Browsing by Author "Masood, Talha Bin"

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    Level of Detail Exploration of Electronic Transition Ensembles using Hierarchical Clustering
    (The Eurographics Association and John Wiley & Sons Ltd., 2022) Sidwall Thygesen, Signe; Masood, Talha Bin; Linares, Mathieu; Natarajan, Vijay; Hotz, Ingrid; Borgo, Rita; Marai, G. Elisabeta; Schreck, Tobias
    We present a pipeline for the interactive visual analysis and exploration of molecular electronic transition ensembles. Each ensemble member is specified by a molecular configuration, the charge transfer between two molecular states, and a set of physical properties. The pipeline is targeted towards theoretical chemists, supporting them in comparing and characterizing electronic transitions by combining automatic and interactive visual analysis. A quantitative feature vector characterizing the electron charge transfer serves as the basis for hierarchical clustering as well as for the visual representations. The interface for the visual exploration consists of four components. A dendrogram provides an overview of the ensemble. It is augmented with a level of detail glyph for each cluster. A scatterplot using dimensionality reduction provides a second visualization, highlighting ensemble outliers. Parallel coordinates show the correlation with physical parameters. A spatial representation of selected ensemble members supports an in-depth inspection of transitions in a form that is familiar to chemists. All views are linked and can be used to filter and select ensemble members. The usefulness of the pipeline is shown in three different case studies.
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    Level of Detail Visual Analysis of Structures in Solid-State Materials
    (The Eurographics Association, 2023) Thygesen, Signe Sidwall; Abrikosov, Alexei I.; Steneteg, Peter; Masood, Talha Bin; Hotz, Ingrid; Hoellt, Thomas; Aigner, Wolfgang; Wang, Bei
    We propose a visual analysis method for the comparison and evaluation of structures in solid-state materials based on the electron density field using topological analysis. The work has been motivated by a material science application, specifically looking for new so-called layered materials whose physical properties are required in many modern technological developments. Due to the incredibly large search space, this is a slow and tedious process, requiring efficient data analysis to characterize and understand the material properties. The core of our proposed analysis pipeline is an abstract bar representation that serves as a concise signature of the material, supporting direct comparison and also an exploration of different material candidates.
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    Scalar Field Comparison with Topological Descriptors: Properties and Applications for Scientific Visualization
    (The Eurographics Association and John Wiley & Sons Ltd., 2021) Yan, Lin; Masood, Talha Bin; Sridharamurthy, Raghavendra; Rasheed, Farhan; Natarajan, Vijay; Hotz, Ingrid; Wang, Bei; Smit, Noeska and Vrotsou, Katerina and Wang, Bei
    In topological data analysis and visualization, topological descriptors such as persistence diagrams, merge trees, contour trees, Reeb graphs, and Morse-Smale complexes play an essential role in capturing the shape of scalar field data. We present a state-of-the-art report on scalar field comparison using topological descriptors. We provide a taxonomy of existing approaches based on visualization tasks associated with three categories of data: single fields, time-varying fields, and ensembles. These tasks include symmetry detection, periodicity detection, key event/feature detection, feature tracking, clustering, and structure statistics. Our main contributions include the formulation of a set of desirable mathematical and computational properties of comparative measures, and the classification of visualization tasks and applications that are enabled by these measures.