Drawing large weighted graphs using clustered force-directed algorithm

© 2014 IEEE. Clustered graph drawing is widely considered as a good method to overcome the scalability problem when visualizing large (or huge) graphs. Force-directed algorithm is a popular approach for laying graphs yet small to medium size datasets due to its slow convergence time. This paper proposes a new method which combines clustering and a force-directed algorithm, to reduce the computational complexity and time. It works by dividing a Long Convergence: LC into two Short Convergences: SC1, SC2, where SC1+SC2 < LC. We also apply our work on weighted graphs. Our experiments show that the new method improves the aesthetics in graph visualization by providing clearer views for connectivity and edge weights

Visualization for Biological Models, Simulation, and Ontologies

In this dissertation, I present three browsers that I have developed for the purpose of exploring, understanding, and analyzing models, simulations, and ontologies in biology and medicine. The first browser visualizes multidimensional simulation data as an animation. The second browser visualizes the equations of a complex model as a network and puts structure and organization on top of equations and variables. The third browser is an ontology viewer and editor, directly intended for the Foundational Model of Anatomy (FMA), but applicable to other ontologies as well. This browser has two contributions. First, it is a lightweight deliverable that lets someone easily dabble with the FMA. Second, it lets the user edit an ontology to create a view of it. For the ontology browser, I also conduct user studies to refine and evaluate the software

Contributions to the cornerstones of interaction in visualization: strengthening the interaction of visualization

Visualization has become an accepted means for data exploration and analysis. Although interaction is an important component of visualization approaches, current visualization research pays less attention to interaction than to aspects of the graphical representation. Therefore, the goal of this work is to strengthen the interaction side of visualization. To this end, we establish a unified view on interaction in visualization. This unified view covers four cornerstones: the data, the tasks, the technology, and the human.Visualisierung hat sich zu einem unverzichtbaren Werkzeug für die Exploration und Analyse von Daten entwickelt. Obwohl Interaktion ein wichtiger Bestandteil solcher Werkzeuge ist, wird der Interaktion in der aktuellen Visualisierungsforschung weniger Aufmerksamkeit gewidmet als Aspekten der graphischen Repräsentation. Daher ist es das Ziel dieser Arbeit, die Interaktion im Bereich der Visualisierung zu stärken. Hierzu wird eine einheitliche Sicht auf Interaktion in der Visualisierung entwickelt

Internet based molecular collaborative and publishing tools

The scientific electronic publishing model has hitherto been an Internet based delivery of electronic articles that are essentially replicas of their paper counterparts. They contain little in the way of added semantics that may better expose the science, assist the peer review process and facilitate follow on collaborations, even though the enabling technologies have been around for some time and are mature. This thesis will examine the evolution of chemical electronic publishing over the past 15 years. It will illustrate, which the help of two frameworks, how publishers should be exploiting technologies to improve the semantics of chemical journal articles, namely their value added features and relationships with other chemical resources on the Web. The first framework is an early exemplar of structured and scalable electronic publishing where a Web content management system and a molecular database are integrated. It employs a test bed of articles from several RSC journals and supporting molecular coordinate and connectivity information. The value of converting 3D molecular expressions in chemical file formats, such as the MOL file, into more generic 3D graphics formats, such as Web3D, is assessed. This exemplar highlights the use of metadata management for bidirectional hyperlink maintenance in electronic publishing. The second framework repurposes this metadata management concept into a Semantic Web application called SemanticEye. SemanticEye demonstrates how relationships between chemical electronic articles and other chemical resources are established. It adapts the successful semantic model used for digital music metadata management by popular applications such as iTunes. Globally unique identifiers enable relationships to be established between articles and other resources on the Web and SemanticEye implements two: the Document Object Identifier (DOI) for articles and the IUPAC International Chemical Identifier (InChI) for molecules. SemanticEye’s potential as a framework for seeding collaborations between researchers, who have hitherto never met, is explored using FOAF, the friend-of-a-friend Semantic Web standard for social networks

Multi-faceted Structure-Activity Relationship Analysis Using Graphical Representations

A core focus in medicinal chemistry is the interpretation of structure-activity relationships (SARs) of small molecules. SAR analysis is typically carried out on a case-by-case basis for compound sets that share activity against a given target. Although SAR investigations are not a priori dependent on computational approaches, limitations imposed by steady rise in activity information have necessitated the use of such methodologies. Moreover, understanding SARs in multi-target space is extremely difficult. Conceptually different computational approaches are reported in this thesis for graphical SAR analysis in single- as well as multi-target space. Activity landscape models are often used to describe the underlying SAR characteristics of compound sets. Theoretical activity landscapes that are reminiscent of topological maps intuitively represent distributions of pair-wise similarity and potency difference information as three-dimensional surfaces. These models provide easy access to identification of various SAR features. Therefore, such landscapes for actual data sets are generated and compared with graph-based representations. Existing graphical data structures are adapted to include mechanism of action information for receptor ligands to facilitate simultaneous SAR and mechanism-related analyses with the objective of identifying structural modifications responsible for switching molecular mechanisms of action. Typically, SAR analysis focuses on systematic pair-wise relationships of compound similarity and potency differences. Therefore, an approach is reported to calculate SAR feature probabilities on the basis of these pair-wise relationships for individual compounds in a ligand set. The consequent expansion of feature categories improves the analysis of local SAR environments. Graphical representations are designed to avoid a dependence on preconceived SAR models. Such representations are suitable for systematic large-scale SAR exploration. Methods for the navigation of SARs in multi-target space using simple and interpretable data structures are introduced. In summary, multi-faceted SAR analysis aided by computational means forms the primary objective of this dissertation

Semantic Interaction in Web-based Retrieval Systems : Adopting Semantic Web Technologies and Social Networking Paradigms for Interacting with Semi-structured Web Data

Existing web retrieval models for exploration and interaction with web data do not take into account semantic information, nor do they allow for new forms of interaction by employing meaningful interaction and navigation metaphors in 2D/3D. This thesis researches means for introducing a semantic dimension into the search and exploration process of web content to enable a significantly positive user experience. Therefore, an inherently dynamic view beyond single concepts and models from semantic information processing, information extraction and human-machine interaction is adopted. Essential tasks for semantic interaction such as semantic annotation, semantic mediation and semantic human-computer interaction were identified and elaborated for two general application scenarios in web retrieval: Web-based Question Answering in a knowledge-based dialogue system and semantic exploration of information spaces in 2D/3D