Domain-specific markup languages and descriptive metadata: their functions in scientific resource discovery

While metadata has been a strong focus within information professionals’ publications, projects, and initiatives during the last two decades, a significant number of domain-specific markup languages have also been developing on a parallel path at the same rate as metadata standards; yet, they do not receive comparable attention. This essay discusses the functions of these two kinds of approaches in scientific resource discovery and points out their potential complementary roles through appropriate interoperability approaches

Extending the design process into the knowledge of the world

Research initiatives throughout history have shown how a designer typically makes associations and references to a vast amount of knowledge based on experiences to make decisions. With the increasing usage of information systems in our everyday lives, one might imagine an information system that provides designers access to the ‘architectural memories’ of other architectural designers during the design process, in addition to their own physical architectural memory. In this paper, we discuss how the increased adoption of semantic web technologies might advance this idea. We briefly discuss how such a semantic web of building information can be set up, and how this can be linked to a wealth of information freely available in the Linked Open Data (LOD) cloud

Increasing information feed in the process of structural steel design

Research initiatives throughout history have shown how a designer typically makes associations and references to a vast amount of knowledge based on experiences to make decisions. With the increasing usage of information systems in our everyday lives, one might imagine an information system that provides designers access to the ‘architectural memories’ of other architectural designers during the design process, in addition to their own physical architectural memory. In this paper, we discuss how the increased adoption of semantic web technologies might advance this idea. We investigate to what extent information can be described with these technologies in the context of structural steel design. This investigation indicates significant possibilities regarding information reuse in the process of structural steel design and, by extent, in other design contexts as well. However, important obstacles and question remarks can still be outlined as well

Materials Science Resources on the Web

This guide includes reference tools and educational resources related to materials that are freely available on the Internet and do not require subscription or registration on the part of individual researchers to access them. Most of these resources were created by educational institutions, scientific organizations, or are personal projects of materials scientists. A few commercial sites were included if they contained educational resources; however, sites were excluded if they were too much of a sales pitch for company products or services. Previous guides to web resources have become outdated and are filled by links to companies, professional societies, and government research agencies. I have chosen not to include such links in this guide, though many of the websites also happen to include a section of links to companies or societies

Interacting with information resources: digital libraries for education

This paper reviews the capabilities of libraries for supporting learning. We consider the various roles traditional libraries play and how they are being transformed into digital information repositories. Effective strategies for deploying digital libraries will retain the strengths of traditional libraries while exploiting new possibilities offered by the digital medium

Towards Efficient Novel Materials Discovery

Die Entdeckung von neuen Materialien mit speziellen funktionalen Eigenschaften ist eins der wichtigsten Ziele in den Materialwissenschaften. Das Screening des strukturellen und chemischen Phasenraums nach potentiellen neuen Materialkandidaten wird häufig durch den Einsatz von Hochdurchsatzmethoden erleichtert. Schnelle und genaue Berechnungen sind eins der Hauptwerkzeuge solcher Screenings, deren erster Schritt oft Geometrierelaxationen sind. In Teil I dieser Arbeit wird eine neue Methode der eingeschränkten Geometrierelaxation vorgestellt, welche die perfekte Symmetrie des Kristalls erhält, Resourcen spart sowie Relaxationen von metastabilen Phasen und Systemen mit lokalen Symmetrien und Verzerrungen erlaubt. Neben der Verbesserung solcher Berechnungen um den Materialraum schneller zu durchleuchten ist auch eine bessere Nutzung vorhandener Daten ein wichtiger Pfeiler zur Beschleunigung der Entdeckung neuer Materialien. Obwohl schon viele verschiedene Datenbanken für computerbasierte Materialdaten existieren ist die Nutzbarkeit abhängig von der Darstellung dieser Daten. Hier untersuchen wir inwiefern semantische Technologien und Graphdarstellungen die Annotation von Daten verbessern können. Verschiedene Ontologien und Wissensgraphen werden entwickelt anhand derer die semantische Darstellung von Kristallstrukturen, Materialeigenschaften sowie experimentellen Ergebenissen im Gebiet der heterogenen Katalyse ermöglicht werden. Wir diskutieren, wie der Ansatz Ontologien und Wissensgraphen zu separieren, zusammenbricht wenn neues Wissen mit künstlicher Intelligenz involviert ist. Eine Zwischenebene wird als Lösung vorgeschlagen. Die Ontologien bilden das Hintergrundwissen, welches als Grundlage von zukünftigen autonomen Agenten verwendet werden kann. Zusammenfassend ist es noch ein langer Weg bis Materialdaten für Maschinen verständlich gemacht werden können, so das der direkte Nutzen semantischer Technologien nach aktuellem Stand in den Materialwissenschaften sehr limitiert ist.The discovery of novel materials with specific functional properties is one of the highest goals in materials science. Screening the structural and chemical space for potential new material candidates is often facilitated by high-throughput methods. Fast and still precise computations are a main tool for such screenings and often start with a geometry relaxation to find the nearest low-energy configuration relative to the input structure. In part I of this work, a new constrained geometry relaxation is presented which maintains the perfect symmetry of a crystal, saves time and resources as well as enables relaxations of meta-stable phases and systems with local symmetries or distortions. Apart from improving such computations for a quicker screening of the materials space, better usage of existing data is another pillar that can accelerate novel materials discovery. While many different databases exists that make computational results accessible, their usability depends largely on how the data is presented. We here investigate how semantic technologies and graph representations can improve data annotation. A number of different ontologies and knowledge graphs are developed enabling the semantic representation of crystal structures, materials properties as well experimental results in the field of heterogeneous catalysis. We discuss the breakdown of the knowledge-graph approach when knowledge is created using artificial intelligence and propose an intermediate information layer. The underlying ontologies can provide background knowledge for possible autonomous intelligent agents in the future. We conclude that making materials science data understandable to machines is still a long way to go and the usefulness of semantic technologies in the domain of materials science is at the moment very limited