Segmentation Driven Peeling for Visual Analysis of Electronic Transitions

Sharma, Maya; Masood, Talha Bin; Thygesen, Signe Sidwall; Linares, Mathieu; Hotz, Ingrid; Natarajan, Vijay

doi:10.1109/vis49827.2021.9623300

Cited by 8 publications

(5 citation statements)

References 21 publications

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“…6) Case studies on two molecular systems that demonstrate the utility and effectiveness of the pipeline in supporting the study of electronic transitions. A previous paper presented the CSP peel operator and its application to the study of electronic transitions in two molecular systems [24]. In this extended version, we additionally present the CSP lens operator that incorporates a new dimension to the visual analysis pipeline, a detailed description of how the two operators can be applied independently and in unison, new quantification methods to support the understanding of the output of the operators, the use of fiber surfaces to visualize the output of the CSP lens operator, and additional case studies that demonstrate the utility of the extended pipeline.…”

Section: Contributionsmentioning

confidence: 99%

Continuous Scatterplot Operators for Bivariate Analysis and Study of Electronic Transitions

Sharma

Masood²,

Thygesen³

et al. 2024

IEEE Trans. Visual. Comput. Graphics

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Electronic transitions in molecules due to the absorption or emission of light is a complex quantum mechanical process. Their study plays an important role in the design of novel materials. A common yet challenging task in the study is to determine the nature of electronic transitions, namely which subgroups of the molecule are involved in the transition by donating or accepting electrons, followed by an investigation of the variation in the donor-acceptor behavior for different transitions or conformations of the molecules. In this paper, we present a novel approach for the analysis of a bivariate field and show its applicability to the study of electronic transitions. This approach is based on two novel operators, the continuous scatterplot (CSP) lens operator and the CSP peel operator, that enable effective visual analysis of bivariate fields. Both operators can be applied independently or together to facilitate analysis. The operators motivate the design of control polygon inputs to extract fiber surfaces of interest in the spatial domain. The CSPs are annotated with a quantitative measure to further support the visual analysis. We study different molecular systems and demonstrate how the CSP peel and CSP lens operators help identify and study donor and acceptor characteristics in molecular systems.

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Section: Contributionsmentioning

confidence: 99%

Continuous Scatterplot Operators for Bivariate Analysis and Study of Electronic Transitions

Sharma

Masood²,

Thygesen³

et al. 2024

IEEE Trans. Visual. Comput. Graphics

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“…This visual representation helps identify regions of interest that may in turn be mapped to the spatial domain using fiber surfaces [9]. CSPs and fiber surfaces have been used for studying bivariate and multivariate fields from multiple application domains [5,39,42,43]. Nagaraj and Natarajan [35] introduce a variation density function that captures the relationship between multiple scalar fields over isosurfaces of a given scalar field.…”

Section: Related Workmentioning

confidence: 99%

Jacobi Set Simplification for Tracking Topological Features in Time-Varying Scalar Fields

Meduri,

Sharma,

Natarajan

2024

Preprint

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The Jacobi set of a bivariate scalar field is the set of points where the gradients of the two constituent scalar fields align with each other. It captures the regions of topological changes in the bivariate field. The Jacobi set is a bivariate analog of critical points, and may correspond to features of interest. In the specific case of time-varying fields and when one of the scalar fields is time, the Jacobi set corresponds to temporal tracks of critical points, and serves as a feature-tracking graph. The Jacobi set of a bivariate field or a time-varying scalar field is complex, resulting in cluttered visualizations that are difficult to analyze. This paper addresses the problem of Jacobi set simplification. Specifically, we use the time-varying scalar field scenario to introduce a method that computes a reduced Jacobi set. The method is based on a stability measure called robustness that was originally developed for vector fields and helps capture the structural stability of critical points. We also present a mathematical analysis for the method, and describe an implementation for 2D time-varying scalar fields. Applications to both synthetic and real-world datasets demonstrate the effectiveness of the method for tracking features.

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“…Hole nto represents the charge lost and particle nto represents the charge gained during electronic transition of molecule. The green control polygons highlight the fiber surfaces corresponding to region that donated charge and red highlights the acceptor region in molecule [22]. Since the number of Jacobi edges are two orders of magnitude smaller than the number of cells, Jacobi set driven search performs fairly well.…”

Section: Runtime Performancementioning

confidence: 99%

Jacobi Set Driven Search for Flexible Fiber Surface Extraction

Sharma

Natarajan

2022

2022 Topological Data Analysis and Visualization (TopoInVis)

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Isosurfaces are an important tool for analysis and visualization of univariate scalar fields. Earlier works have demonstrated the presence of interesting isosurfaces at isovalues close to critical values. This motivated the development of efficient methods for computing individual components of isosurfaces restricted to a region of interest. Generalization of isosurfaces to fiber surfaces and critical points to Jacobi sets has resulted in new approaches for analyzing bivariate scalar fields. Unlike isosurfaces, there exists no output sensitive method for computing fiber surfaces. Existing methods traverse through all the tetrahedra in the domain. In this paper, we propose the use of the Jacobi set to identify fiber surface components of interest and present an output sensitive approach for its computation. The Jacobi edges are used to initiate the search towards seed tetrahedra that contain the fiber surface, thereby reducing the search space. This approach also leads to effective analysis of the bivariate field by supporting the identification of relevant fiber surfaces near Jacobi edges.

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Segmentation Driven Peeling for Visual Analysis of Electronic Transitions

Cited by 8 publications

References 21 publications

Continuous Scatterplot Operators for Bivariate Analysis and Study of Electronic Transitions

Continuous Scatterplot Operators for Bivariate Analysis and Study of Electronic Transitions

Jacobi Set Simplification for Tracking Topological Features in Time-Varying Scalar Fields

Jacobi Set Driven Search for Flexible Fiber Surface Extraction

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