Publication details

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



Year of publication 2020
Type Article in Periodical
Magazine / Source IEEE Transactions on Visualization and Computer Graphics
MU Faculty or unit

Faculty of Informatics

Keywords molecular dynamics; multi-scale analysis; scale space; scientific simulation; space-time cube; time-series
Description 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.

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