Level of Detail Exploration of Electronic Transition Ensembles using Hierarchical Clustering

Thygesen, SS and Masood, TB and Linares, M and Natarajan, V and Hotz, I (2022) Level of Detail Exploration of Electronic Transition Ensembles using Hierarchical Clustering. In: Computer Graphics Forum, 41 (3). pp. 333-344.

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Abstract

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.

Item Type:	Journal Article
Publication:	Computer Graphics Forum
Publisher:	John Wiley and Sons Inc
Additional Information:	The copyright of this article belongs to John Wiley and Sons Inc.
Keywords:	Charge transfer; Visualization, Analysis and explorations; Electronic transition; Ensemble members; Hier-archical clustering; Hierarchical Clustering; Interactive visual analysis; Level-of-detail; Molecular configurations; Molecular state; Visual exploration, Pipelines
Department/Centre:	Division of Electrical Sciences > Computer Science & Automation
Date Deposited:	13 Sep 2022 08:36
Last Modified:	13 Sep 2022 08:36
URI:	https://eprints.iisc.ac.in/id/eprint/76900

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