Visual Analysis of protein‐ligand interactions

The analysis of protein‐ligand interactions is complex because of the many factors at play. Most current methods for visual analysis provide this information in the form of simple 2D plots, which, besides being quite space hungry, often encode a low number of different properties. In this paper we present a system for compact 2D visualization of molecular simulations. It purposely omits most spatial information and presents physical information associated to single molecular components and their pairwise interactions through a set of 2D InfoVis tools with coordinated views, suitable interaction, and focus+context techniques to analyze large amounts of data. The system provides a wide range of motifs for elements such as protein secondary structures or hydrogen bond networks, and a set of tools for their interactive inspection, both for a single simulation and for comparing two different simulations. As a result, the analysis of protein‐ligand interactions of Molecular Simulation trajectories is greatly facilitated.     

Design and Automated Generation of Japanese Picture Puzzles

We introduce the generalized nonogram, an extension of the well‐known nonogram or Japanese picture puzzle. It is not based on a regular square grid but on a subdivision (arrangement) with differently shaped cells, bounded by straight lines or curves. To generate a good, clear puzzle from a filled line drawing, the arrangement that is formed for the puzzle must meet a number of criteria. Some of these relate to the puzzle and some to the geometry. We give an overview of these criteria and show that a puzzle can be generated by an optimization method like simulated annealing. Experimentally, we analyze the convergence of the method and the remaining penalty score on several input pictures along with various other design options.     

Visualizing for the Non‐Visual: Enabling the Visually Impaired to Use Visualization

The majority of visualizations on the web are still stored as raster images, making them inaccessible to visually impaired users. We propose a deep‐neural‐network‐based approach that automatically recognizes key elements in a visualization, including a visualization type, graphical elements, labels, legends, and most importantly, the original data conveyed in the visualization. We leverage such extracted information to provide visually impaired people with the reading of the extracted information. Based on interviews with visually impaired users, we built a Google Chrome extension designed to work with screen reader software to automatically decode charts on a webpage using our pipeline. We compared the performance of the back‐end algorithm with existing methods and evaluated the utility using qualitative feedback from visually impaired users.     

V‐Awake: A Visual Analytics Approach for Correcting Sleep Predictions from Deep Learning Models

The usage of deep learning models for tagging input data has increased over the past years because of their accuracy and high‐performance. A successful application is to score sleep stages. In this scenario, models are trained to predict the sleep stages of individuals. Although their predictive accuracy is high, there are still mis classifications that prevent doctors from properly diagnosing sleep‐related disorders. This paper presents a system that allows users to explore the output of deep learning models in a real‐life scenario to spot and analyze faulty predictions. These can be corrected by users to generate a sequence of sleep stages to be examined by doctors. Our approach addresses a real‐life scenario with absence of ground truth. It differs from others in that our goal is not to improve the model itself, but to correct the predictions it provides. We demonstrate that our approach is effective in identifying faulty predictions and helping users to fix them in the proposed use case.     

Visualization Support for Developing a Matrix Calculus Algorithm: A Case Study

The development of custom interactive visualization tools for specific domains and applications has been made much simpler recently by a surge of visualization tools, libraries and frameworks. Most of these tools are developed for classical data science applications, where a user is supported in analyzing measured or simulated data. But recently, there has also been an increasing interest in visual support for understanding machine learning algorithms and frameworks, especially for deep learning. Many, if not most, of the visualization support for (deep) learning addresses the developer of the learning system and not the end user (data scientist). Here we show on a specific example, namely the development of a matrix calculus algorithm, that supporting visualizations can also greatly benefit the development of algorithms in classical domains like in our case computer algebra. The idea is similar to visually supporting the understanding of learning algorithms, namely provide the developer with an interactive, visual tool that provides insights into the workings and, importantly, also into the failures of the algorithm under development. Developing visualization support for matrix calculus development went similar as the development of more traditional visual support systems for data analysts. First, we had to acquaint ourselves with the problem, its language and challenges by talking to the core developer of the matrix calculus algorithm. Once we understood the challenge, it was fairly easy to develop visual support that streamlined the development of the matrix calculus algorithm significantly.     

Efficient Optimal Overlap Removal: Algorithms and Experiments

Motivated by visualizing spatial data using proportional symbols, we study the following problem: given a set of overlapping squares of varying sizes, minimally displace the squares as to remove the overlap while maintaining the orthogonal order on their centers. Though this problem is NP‐hard, we show that rotating the squares by 45 degrees into diamonds allows for a linear or convex quadratic program. It is thus efficiently solvable even for relatively large instances. This positive result and the flexibility offered by constraint programming allow us to study various trade‐offs for overlap removal. Specifically, we model and evaluate through computational experiments the relations between displacement, scale and order constraints for static data, and between displacement and temporal coherence for time‐varying data. Finally, we also explore the generalization of our methodology to other shapes.     

DimSUM: Dimension and Scale Unifying Map for Visual Abstraction of DNA Origami Structures

We present a novel visualization concept for DNA origami structures that integrates a multitude of representations into a Dimension and Scale Unifying Map (DimSUM). This novel abstraction map provides means to analyze, smoothly transition between, and interact with many visual representations of the DNA origami structures in an effective way that was not possible before. DNA origami structures are nanoscale objects, which are challenging to model in silico. In our holistic approach we seamlessly combine three‐dimensional realistic shape models, two‐dimensional diagrammatic representations, and ordered alignments in one‐dimensional arrangements, with semantic transitions across many scales. To navigate through this large, two‐dimensional abstraction map we highlight locations that users frequently visit for certain tasks and datasets. Particularly interesting viewpoints can be explicitly saved to optimize the workflow. We have developed DimSUM together with domain scientists specialized in DNA nanotechnology. In the paper we discuss our design decisions for both the visualization and the interaction techniques. We demonstrate two practical use cases in which our approach increases the specialists’ understanding and improves their effectiveness in the analysis. Finally, we discuss the implications of our concept for the use of controlled abstraction in visualization in general.     

netflower: Dynamic Network Visualization for Data Journalists

Journalists need visual interfaces that cater to the exploratory nature of their investigative activities. In this paper, we report on a four‐year design study with data journalists. The main result is netflower, a visual exploration tool that supports journalists in investigating quantitative flows in dynamic network data for story‐finding. The visual metaphor is based on Sankey diagrams and has been extended to make it capable of processing large amounts of input data as well as network change over time. We followed a structured, iterative design process including requirement analysis and multiple design and prototyping iterations in close cooperation with journalists. To validate our concept and prototype, a workshop series and two diary studies were conducted with journalists. Our findings indicate that the prototype can be picked up quickly by journalists and valuable insights can be achieved in a few hours. The prototype can be accessed at: http://netflower.fhstp.ac.at/     

An Exploratory User Study of Visual Causality Analysis

Interactive visualization tools are being used by an increasing number of members of the general public; however, little is known about how, and how well, people use visualizations to infer causality. Adapted from the mediation causal model, we designed an analytic framework to systematically evaluate human performance, strategies, and pitfalls in a visual causal reasoning task. We recruited 24 participants and asked them to identify the mediators in a fictitious dataset using bar charts and scatter plots within our visualization interface. The results showed that the accuracy of their responses as to whether a variable is a mediator significantly decreased when a confounding variable directly influenced the variable being analyzed. Further analysis demonstrated how individual visualization exploration strategies and interfaces might influence reasoning performance. We also identified common strategies and pitfalls in their causal reasoning processes. Design implications for how future visual analytics tools can be designed to better support causal inference are discussed.     

Bladder Runner: Visual Analytics for the Exploration of RT‐Induced Bladder Toxicity in a Cohort Study

We present the Bladder Runner, a novel tool to enable detailed visual exploration and analysis of the impact of bladder shape variation on the accuracy of dose delivery, during the course of prostate cancer radiotherapy (RT). Our tool enables the investigation of individual patients and cohorts through the entire treatment process, and it can give indications of RT‐induced complications for the patient. In prostate cancer RT treatment, despite the design of an initial plan prior to dose administration, bladder toxicity remains very common. The main reason is that the dose is delivered in multiple fractions over a period of weeks, during which, the anatomical variation of the bladder – due to differences in urinary filling – causes deviations between planned and delivered doses. Clinical researchers want to correlate bladder shape variations to dose deviations and toxicity risk through cohort studies, to understand which specific bladder shape characteristics are more prone to side effects. This is currently done with Dose‐Volume Histograms (DVHs), which provide limited, qualitative insight. The effect of bladder variation on dose delivery and the resulting toxicity cannot be currently examined with the DVHs. To address this need, we designed and implemented the Bladder Runner, which incorporates visualization strategies in a highly interactive environment with multiple linked views. Individual patients can be explored and analyzed through the entire treatment period, while inter‐patient and temporal exploration, analysis and comparison are also supported. We demonstrate the applicability of our presented tool with a usage scenario, employing a dataset of 29 patients followed through the course of the treatment, across 13 time points. We conducted an evaluation with three clinical researchers working on the investigation of RT‐induced bladder toxicity. All participants agreed that Bladder Runner provides better understanding and new opportunities for the exploration and analysis of the involved cohort data.     

InsideInsights: Integrating Data‐Driven Reporting in Collaborative Visual Analytics

Analyzing complex data is a non‐linear process that alternates between identifying discrete facts and developing overall assessments and conclusions. In addition, data analysis rarely occurs in solitude; multiple collaborators can be engaged in the same analysis, or intermediate results can be reported to stakeholders. However, current data‐driven communication tools are detached from the analysis process and promote linear stories that forego the hierarchical and branching nature of data analysis, which leads to either too much or too little detail in the final report. We propose a conceptual design for integrated data‐driven reporting that allows for iterative structuring of insights into hierarchies linked to analytic provenance and chosen analysis views. The hierarchies become dynamic and interactive reports where collaborators can review and modify the analysis at a desired level of detail. Our web‐based Inside Insights system provides interaction techniques to annotate states of analytic components, structure annotations, and link them to appropriate presentation views. We demonstrate the generality and usefulness of our system with two use cases and a qualitative expert review.     

Visual Analysis of Charge Flow Networks for Complex Morphologies

In the field of organic electronics, understanding complex material morphologies and their role in efficient charge transport in solar cells is extremely important. Related processes are studied using the Ising model and Kinetic Monte Carlo simulations resulting in large ensembles of stochastic trajectories. Naive visualization of these trajectories, individually or as a whole, does not lead to new knowledge discovery through exploration. In this paper, we present novel visualization and exploration methods to analyze this complex dynamic data, which provide succinct and meaningful abstractions leading to scientific insights. We propose a morphology abstraction yielding a network composed of material pockets and the interfaces, which serves as backbone for the visualization of the charge diffusion. The trajectory network is created using a novel way of implicitly attracting the trajectories to the skeleton of the morphology relying on a relaxation process. Each individual trajectory is then represented as a connected sequence of nodes in the skeleton. The final network summarizes all of these sequences in a single aggregated network. We apply our method to three different morphologies and demonstrate its suitability for exploring this kind of data.     

Interactive Volumetric Visual Analysis of Glycogen‐derived Energy Absorption in Nanometric Brain Structures

Digital acquisition and processing techniques are changing the way neuroscience investigation is carried out. Emerging applications range from statistical analysis on image stacks to complex connectomics visual analysis tools targeted to develop and test hypotheses of brain development and activity. In this work, we focus on neuroenergetics, a field where neuroscientists analyze nanoscale brain morphology and relate energy consumption to glucose storage in form of glycogen granules. In order to facilitate the understanding of neuroenergetic mechanisms, we propose a novel customized pipeline for the visual analysis of nanometric‐level reconstructions based on electron microscopy image data. Our framework supports analysis tasks by combining i) a scalable volume visualization architecture able to selectively render image stacks and corresponding labelled data, ii) a method for highlighting distance‐based energy absorption probabilities in form of glow maps, and iii) a hybrid connectivitybased and absorption‐based interactive layout representation able to support queries for selective analysis of areas of interest and potential activity within the segmented datasets. This working pipeline is currently used in a variety of studies in the neuroenergetics domain. Here, we discuss a test case in which the framework was successfully used by domain scientists for the analysis of aging effects on glycogen metabolism, extracting knowledge from a series of nanoscale brain stacks of rodents somatosensory cortex.     

The Dependent Vectors Operator

In this paper, we generalize the parallel vectors operator due to Peikert and Roth to arbitrary dimension, i.e., to four‐dimensional fields and beyond. Whereas the original operator tested for parallelism of two (derived) 2D or 3D vector fields, we reformulate the concept in terms of linear dependency of sets of vector fields, and propose a generic technique to extract and filter the solution manifolds. We exemplify our approach for vortex cores, bifurcations, and ridges as well as valleys in higher dimensions.     

Visualization of 4D Vector Field Topology

In this paper, we present an approach to the topological analysis of four‐dimensional vector fields. In analogy to traditional 2D and 3D vector field topology, we provide a classification and visual representation of critical points, together with a technique for extracting their invariant manifolds. For effective exploration of the resulting four‐dimensional structures, we present a 4D camera that provides concise representation by exploiting projection degeneracies, and a 4D clipping approach that avoids self‐intersection in the 3D projection. We exemplify the properties and the utility of our approach using specific synthetic cases.     

Visualization of Equivalence in 2D Bivariate Fields

In this paper, we show how the equivalence property leads to the novel concept of equivalent regions in mappings from ?ⁿ to ?ⁿ. We present a technique for obtaining these regions both in the domain and the codomain of such a mapping, and determine their correspondence. This enables effective investigation of variation equivalence within mappings, and between mappings in terms of comparative visualization. We implement our approach for n = 2, and demonstrate its utility using different examples.     

A stable graph layout algorithm for processes

Process mining enables organizations to analyze data about their (business) processes. Visualization is key to gaining insight into these processes and the associated data. Process visualization requires a high‐quality graph layout that intuitively represents the semantics of the process. Process analysis additionally requires interactive filtering to explore the process data and process graph. The ideal process visualization therefore provides a high‐quality, intuitive layout and preserves the mental map of the user during the visual exploration. The current industry standard used for process visualization does not satisfy either of these requirements. In this paper, we propose a novel layout algorithm for processes based on the Sugiyama framework. Our approach consists of novel ranking and order constraint algorithms and a novel crossing minimization algorithm. These algorithms make use of the process data to compute stable, high‐quality layouts. In addition, we use phased animation to further improve mental map preservation. Quantitative and qualitative evaluations show that our approach computes layouts of higher quality and preserves the mental map better than the industry standard. Additionally, our approach is substantially faster, especially for graphs with more than 250 edges.     

SetCoLa: High‐Level Constraints for Graph Layout

Constraints enable flexible graph layout by combining the ease of automatic layout with customizations for a particular domain. However, constraint‐based layout often requires many individual constraints defined over specific nodes and node pairs. In addition to the effort of writing and maintaining a large number of similar constraints, such constraints are specific to the particular graph and thus cannot generalize to other graphs in the same domain. To facilitate the specification of customized and generalizable constraint layouts, we contribute SetCoLa: a domain‐specific language for specifying high‐level constraints relative to properties of the backing data. Users identify node sets based on data or graph properties and apply high‐level constraints within each set. Applying constraints to node sets rather than individual nodes reduces specification effort and facilitates reapplication of customized layouts across distinct graphs. We demonstrate the conciseness, generalizability, and expressiveness of SetCoLa on a series of real‐world examples from ecological networks, biological systems, and social networks.     

SurgeryCuts: Embedding Additional Information in Maps without Occluding Features

Visualizing contextual information to a map often comes at the expense of overplotting issues. Especially for use cases with relevant map features in the immediate vicinity of an information to add, occlusion of the relevant map context should be avoided. We present SurgeryCuts, a map manipulation technique for the creation of additional canvas area for contextual visualizations on maps. SurgeryCuts is occlusion‐free and does not shift, zoom or alter the map viewport. Instead, relevant parts of the map can be cut apart. The affected area is controlledly distorted using a parameterizable warping function fading out the map distortion depending on the distance to the cut. We define extended metrics for our approach and compare to related approaches. As well, we demonstrate the applicability of our approach at the example of tangible use cases and a comparative user study.