissance précise. À notre avis, avant de reconnaître les activités chirurgicales, une analyse soigneuse des éléments qui composent l'activité est nécessaire pour choisir les bons signaux et les capteurs qui faciliteront la reconnaissance. Nous avons utilisé une approche d'apprentissage profond pour évaluer l'impact de différents éléments sémantiques de l'activité sur sa reconnaissance. Grâce à une étude approfondie, nous avons déterminé un ensemble minimum d'éléments suffisants pour une reconnaissance précise. Les informations sur la structure anatomique et l'instrument chirurgical sont de première importance. Nous avons également abordé le problème de la carence en matière de données en proposant des méthodes de transfert de connaissances à partir d'autres domaines ou chirurgies. Les méthodes de ''word embedding'' et d'apprentissage par transfert ont été proposées. Ils ont démontré leur efficacité sur la tâche de prédiction d'activité suivante offrant une augmentation de précision de 22%. De plus, des observations pertinentes / Computer assistance became indispensable part of modern surgical procedures. Desire of creating new generation of intelligent operating rooms incited researchers to explore problems of automatic perception and understanding of surgical situations. Situation awareness includes automatic recognition of surgical workflow. A great progress was achieved in recognition of surgical phases and gestures. Yet, there is still a blank between these two granularity levels in the hierarchy of surgical process. Very few research is focused on surgical activities carrying important semantic information vital for situation understanding. Two important factors impede the progress. First, automatic recognition and prediction of surgical activities is a highly challenging task due to short duration of activities, their great number and a very complex workflow with multitude of possible execution and sequencing ways. Secondly, very limited amount of clinical data provides not enough information for successful learning and accurate recognition. In our opinion, before recognizing surgical activities a careful analysis of elements that compose activity is necessary in order to chose right signals and sensors that will facilitate recognition. We used a deep learning approach to assess the impact of different semantic elements of activity on its recognition. Through an in-depth study we determined a minimal set of elements sufficient for an accurate recognition. Information about operated anatomical structure and surgical instrument was shown to be the most important. We also addressed the problem of data deficiency proposing methods for transfer of knowledge from other domains or surgeries. The methods of word embedding and transfer learning were proposed. They demonstrated their effectiveness on the task of next activity prediction offering 22% increase in accuracy. In addition, pertinent observations about the surgical practice were made during the study. In this work, we also addressed the problem of insufficient and improper validation of recognition methods. We proposed new validation metrics and approaches for assessing the performance that connect methods to targeted applications and better characterize capacities of the method. The work described in this these aims at clearing obstacles blocking the progress of the domain and proposes a new perspective on the problem of surgical workflow recognition.

Nous avons réalisé une déformation non-triviale et complète de la théorie de supergravité maximale en dimension deux. Il s'agit de la supergravité maximale avec groupe de jauge SO(9). Cette théorie décrit de manière effective la supergravité de type IIA sur un espace-temps produit AdS_2 x S^8. Elle joue ainsi un rôle important dans la correspondance Gravité / Théorie de Jauge appliquée au cas de la D0-brane. Afin de préparer la construction de la supergravité maximale jaugée SO(9), nous nous intéressons aux supergravités maximales en dimension onze et trois, puisqu'elles donnent lieu à différentes formulations non équivalentes de la théorie bidimensionnelle non jaugée. Le formalisme d' « Embedding tensor » est ensuite présenté. Il permet de déterminer l'ensemble des groupes de jauges compatibles avec la supersymétrie maximale. La supergravité SO(9) est dès lors explicitement construite et ouvre la voie à deux applications importantes. P our commencer, nous avons réalisé l'inclusion d'un sous-secteur bosonique de la théorie SO(9), la troncature de Cartan, dans la supergravité de type IIA à dix dimensions d'espace-temps. Il s'agit d'une inclusion cohérente. Cela a motivé la deuxième application, de nature holographique. Ainsi, à partir du sous-secteur de Cartan de la supergravité SO(9), et en particulier de la découverte d'états fondamentaux de type « half-BPS », nous avons calculé un ensemble de fonctions de corrélation à un et deux points associées à des opérateurs de modèles de matrice duaux. Nous avons conclu en un résumé de nos travaux et en la présentation d'intéressantes perspectives. / A complete non trivial supersymmetric deformation of the maximal supergravity in two dimensions is achieved by the gauging of a SO(9) group. The resulting theory describes the reduction of type IIA supergravity on an AdS_2 x S^8 background and is of first importance in the Domain-Wall / Quantum Field theory correspondence for the D0-brane case. To prepare the construction of the SO(9) gauged maximal supergravity, we focus on the eleven dimensional supergravity and the maximal supergravity in three dimensions since they give rise to important off-shell inequivalent formulations of the ungauged theory in two dimensions. The embedding tensor formalism is presented, allowing for a general desciption of the gaugings consistent with supersymmetry. The SO(9) supergravity is explicitly constructed and applications are considered. In particular, an embedding of the bosonic sector of the two-dimensional theory into type IIA supergravity is obtained. Hence, the Cartan truncation of the SO(9) supergravity is proved to be consistent. This motivated holographic applications. Therefore, correlation functions for operators in dual Matrix models are derived from the study of gravity side excitations around half BPS backgrounds. These results are fully discussed and outlooks are presented.

This thesis deals with a complex analysis and prediction of foreign exchange markets. It uses advanced artificial intelligence methods, namely neural networks and chaos theory. It introduces unconventional approaches and methods of each of these areas, compares them and uses on a real problem. The core of this thesis is a comparison of several prediction models based on completely different principles and underlying theories. The outcome is then a selection of the most appropriate prediction model called NAR + H. The model is evaluated according to several criteria, the pros and cons are discussed and approximate expected profitability and risk are calculated. All analytical, prediction and partial algorithms are implemented in Matlab development environment and form a unified library of all used functions and scripts. It also may be considered as a secondary main outcome of the thesis.

Avec l’avènement de l’ère intellectuelle et de l’Internet of Everything (IoE), les besoins de la communication mondiale et des applications diverses ont explosé. Cette révolution exige que les futurs réseaux de communication soient plus efficaces, intellectuels, agiles et évolutifs. De nombreuses technologies réseau sont apparues pour répondre à la tendance des réseaux de communication de nouvelle génération tels que les réseaux optiques élastiques (EONs) et la virtualisation de réseau. De nombreux défis apparaissent avec les apparences de la nouvelle architecture et de la nouvelle technologie, telles que le routage et l’allocation de ressource spectrale (RSA) dans les EONs et l’intégration de réseaux virtuels (Virtual Network Embedding ou VNE) dans la virtualisation de réseau.Cette thèse traite la conception et l’analyse d’algorithmes d’approximation dans trois problèmes d’optimation du RSA et du VNE : les impacts de la distribution du trafic et de la topologie du réseau sur le routage tout optique, de l’allocation de ressource spectrale, et du VNE dans les topologies des chemins et cycles. Pour le routage tout optique, le premier sous-problème du RSA, il y a toujours un problème en suspens concernant l’impact de la distribution du trafic et de la topologie EON. Comme le routage tout optique joue un rôle essentiel pour la performance globale de la RSA, cette thèse fournit une analyse approfondi théorique sur ces impacts. Pour le deuxième sous-problème du RSA, l’allocation de ressource spectrale, deux chemins optiques quelconques partageant des fibres optiques communes pourraient devoir être isolés dans le domaine spectral avec une bande de garde appropriée pour empêcher la diaphonie et / ou réduire les menaces de sécurité de la couche physique. Cette thèse considère le scénario dans lequel les exigences de bandes de garde réelles optiques sont différentes pour différentes paires de chemins, et étudie comment affecter les ressources spectrales efficacement dans une telle situation. L’hétérogénéité de la topologie des demandes de réseau virtuel (VNR) est un facteur important qui entrave les performances de la VNE. Cependant, dans de nombreuses applications spécialisées, les VNR ont des caractéristiques structurelles communes par exemple, des chemins et des cycles. Pour obtenir de meilleurs résultats, il est donc essentiel de concevoir des algorithmes dédiés pour ces applications en tenant compte des caractéristiques topologiques. Dans cette thèse, nous prouvons que les problèmes VNE dans les topologies de chemin et de cycle sont NP-difficiles. Afin de les résoudre, nous proposons des algorithmes efficaces également analysons leurs ratios d’approximation / With the coming of intellectual era and Internet of Everything (IoE), the needs of worldwide communication and diverse applications have been explosively growing. This information revolution requires the future communication networks to be more efficient, intellectual, agile and scalable. Many technologies have emerged to meet the requirements of next generation communication networks such as Elastic Optical Networks (EONs) and networking virtualization. However, there are many challenges coming along with them, such as Routing and Spectrum Assignment (RSA) in EONs and Virtual Network Embedding (VNE) in network virtualization. This dissertation addresses the algorithm design and analysis for these challenging problems: the impacts of traffic distribution and network topology on lightpath routing, the distance spectrum assignment and the VNE problem for paths and cycles.For lightpath routing, the first subproblem of the RSA, there is always a pending issue that how the changes of the traffic distribution and EON topology affect it. As the lightpath routing plays a critical role in the overall performance of the RSA, this dissertation provides a thoroughly theoretical analysis on the impacts of the aforementioned two key factors. To this end, we propose two theoretical chains, and derive the optimal routing scheme taking into account two key factors. We then treat the second subproblem of RSA, namely spectrum assignment. Any two lightpaths sharing common fiber links might have to be isolated in the spectrum domain with a proper guard-band to prevent crosstalk and/or reduce physical-layer security threats. We consider the scenario with diverse guard-band sizes, and investigate how to assign the spectrum resources efficiently in such a situation. We provide the upper and lower bounds for the optimal solution of the DSA, and further devise an efficient algorithm which can guarantee approximation ratios in some graph classes.The topology heterogeneity of Virtual Network Requests (VNRs) is one important factor hampering the performance of the VNE. However, in many specialized applications, the VNRs are of some common structural features e.g., paths and cycles. To achieve better outcomes, it is thus critical to design dedicated algorithms for these applications by accounting for topology characteristics. We prove the NP-Harness of path and cycle embeddings. To solve them, we propose some efficient algorithms and analyze their approximation ratios.

This phenomenological study presents a map of spatial forces in Ivan Doig’s The Sea Runners. The investigation calls attention to forms of space-experience that come across as a sense of embeddedness in environment. Events, places, feelings, and moods materialize as being nested within greater events and places that are likewise nested in even larger ones. The study shows that experience, place, memory, hope, and narrative have nested structures. The embedding of narrated realities within larger realities is identified as a mode of organization central to the text’s complexity. Even the smallest acts, events, moods, and feelings are set within larger ones with greater scope, reach, or extension. The literary force of The Sea Runners is made possible by a sustained presentation of complexly interlocking orders of embedding. These orders are co-ordinated and synchronized in terms of movement. The study shows how kinetic systems of circulation, vanishing, encircling, and transformation overlap and reinforce each other so as to create a comprehensive co-ordination effect that colours the presentation of landscape and travel. Movement is highlighted in the essay as a factor that makes it possible for these kinetic structures to be fused in various patterns of co-ordination. In The Sea Runners, place and motion complexly combine to shape the narrated flow of lived experience. In its various orders of fluctuation, space-experience flows in intimate association with life-feeling and movement-sensation. Certain basic kinetic categories are delineated as being at the heart of the text’s overall structure. The study brings its findings to a conclusion by discussing these kinetic categories of lived space as running parallel to categories of lived temporality.

This work is dealing with almost-compact embeddings of function spaces, in particular, the class of classical and weak Lorentz spaces with a norm given by a general weight fuction is studied. These spaces are not Banach function spaces in general, thus the almost-compact em- bedding is defined for more general sturctures of rearrangement-invariant lattices. A general characterization of when an r.i. lattice is almost-compactly embedded into a Lorentz space, involving an optimal constant of a certain continuous embedding, is proved. Based on this the- orem and appropriate known results about continuous embeddings, explicit characterizations of mutual almost-compact embeddings of all subtypes of Lorentz spaces are obtained. 1

The goal of this thesis is to investigate the existing graph embedding methods. We aim to represent the nodes of undirected weighted graphs as low-dimensional vectors, also called embeddings, in order to create a rep- resentation suitable for various analytical tasks such as link prediction and clustering. We first introduce several contemporary approaches allowing to create such network embeddings. We then propose a set of modifications and improvements and assess the performance of the enhanced models. Finally, we present a set of evaluation metrics and use them to experimentally evalu- ate and compare the presented techniques on a series of tasks such as graph visualisation and graph reconstruction. 1

Submitted by Caroline Xavier (caroline.xavier@pucrs.br) on 2017-06-08T18:15:48Z No. of bitstreams: 1 TES_RASHA_HASAN_COMPLETO.pdf: 5197991 bytes, checksum: bfd855e20678be1fe11d1731c4cbc317 (MD5) / Made available in DSpace on 2017-06-08T18:15:48Z (GMT). No. of bitstreams: 1 TES_RASHA_HASAN_COMPLETO.pdf: 5197991 bytes, checksum: bfd855e20678be1fe11d1731c4cbc317 (MD5) Previous issue date: 2017-01-16 / Nas ?ltimas tr?s d?cadas de pesquisa em Sistemas Distribu?dos (SDs), um aspecto central discutido ? o de sincronia. Com um sistema ass?ncrono, n?o fazemos suposi??es sobre velocidades de execu??o de processos e / ou atrasos de entrega de mensagens; Com um sistema s?ncrono, fazemos suposi??es sobre esses par?metros [Sch93b]. Sincronismo em SDs impacta diretamente a complexidade e funcionalidade de algoritmos tolerantes a falhas. Uma infra-estrutura s?ncrona contribui para o desenvolvimento de sistemas mais simples e fi?veis, mas tal infra-estrutura ? muito cara e ?s vezes nem sequer vi?vel de implementar. Uma infra-estrutura totalmente ass?ncrona ? mais realista, mas alguns problemas foram mostrados como insol?veis em tal ambiente atrav?s do resultado de impossibilidade por Fischer, Lynch e Paterson [FLP85]. As limita?es tanto em ambientes totalmente s?ncronos como totalmente ass?ncronos levaram ao desenvolvimento de sistemas distribu?dos como s?ncronia parcial [CF99, Ver06]. Em um estudo de funcionalidade de sistemas distribu?dos s?ncronos parciais e de propriedades de Redes Virtuais (RVs), descobrimos que existem v?rios desafios para este tipo de sistemas que podem ser resolvidos com RVs devido ?s propriedades que a virtualiza??o traz. Por exemplo a) partilha de recursos fornecida por RVs permite diminuir o custo ao partilhar a parte s?ncrona da infra-estrutura f?sica, b) isolamento fornecido por a natureza da RVs, isso pode beneficiar os SDs coexistentes na mesma infra-estrutura f?sica que exigem certo n?vel de isolamento,c) resili?ncia garantido atrav?s do processo de aloca??o de recursos de Redes Virtuais, isso permite alocar recursos de reposi??o ao lado dos prim?rios para redes virtuais que exigem garantias de disponibilidade, por exemplo, SDs tolerantes a falhas. Em nosso trabalho, argumentamos que as RVs e um adequado processo de aloca??o de recursos das RVs oferecem um ambiente adequado para executar aplicativos distribu?dos com sincronia parcial. Isto levou ? abstra??o de um novo tipo de RVs: As Redes Virtuais com sincronia h?brida (RVSHs). Nesta tese, apresentamos a id?ia geral das Redes Virtuais com sincronia h?brida motivado pelos SDs com s?ncronia h?brida, e dividimos nosso trabalho em duas partes: a) Espa?oRVSHs propostos pelo SDs com sincronia h?brida em espa?o, e b) Tempo-RVSHs propostos pelo SDs com sincronia h?brida em tempo. No SDs com s?ncronia h?brida em espa?o, a infraestrutura ? composta de subconjuntos de componentes s?ncronos e ass?ncronos, e cada um desses subconjuntos mant?m seu status de sincronia atrav?s do tempo (i.e., os subconjuntos s?ncronos permanecem s?ncronos e os ass?ncronos permanecem ass?ncronos). No SDs com s?ncronia h?brida em tempo, a infra-estrutura ? composta de subconjuntos de n?s e la?os que podem alternar seu status de sincronia atrav?s do tempo (i.e., os componentes se comportam de forma s?ncrona durante os intervalos de tempo e de forma ass?ncrona durante outros intervalos de tempo). As principais contribui??es desta tese s?o: a) caracterizam os RVSHs em seus dois tipos Espa?o-RVSHs e Tempo-RVSHs para refletir tanto a natureza de sincronia em espa?o e em tempo; b) propor uma estrutura adequada para o processo de aloca??o de recursos para ambos Espa?o-RVSHs e Tempo-RVSHs, e c) fornecer uma avalia??o dos modelos propostos para RVSHs. / In the last three decades of research in Distributed Systems (DSs), one core aspect discussed is the one of synchrony. \Vith an asynchronous system, we make no assumptions about process execution speeds andj or message delivery delays; with a synchronous system, we do make assumptions about these parameters [Sch93b]. Synchrony in DSs impacts directly the complexity and functionality of fault-tolerant algorithms. Although a synchronous infrastructure contributes towards the development of simpler and reliable systems, yet such an infrastructure is too expensive and sometimes even not feasible to implemento On the other hand, a fully asynchronous infrastructure is more realistic, but some problems were shown to be unsolvable in such an environment through the impossibility result by Fischer, Lynch and Paterson [FLP85]. The limitations in both fully synchronous or fully asynchronous environments have led to the development of partial synchronous distributed systems [CF99, Ver06]. In a study of partial synchronous distributed systems functionality, and of Virtual Networks (VNs) properties, we found that there are several challenges for this kind of systems that can be solved with VNs due to the properties that virtualization brings. For example a) resources sharing provided by VNs allows decreasing the cost when sharing the synchronous portion of the physical infrastructure, b) isolation provided by the VNs nature can benefit the coexistent DSs on same physical infrastructure that demand certain leveI of isolation, c) resilience guaranteed through the Virtual Networks Embedding (VNE) process that allows allocating spare resources beside the primary ones for virtual networks that require availability guarantees, for example fault tolerant DSs. In our work, we argue that VNs and a suitable VN embedding process offer suitable environment for running distributed applications with partial synchrony. This has led to the abstraction of new type of VNs: The Hybrid Synchrony Virtual Networks (HSVNs). In this thesis, we introduce the general idea of Hybrid Synchrony Virtual Networks (HSVNs) motivated by the hybrid synchronous DSs, and we branch our work into two branches: a) Space-HSVNs addressed to spatial hybrid synchronous DSs, and b) TimeHSVNs addressed to the time hybrid synchronous DSs. In spatial hybrid synchronous DSs, the hybrid synchronous physical infrastructure is composed of subsets of synchronous and asynchronous components, and each of these subsets maintains its synchrony status through time (i.e., synchronous subsets remain synchronous and asynchronous ones remain asynchronous). In time hybrid synchronous DSs, the hybrid synchronous physical infrastructure is composed of subsets of nodes and links that can alternate their synchrony status through time (i.e., the components behave synchronously during time intervals, and asynchronously during other time intervals). The main contributions of this thesis are: a) characterize the HSVNs in its two types Space-HSVNs and Time-HSVNs to reflect both the synchrony space-variant and time-variant nature ofDSs; b) propose a suitable embedding framework for both Space-HSVNs and TimeHSVNs, and c) provide an evaluation of the embedding mo deIs addressed to the HSVNs.

Estudamos inicialmente resultados de classificação de difeomorfismos de produtos de esferas de mesma dimensão. Tratado isto, estudamos os mergulhos suaves de produtos de três esferas, sendo a primeira de dimensão um e as demais de dimensão maior ou igual a um, com a dimensão da última maior ou igual a da segunda, em uma esfera em codimensão um, e buscamos a total caracterização do fecho das duas componentes conexas do complementar de tais mergulhos. Tratamos com enfoque especial os mergulhos do produto de três esferas de dimensão um na esfera de dimensão quatro, e, finalmente, estudamos problemas de classificação de mergulhos PL localmente não-enodados de somas conexas de toros em codimensão um. / We study initially results of classification of difeomorfisms of Cartesian products of spheres of same dimension. Treated this, we study the smooth embeddings of cartesian products of three spheres, being the first one of dimension one and excessively of bigger or equal dimension to one, with the dimension of the last equal greater or of second, in a sphere in codimension one, and search the total characterization of the latch of the two connected components of complementing of such embeddings. We deal with special approach the embeddings of the product to three spheres to dimension one in the sphere dimension four, and, finally, we study problems of classification of PL locally unknotted embeddings of connected sums of torus on codimension one.