Scale-Space Splatting: Reforming Spacetime for Cross-Scale Exploration of Integral Measures in Molecular Dynamics

Understanding large amounts of spatiotemporal data from particle-based simulations, such as molecular dynamics, often relies on the computation and analysis of aggregate measures. These, however, by virtue of aggregation, hide structural information about the space/time localization of the studied p...

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Bibliographic Details
Published in:IEEE transactions on visualization and computer graphics 2020-01, Vol.26 (1), p.643-653
Main Authors: Palenik, Juraj, Byska, Jan, Bruckner, Stefan, Hauser, Helwig
Format: Article
Language:English
Subjects:
Agglomeration
Analytical models
Atmospheric measurements
Computational modeling
Computer simulation
Data visualization
Exploration
Exploratory drilling
Kernel
Molecular dynamics
multi-scale analysis
Multiscale analysis
Particle measurements
Reforming
Scale space
scientific simulation
space-time cube
Time series analysis
time-series
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Summary:Understanding large amounts of spatiotemporal data from particle-based simulations, such as molecular dynamics, often relies on the computation and analysis of aggregate measures. These, however, by virtue of aggregation, hide structural information about the space/time localization of the studied phenomena. This leads to degenerate cases where the measures fail to capture distinct behaviour. In order to drill into these aggregate values, we propose a multi-scale visual exploration technique. Our novel representation, based on partial domain aggregation, enables the construction of a continuous scale-space for discrete datasets and the simultaneous exploration of scales in both space and time. We link these two scale-spaces in a scale-space space-time cube and model linked views as orthogonal slices through this cube, thus enabling the rapid identification of spatio-temporal patterns at multiple scales. To demonstrate the effectiveness of our approach, we showcase an advanced exploration of a protein-ligand simulation.
ISSN:1077-2626
1941-0506
DOI:10.1109/TVCG.2019.2934258