503 research outputs found

    Current and Future Challenges in Knowledge Representation and Reasoning

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    Knowledge Representation and Reasoning is a central, longstanding, and active area of Artificial Intelligence. Over the years it has evolved significantly; more recently it has been challenged and complemented by research in areas such as machine learning and reasoning under uncertainty. In July 2022 a Dagstuhl Perspectives workshop was held on Knowledge Representation and Reasoning. The goal of the workshop was to describe the state of the art in the field, including its relation with other areas, its shortcomings and strengths, together with recommendations for future progress. We developed this manifesto based on the presentations, panels, working groups, and discussions that took place at the Dagstuhl Workshop. It is a declaration of our views on Knowledge Representation: its origins, goals, milestones, and current foci; its relation to other disciplines, especially to Artificial Intelligence; and on its challenges, along with key priorities for the next decade

    Automatic Generation of Personalized Recommendations in eCoaching

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    Denne avhandlingen omhandler eCoaching for personlig livsstilsstøtte i sanntid ved bruk av informasjons- og kommunikasjonsteknologi. Utfordringen er å designe, utvikle og teknisk evaluere en prototyp av en intelligent eCoach som automatisk genererer personlige og evidensbaserte anbefalinger til en bedre livsstil. Den utviklede løsningen er fokusert på forbedring av fysisk aktivitet. Prototypen bruker bærbare medisinske aktivitetssensorer. De innsamlede data blir semantisk representert og kunstig intelligente algoritmer genererer automatisk meningsfulle, personlige og kontekstbaserte anbefalinger for mindre stillesittende tid. Oppgaven bruker den veletablerte designvitenskapelige forskningsmetodikken for å utvikle teoretiske grunnlag og praktiske implementeringer. Samlet sett fokuserer denne forskningen på teknologisk verifisering snarere enn klinisk evaluering.publishedVersio

    Metal Cations in Protein Force Fields: From Data Set Creation and Benchmarks to Polarizable Force Field Implementation and Adjustment

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    Metal cations are essential to life. About one-third of all proteins require metal cofactors to accurately fold or to function. Computer simulations using empirical parameters and classical molecular mechanics models (force fields) are the standard tool to investigate proteins’ structural dynamics and functions in silico. Despite many successes, the accuracy of force fields is limited when cations are involved. The focus of this thesis is the development of tools and strategies to create system-specific force field parameters to accurately describe cation-protein interactions. The accuracy of a force field mainly relies on (i) the parameters derived from increasingly large quantum chemistry or experimental data and (ii) the physics behind the energy formula. The first part of this thesis presents a large and comprehensive quantum chemistry data set on a consistent computational footing that can be used for force field parameterization and benchmarking. The data set covers dipeptides of the 20 proteinogenic amino acids with different possible side chain protonation states, 3 divalent cations (Ca2+, Mg2+, and Ba2+), and a wide relative energy range. Crucial properties related to force field development, such as partial charges, interaction energies, etc., are also provided. To make the data available, the data set was uploaded to the NOMAD repository and its data structure was formalized in an ontology. Besides a proper data basis for parameterization, the physics covered by the terms of the additive force field formulation model impacts its applicability. The second part of this thesis benchmarks three popular non-polarizable force fields and the polarizable Drude model against a quantum chemistry data set. After some adjustments, the Drude model was found to reproduce the reference interaction energy substantially better than the non-polarizable force fields, which showed the importance of explicitly addressing polarization effects. Tweaking of the Drude model involved Boltzmann-weighted fitting to optimize Thole factors and Lennard-Jones parameters. The obtained parameters were validated by (i) their ability to reproduce reference interaction energies and (ii) molecular dynamics simulations of the N-lobe of calmodulin. This work facilitates the improvement of polarizable force fields for cation-protein interactions by quantum chemistry-driven parameterization combined with molecular dynamics simulations in the condensed phase. While the Drude model exhibits its potential simulating cation-protein interactions, it lacks description of charge transfer effects, which are significant between cation and protein. The CTPOL model extends the classical force field formulation by charge transfer (CT) and polarization (POL). Since the CTPOL model is not readily available in any of the popular molecular-dynamics packages, it was implemented in OpenMM. Furthermore, an open-source parameterization tool, called FFAFFURR, was implemented that enables the (system specific) parameterization of OPLS-AA and CTPOL models. Following the method established in the previous part, the performance of FFAFFURR was evaluated by its ability to reproduce quantum chemistry energies and molecular dynamics simulations of the zinc finger protein. In conclusion, this thesis steps towards the development of next-generation force fields to accurately describe cation-protein interactions by providing (i) reference data, (ii) a force field model that includes charge transfer and polarization, and (iii) a freely-available parameterization tool.Metallkationen sind für das Leben unerlässlich. Etwa ein Drittel aller Proteine benötigen Metall-Cofaktoren, um sich korrekt zu falten oder zu funktionieren. Computersimulationen unter Verwendung empirischer Parameter und klassischer Molekülmechanik-Modelle (Kraftfelder) sind ein Standardwerkzeug zur Untersuchung der strukturellen Dynamik und Funktionen von Proteinen in silico. Trotz vieler Erfolge ist die Genauigkeit der Kraftfelder begrenzt, wenn Kationen beteiligt sind. Der Schwerpunkt dieser Arbeit liegt auf der Entwicklung von Werkzeugen und Strategien zur Erstellung systemspezifischer Kraftfeldparameter zur genaueren Beschreibung von Kationen-Protein-Wechselwirkungen. Die Genauigkeit eines Kraftfelds hängt hauptsächlich von (i) den Parametern ab, die aus immer größeren quantenchemischen oder experimentellen Daten abgeleitet werden, und (ii) der Physik hinter der Kraftfeld-Formel. Im ersten Teil dieser Arbeit wird ein großer und umfassender quantenchemischer Datensatz auf einer konsistenten rechnerischen Grundlage vorgestellt, der für die Parametrisierung und das Benchmarking von Kraftfeldern verwendet werden kann. Der Datensatz umfasst Dipeptide der 20 proteinogenen Aminosäuren mit verschiedenen möglichen Seitenketten-Protonierungszuständen, 3 zweiwertige Kationen (Ca2+, Mg2+ und Ba2+) und einen breiten relativen Energiebereich. Wichtige Eigenschaften für die Entwicklung von Kraftfeldern, wie Wechselwirkungsenergien, Partialladungen usw., werden ebenfalls bereitgestellt. Um die Daten verfügbar zu machen, wurde der Datensatz in das NOMAD-Repository hochgeladen und seine Datenstruktur wurde in einer Ontologie formalisiert. Neben einer geeigneten Datenbasis für die Parametrisierung beeinflusst die Physik, die von den Termen des additiven Kraftfeld-Modells abgedeckt wird, dessen Anwendbarkeit. Der zweite Teil dieser Arbeit vergleicht drei populäre nichtpolarisierbare Kraftfelder und das polarisierbare Drude-Modell mit einem Datensatz aus der Quantenchemie. Nach einigen Anpassungen stellte sich heraus, dass das Drude-Modell die Referenzwechselwirkungsenergie wesentlich besser reproduziert als die nichtpolarisierbaren Kraftfelder, was zeigt, wie wichtig es ist, Polarisationseffekte explizit zu berücksichtigen. Die Anpassung des Drude-Modells umfasste eine Boltzmann-gewichtete Optimierung der Thole-Faktoren und Lennard-Jones-Parameter. Die erhaltenen Parameter wurden validiert durch (i) ihre Fähigkeit, Referenzwechselwirkungsenergien zu reproduzieren und (ii) Molekulardynamik-Simulationen des Calmodulin-N-Lobe. Diese Arbeit demonstriert die Verbesserung polarisierbarer Kraftfelder für Kationen-Protein-Wechselwirkungen durch quantenchemisch gesteuerte Parametrisierung in Kombination mit Molekulardynamiksimulationen in der kondensierten Phase. Während das Drude-Modell sein Potenzial bei der Simulation von Kation - Protein - Wechselwirkungen zeigt, fehlt ihm die Beschreibung von Ladungstransfereffekten, die zwischen Kation und Protein von Bedeutung sind. Das CTPOL-Modell erweitert die klassische Kraftfeldformulierung um den Ladungstransfer (CT) und die Polarisation (POL). Da das CTPOL-Modell in keinem der gängigen Molekulardynamik-Pakete verfügbar ist, wurde es in OpenMM implementiert. Außerdem wurde ein Open-Source-Parametrisierungswerkzeug namens FFAFFURR implementiert, welches die (systemspezifische) Parametrisierung von OPLS-AA und CTPOL-Modellen ermöglicht. In Anlehnung an die im vorangegangenen Teil etablierte Methode wurde die Leistung von FFAFFURR anhand seiner Fähigkeit, quantenchemische Energien und Molekulardynamiksimulationen des Zinkfingerproteins zu reproduzieren, bewertet. Zusammenfassend lässt sich sagen, dass diese Arbeit einen Schritt in Richtung der Entwicklung von Kraftfeldern der nächsten Generation zur genauen Beschreibung von Kationen-Protein-Wechselwirkungen darstellt, indem sie (i) Referenzdaten, (ii) ein Kraftfeldmodell, das Ladungstransfer und Polarisation einschließt, und (iii) ein frei verfügbares Parametrisierungswerkzeug bereitstellt

    Focused categorization power of ontologies: General framework and study on simple existential concept expressions

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    When reusing existing ontologies for publishing a dataset in RDF (or developing a new ontology), preference may be given to those providing extensive subcategorization for important classes (denoted as focus classes). The subcategories may consist not only of named classes but also of compound class expressions. We define the notion of focused categorization power of a given ontology, with respect to a focus class and a concept expression language, as the (estimated) weighted count of the categories that can be built from the ontology’s signature, conform to the language, and are subsumed by the focus class. For the sake of tractable initial experiments we then formulate a restricted concept expression language based on existential restrictions, and heuristically map it to syntactic patterns over ontology axioms (so-called FCE patterns). The characteristics of the chosen concept expression language and associated FCE patterns are investigated using three different empirical sources derived from ontology collections: first, the concept expression pattern frequency in class definitions; second, the occurrence of FCE patterns in the Tbox of ontologies; and last, for class expressions generated from the Tbox of ontologies (through the FCE patterns); their ‘meaningfulness’ was assessed by different groups of users, yielding a ‘quality ordering’ of the concept expression patterns. The complementary analyses are then compared and summarized. To allow for further experimentation, a web-based prototype was also implemented, which covers the whole process of ontology reuse from keyword-based ontology search through the FCP computation to the selection of ontologies and their enrichment with new concepts built from compound expressions

    Semiring Provenance for Lightweight Description Logics

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    We investigate semiring provenance--a successful framework originally defined in the relational database setting--for description logics. In this context, the ontology axioms are annotated with elements of a commutative semiring and these annotations are propagated to the ontology consequences in a way that reflects how they are derived. We define a provenance semantics for a language that encompasses several lightweight description logics and show its relationships with semantics that have been defined for ontologies annotated with a specific kind of annotation (such as fuzzy degrees). We show that under some restrictions on the semiring, the semantics satisfies desirable properties (such as extending the semiring provenance defined for databases). We then focus on the well-known why-provenance, which allows to compute the semiring provenance for every additively and multiplicatively idempotent commutative semiring, and for which we study the complexity of problems related to the provenance of an axiom or a conjunctive query answer. Finally, we consider two more restricted cases which correspond to the so-called positive Boolean provenance and lineage in the database setting. For these cases, we exhibit relationships with well-known notions related to explanations in description logics and complete our complexity analysis. As a side contribution, we provide conditions on an ELHI_bot ontology that guarantee tractable reasoning.Comment: Paper currently under review. 102 page

    Integration of heterogeneous data sources and automated reasoning in healthcare and domotic IoT systems

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    In recent years, IoT technology has radically transformed many crucial industrial and service sectors such as healthcare. The multi-facets heterogeneity of the devices and the collected information provides important opportunities to develop innovative systems and services. However, the ubiquitous presence of data silos and the poor semantic interoperability in the IoT landscape constitute a significant obstacle in the pursuit of this goal. Moreover, achieving actionable knowledge from the collected data requires IoT information sources to be analysed using appropriate artificial intelligence techniques such as automated reasoning. In this thesis work, Semantic Web technologies have been investigated as an approach to address both the data integration and reasoning aspect in modern IoT systems. In particular, the contributions presented in this thesis are the following: (1) the IoT Fitness Ontology, an OWL ontology that has been developed in order to overcome the issue of data silos and enable semantic interoperability in the IoT fitness domain; (2) a Linked Open Data web portal for collecting and sharing IoT health datasets with the research community; (3) a novel methodology for embedding knowledge in rule-defined IoT smart home scenarios; and (4) a knowledge-based IoT home automation system that supports a seamless integration of heterogeneous devices and data sources

    Технология комплексной поддержки жизненного цикла семантически совместимых интеллектуальных компьютерных систем нового поколения

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    В издании представлено описание текущей версии открытой технологии онтологического проектирования, производства и эксплуатации семантически совместимых гибридных интеллектуальных компьютерных систем (Технологии OSTIS). Предложена стандартизация интеллектуальных компьютерных систем, а также стандартизация методов и средств их проектирования, что является важнейшим фактором, обеспечивающим семантическую совместимость интеллектуальных компьютерных систем и их компонентов, что существенное снижение трудоемкости разработки таких систем. Книга предназначена всем, кто интересуется проблемами искусственного интеллекта, а также специалистам в области интеллектуальных компьютерных систем и инженерии знаний. Может быть использована студентами, магистрантами и аспирантами специальности «Искусственный интеллект». Табл. 8. Ил. 223. Библиогр.: 665 назв

    Dyadic Existential Rules

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    Existential rules form an expressive Datalog-based language to specify ontological knowledge. The presence of existential quantification in rule-heads, however, makes the main reasoning tasks undecidable. To overcome this limitation, in the last two decades, a number of classes of existential rules guaranteeing the decidability of query answering have been proposed. Unfortunately, only some of these classes fully encompass Datalog and, often, this comes at the price of higher computational complexity. Moreover, expressive classes are typically unable to exploit tools developed for classes exhibiting lower expressiveness. To mitigate these shortcomings, this paper introduces a novel general syntactic condition that allows us to define, systematically and in a uniform way, from any decidable class C\mathcal{C} of existential rules, a new class called Dyadic-C\mathcal{C} enjoying the following properties: (i)(i) it is decidable; (ii)(ii) it generalises Datalog; (iii)(iii) it generalises C\mathcal{C}; (iv)(iv) it can effectively exploit any reasoner for query answering over C\mathcal{C}; and (v)(v) its computational complexity does not exceed the highest between the one of C\mathcal{C} and the one of Datalog. Under consideration in Theory and Practice of Logic Programming (TPLP).Comment: Under consideration in Theory and Practice of Logic Programming (TPLP

    OWL Reasoners still useable in 2023

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    In a systematic literature and software review over 100 OWL reasoners/systems were analyzed to see if they would still be usable in 2023. This has never been done in this capacity. OWL reasoners still play an important role in knowledge organisation and management, but the last comprehensive surveys/studies are more than 8 years old. The result of this work is a comprehensive list of 95 standalone OWL reasoners and systems using an OWL reasoner. For each item, information on project pages, source code repositories and related documentation was gathered. The raw research data is provided in a Github repository for anyone to use

    CLARIN

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    The book provides a comprehensive overview of the Common Language Resources and Technology Infrastructure – CLARIN – for the humanities. It covers a broad range of CLARIN language resources and services, its underlying technological infrastructure, the achievements of national consortia, and challenges that CLARIN will tackle in the future. The book is published 10 years after establishing CLARIN as an Europ. Research Infrastructure Consortium
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