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

## TL;DR

This paper introduces a multi-scale visualization method for particle-based simulation data, allowing detailed exploration of spatiotemporal patterns across scales to better understand complex molecular dynamics.

## Contribution

It presents a novel scale-space representation and linked visualization technique for analyzing aggregate measures in molecular dynamics data.

## Key findings

- Enables continuous scale-space exploration in space and time.
- Facilitates rapid identification of spatio-temporal patterns.
- Improves understanding of molecular simulation phenomena.

## Abstract

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.