Vijay Natarajan

Toshit Jain, Upkar Singh, Varun Singh et al.

Oceanographers rely on visual analysis to interpret model simulations, identify events and phenomena, and track dynamic ocean processes. The ever increasing resolution and complexity of ocean data due to its dynamic nature and multivariate relationships demands a scalable and adaptable visualization tool for interactive exploration. We introduce pyParaOcean, a scalable and interactive visualization system designed specifically for ocean data analysis. pyParaOcean offers specialized modules for common oceanographic analysis tasks, including eddy identification and salinity movement tracking. These modules seamlessly integrate with ParaView as filters, ensuring a user-friendly and easy-to-use system while leveraging the parallelization capabilities of ParaView and a plethora of inbuilt general-purpose visualization functionalities. The creation of an auxiliary dataset stored as a Cinema database helps address I/O and network bandwidth bottlenecks while supporting the generation of quick overview visualizations. We present a case study on the Bay of Bengal (BoB) to demonstrate the utility of the system and scaling studies to evaluate the efficiency of the system.

Somenath Das, Raghavendra Sridharamurthy, Vijay Natarajan

We introduce time-varying extremum graph (TVEG), a topological structure to support visualization and analysis of a time-varying scalar field. The extremum graph is a substructure of the Morse-Smale complex. It captures the adjacency relationship between cells in the Morse decomposition of a scalar field. We define the TVEG as a time-varying extension of the extremum graph and demonstrate how it captures salient feature tracks within a dynamic scalar field. We formulate the construction of the TVEG as an optimization problem and describe an algorithm for computing the graph. We also demonstrate the capabilities of \TVEG towards identification and exploration of topological events such as deletion, generation, split, and merge within a dynamic scalar field via comprehensive case studies including a viscous fingers and a 3D von Kármán vortex street dataset.

Dhruv Meduri, Mohit Sharma, Vijay Natarajan

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.

Amritendu Dhar, Vijay Natarajan, Abhishek Rathod

Computing an optimal cycle in a given homology class, also referred to as the homology localization problem, is known to be an NP-hard problem in general. Furthermore, there is currently no known optimality criterion that localizes classes geometrically and admits a stability property under the setting of persistent homology. We present a geometric optimization of the cycles that is computable in polynomial time and is stable in an approximate sense. Tailoring our search criterion to different settings, we obtain various optimization problems like optimal homologous cycle, minimum homology basis, and minimum persistent homology basis. In practice, the (trivial) exact algorithm is computationally expensive despite having a worst case polynomial runtime. Therefore, we design approximation algorithms for the above problems and study their performance experimentally. These algorithms have reasonable runtimes for moderate sized datasets and the cycles computed by these algorithms are consistently of high quality as demonstrated via experiments on multiple datasets.

Mohit Sharma, Talha Bin Masood, Signe S. Thygesen et al.

Electronic transitions in molecules due to 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 those electronic transitions, i.e. 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 towards the study of electronic transitions based on the visual analysis of a bivariate field, namely the electron density in the hole and particle Natural Transition Orbital (NTO). The visual analysis focuses on the continuous scatter plots (CSPs) of the bivariate field linked to their spatial domain. The method supports selections in the CSP visualized as fiber surfaces in the spatial domain, the grouping of atoms, and segmentation of the density fields to peel the CSP. This peeling operator is central to the visual analysis process and helps identify donors and acceptors. We study different molecular systems, identifying local excitation and charge transfer excitations to demonstrate the utility of the method.

Talha Bin Masood, Signe Sidwall Thygesen, Mathieu Linares et al.

The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed analysis requires a breakdown of these processes into components that can be interpreted via characteristic chemical properties. We approach these tasks by providing a detailed analysis of the electron density field. This entails methods to quantify and visualize electron localization and transfer from molecular subgroups combining spatial and abstract representations. The core of our method uses geometric segmentation of the electronic density field coupled with a graph-theoretic formulation of charge transfer between molecular subgroups. The design of the methods has been guided by the goal of providing a generic and objective analysis following fundamental concepts. We illustrate the proposed approach using several case studies involving the study of electronic transitions in different molecular systems.

Lin Yan, Talha Bin Masood, Raghavendra Sridharamurthy et al.

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.