When studying multi-body protein complexes, biochemists use computational tools that can suggest hundreds or thousands of their possible spatial configurations. However, it is not feasible to experimentally verify more than only a very small subset of them. In this paper, we propose a novel multiscale visual drilldown approach that was designed in tight collaboration with proteomic experts, enabling a systematic exploration of the configuration space. Our approach takes advantage of the hierarchical structure of the data -- from the whole ensemble of protein complex configurations to the individual configurations, their contact interfaces, and the interacting amino acids. Our new solution is based on interactively linked 2D and 3D views for individual hierarchy levels and at each level, we offer a set of selection and filtering operations enabling the user to narrow down the number of configurations that need to be manually scrutinized. Furthermore, we offer a dedicated filter interface, which provides the users with an overview of the applied filtering operations and enables them to examine their impact on the explored ensemble. This way, we maintain the history of the exploration process and thus enable the user to return to an earlier point of the exploration. We demonstrate the effectiveness of our approach on two case studies conducted by collaborating proteomic experts.
In our case, we were not only concerned with designing proper visual representations of the individual hierarchy levels of large ensembles of multi-body complexes, but also with how to interactively explore and filter these ensembles to support the identification of biochemically most relevant instances. @cite_34 focus on the problem of interactive visual steering of hierarchical simulation ensembles. In their substantially different application case, they also deal with linking representations on different levels of detail as well as with the challenge that the ensemble can grow during the exploration process.
@cite_34
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Multi-level simulation models, i.e., models where different components are simulated using sub-models of varying levels of complexity, belong to the current state-of-the-art in simulation. The existing analysis practice for multi-level simulation results is to manually compare results from different levels of complexity, amounting to a very tedious and error-prone, trial-and-error exploration process. In this paper, we introduce hierarchical visual steering, a new approach to the exploration and design of complex systems. Hierarchical visual steering makes it possible to explore and analyze hierarchical simulation ensembles at different levels of complexity. At each level, we deal with a dynamic simulation ensemble — the ensemble grows during the exploration process. There is at least one such ensemble per simulation level, resulting in a collection of dynamic ensembles, analyzed simultaneously. The key challenge is to map the multi-dimensional parameter space of one ensemble to the multi-dimensional parameter space of another ensemble (from another level). In order to support the interactive visual analysis of such complex data we propose a novel approach to interactive and semi-automatic parameter space segmentation and comparison. The approach combines a novel interaction technique and automatic, computational methods — clustering, concave hull computation, and concave polygon overlapping — to support the analysts in the cross-ensemble parameter space mapping. In addition to the novel parameter space segmentation we also deploy coordinated multiple views with standard plots. We describe the abstract analysis tasks, identified during a case study, i.e., the design of a variable valve actuation system of a car engine. The study is conducted in cooperation with experts from the automotive industry. Very positive feedback indicates the usefulness and efficiency of the newly proposed approach. Systems biologists and cancer researchers require interactive visualization tools that enable them to more easily navigate and discover patterns at different levels of the biological hierarchy of signaling pathways. Furthermore, biologists are often interested in understanding and exploring the causal biochemical links between processes. When exploring the literature of particular biological pathways or specific proteins within those pathways, biologists find it useful to know the contexts in which biochemical links are active and, importantly, to be aware of potential conflicts when different experiments introduce alternative interpretations of the function of a pathway or biochemical reaction. We introduce BioLinker, a interactive visualization system that helps users to perform bottom-up exploration of complex protein interaction networks. Five interconnected views provide the user with a range of ways to explore pathway data, including views that show potential conflicts within pathway databases and publications and that highlight contextual information about individual proteins. Additionally, we discuss system details to show how our system manages the large amount of protein interactions extracted from the literature of biological pathways. The comparison of many members of an ensemble is difficult, tedious, and error-prone, which is aggravated by often just subtle differences. In this paper, we introduce Dynamic Volume Lines for the interactive visual analysis and comparison of sets of 3D volumes. Each volume is linearized along a Hilbert space-filling curve into a 1D Hilbert line plot, which depicts the intensities over the Hilbert indices. We present a nonlinear scaling of these 1D Hilbert line plots based on the intensity variations in the ensemble of 3D volumes, which enables a more effective use of the available screen space. The nonlinear scaling builds the basis for our interactive visualization techniques. An interactive histogram heatmap of the intensity frequencies serves as overview visualization. When zooming in, the frequencies are replaced by detailed 1D Hilbert line plots and optional functional boxplots. To focus on important regions of the volume ensemble, nonlinear scaling is incorporated into the plots. An interactive scaling widget depicts the local ensemble variations. Our brushing and linking interface reveals, for example, regions with a high ensemble variation by showing the affected voxels in a 3D spatial view. We show the applicability of our concepts using two case studies on ensembles of 3D volumes resulting from tomographic reconstruction. In the first case study, we evaluate an artificial specimen from simulated industrial 3D X-ray computed tomography (XCT). In the second case study, a real-world XCT foam specimen is investigated. Our results show that Dynamic Volume Lines can identify regions with high local intensity variations, allowing the user to draw conclusions, for example, about the choice of reconstruction parameters. Furthermore, it is possible to detect ring artifacts in reconstructions volumes. Ensembles of numerical simulations are used in a variety of applications, such as meteorology or computational solid mechanics, in order to quantify the uncertainty or possible error in a model or simulation. Deriving robust statistics and visualizing the variability of an ensemble is a challenging task and is usually accomplished through direct visualization of ensemble members or by providing aggregate representations such as an average or pointwise probabilities. In many cases, the interesting quantities in a simulation are not dense fields, but are sets of features that are often represented as thresholds on physical or derived quantities. In this paper, we introduce a generalization of boxplots, called contour boxplots, for visualization and exploration of ensembles of contours or level sets of functions. Conventional boxplots have been widely used as an exploratory or communicative tool for data analysis, and they typically show the median, mean, confidence intervals, and outliers of a population. The proposed contour boxplots are a generalization of functional boxplots, which build on the notion of data depth. Data depth approximates the extent to which a particular sample is centrally located within its density function. This produces a center-outward ordering that gives rise to the statistical quantities that are essential to boxplots. Here we present a generalization of functional data depth to contours and demonstrate methods for displaying the resulting boxplots for two-dimensional simulation data in weather forecasting and computational fluid dynamics.