Graph Dynamical Networks for Unsupervised Learning of Atomic Scale Dynamics in Materials

Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges. Many of these processes involve the dynamics of individual atoms or small molecules in condensed phases, e.g. lithium ions in electrolytes, water molecules in membranes, molten atoms at interfaces, etc., which are difficult to understand due to the complexity of local environments. In this work, we develop graph dynamical networks, an unsupervised learning approach for understanding atomic scale dynamics in arbitrary phases and environments from molecular dynamics simulations. We show that important dynamical information can be learned for various multi-component amorphous material systems, which is difficult to obtain otherwise. With the large amounts of molecular dynamics data generated everyday in nearly every aspect of materials design, this approach provides a broadly useful, automated tool to understand atomic scale dynamics in material systems.Comment: 25 + 7 pages, 5 + 3 figure

Semantic keyword search for expert witness discovery

In the last few years, there has been an increase in the amount of information stored in semantically enriched knowledge bases, represented in RDF format. These improve the accuracy of search results when the queries are semantically formal. However framing such queries is inappropriate for inexperience users because they require specialist knowledge of ontology and syntax. In this paper, we explore an approach that automates the process of converting a conventional keyword search into a semantically formal query in order to find an expert on a semantically enriched knowledge base. A case study on expert witness discovery for the resolution of a legal dispute is chosen as the domain of interest and a system named SKengine is implemented to illustrate the approach. As well as providing an easy user interface, our experiment shows that SKengine can retrieve expert witness information with higher precision and higher recall, compared with the other system, with the same interface, implemented by a vector model approach

Semantic keyword search for expert witness discovery

In the last few years, there has been an increase in the amount of information stored in semantically enriched knowledge bases, represented in RDF format. These improve the accuracy of search results when the queries are semantically formal. However framing such queries is inappropriate for inexperience users because they require specialist knowledge of ontology and syntax. In this paper, we explore an approach that automates the process of converting a conventional keyword search into a semantically formal query in order to find an expert on a semantically enriched knowledge base. A case study on expert witness discovery for the resolution of a legal dispute is chosen as the domain of interest and a system named SKengine is implemented to illustrate the approach. As well as providing an easy user interface, our experiment shows that SKengine can retrieve expert witness information with higher precision and higher recall, compared with the other system, with the same interface, implemented by a vector model approach