In structural biology, validation and verification of new atomic models are crucial and necessary steps which limit the production of reliable molecular models for publications and databases. An atomic model is the result of meticulous modeling and matching and is evaluated using a variety of metrics that provide clues to improve and refine the model so it fits our understanding of molecules and physical constraints. In cryo electron microscopy (cryo-EM) the validation is also part of an iterative modeling process in which there is a need to judge the quality of the model during the creation phase. A shortcoming is that the process and results of the validation are rarely communicated using visual metaphors.

This work presents a visual framework for molecular validation. The framework was developed in close collaboration with domain experts in a participatory design process. Its core is a novel visual representation based on 2D heatmaps that shows all available validation metrics in a linear fashion, presenting a global overview of the atomic model and provide domain experts with interactive analysis tools. Additional information stemming from the underlying data, such as a variety of local quality measures, is used to guide the user's attention toward regions of higher relevance. Linked with the heatmap is a three-dimensional molecular visualization providing the spatial context of the structures and chosen metrics. Additional views of statistical properties of the structure are included in the visual framework. We demonstrate the utility of the framework and its visual guidance with examples from cryo-EM.

Dimensionality reduction (DR) plays a vital role in the visual analysis of high-dimensional data. One main aim of DR is to reveal hidden patterns that lie on intrinsic low-dimensional manifolds. However, DR often overlooks important patterns when the manifolds are distorted or masked by certain influential data attributes. This paper presents a feature learning framework, FEALM, designed to generate a set of optimized data projections for nonlinear DR in order to capture important patterns in the hidden manifolds. These projections produce maximally different nearest-neighbor graphs so that resultant DR outcomes are significantly different. To achieve such a capability, we design an optimization algorithm as well as introduce a new graph dissimilarity measure, named neighbor-shape dissimilarity. Additionally, we develop interactive visualizations to assist comparison of obtained DR results and interpretation of each DR result. We demonstrate FEALMs effectiveness through experiments and case studies using synthetic and real-world datasets.

We present Moliverse, an integration of the molecular visualization framework VIAMD into the astronomical visualization software OpenSpace, allowing us to bridge the two extreme ends of the scale spectrum to show, for example, the gas composition in a planets atmosphere or molecular structures in comet trails and can empower the creation of educational exhibitions. For that purpose we do not use a linear scale traversal but break the scale continuity and show molecular simulations as focus in the context of celestial bodies. We demonstrate the application of our concept in two storytelling scenarios and envision the application both for science presentations to lay audiences and for dedicated exploration, potentially also in a molecule-only environment.

Along with the increase of digitalization and automation, a new kind of working environment is emerging in the field of air traffic control. Instead of situating the control tower at the airport, it is now possible to remotely control the airport at any given location, i.e. in a remote tower center (RTC). However, by controlling the airport remotely, the situational awareness and sense of presence might be compromised. By using directional sound, a higher situational awareness could potentially be achieved while also offloading the visual perception which is heavily used in air traffic control. Suitable use cases for sonification in air traffic control were found through workshops with air traffic controllers. A sonification design named SonAir was developed based on the outcome of the workshops, and was integrated with an RTC simulator for evaluating to what degree SonAir could support air traffic controllers in their work. The results suggest that certain aspects of SonAir could be useful for air traffic controllers. A continuous sonification where the spatial positioning of aircraft were conveyed was experienced to be partially useful, but the intrusiveness of SonAir should be further considered to fit the air traffic controllers’ needs. An earcon that conveyed when an aircraft enters the airspace and from which direction was considered useful to support situational awareness.

In this perspective article we discuss a certain type of research on visualization for bioinformatics data, namely, methods targeting clinical use. We argue that in this subarea additional complex challenges come into play, particularly so in genomics. We here describe four such challenge areas, elicited from a domain characterization effort in clinical genomics. We also list opportunities for visualization research to address clinical challenges in genomics that were uncovered in the case study. The findings are shown to have parallels with experiences from the diagnostic imaging domain.

Operators in air traffic control facing time- and safety-critical situations call for efficient, reliable and robust real-time processing and interpretation of complex data. Automation support tools aid controllers in these processes to prevent separation losses between aircraft. Issues of current support tools include limited what-if and what-else probe functionalities in relation to vertical solutions. This work presents the design and evaluation of two visual analytics interfaces that promote contextual awareness and support what-if and what-else probes in the spatio-temporal domain aiming to improve information integration and support controllers in prioritising conflict resolution. Both interfaces visualize vertical solution spaces against a time-altitude graph. The main contributions of this paper are: (a) the presentation of two interfaces for supporting conflict solving; (b) the novel representation of how vertical information and aircraft rate of climb and descent affect conflicts and (c) an evaluation and comparison of the interfaces with a traditional air traffic control support system. The evaluation study was performed with domain experts to compare the effects of visualization concepts on operator engagement in processing solutions suggested by the tools. Results show that the visualizations support operators ability to understand and resolve conflicts. Based on the results, general design guidelines for time-critical domains are proposed.

Engaging mass audiences with crucial societal issues, such as cli-mate change, can be provided through interactive exhibits designed around the paradigm of exploranation. We present example inter-active installations in the newly founded Wadstr¨oms Exploranation Laboratory that explain various aspects of climate change while allowing public participants to explore the real scientific data. We describe how effects and causes of climate change can be communi-cated by two of the installations that allow for interactive opportuni-ties to explore the underlying data while gaining insight into climate change sources and effects. We close with implications for future work on exploranation as an emerging visualization pedagogy in public spaces.

In molecular analysis, Spatial Distribution Functions (SDF) are fundamental instruments in answering questions related to spatial occurrences and relations of atomic structures over time. Given a molecular trajectory, SDFs can, for example, reveal the occurrence of water in relation to particular structures and hence provide clues of hydrophobic and hydrophilic regions. For the computation of meaningful distribution functions, the definition of molecular reference structures is essential. Therefore we introduce the concept of an internal frame of reference (IFR) for labeled point sets that represent selected molecular structures, and we propose an algorithm for tracking the IFR over time and space using a variant of Kabschs algorithm. This approach lets us generate a consistent space for the aggregation of the SDF for molecular trajectories and molecular ensembles. We demonstrate the usefulness of the technique by applying it to temporal molecular trajectories as well as ensemble datasets. The examples include different docking scenarios with DNA, insulin, and aspirin.

Common reporting styles for statistical results in scientific articles, such as p-values and confidence intervals (CI), have been reported to be prone to dichotomous interpretations, especially with respect to the null hypothesis significance testing framework. For example when the p-value is small enough or the CIs of the mean effects of a studied drug and a placebo are not overlapping, scientists tend to claim significant differences while often disregarding the magnitudes and absolute differences in the effect sizes. This type of reasoning has been shown to be potentially harmful to science. Techniques relying on the visual estimation of the strength of evidence have been recommended to reduce such dichotomous interpretations but their effectiveness has also been challenged. We ran two experiments on researchers with expertise in statistical analysis to compare several alternative representations of confidence intervals and used Bayesian multilevel models to estimate the effects of the representation styles on differences in researchers subjective confidence in the results. We also asked the respondents opinions and preferences in representation styles. Our results suggest that adding visual information to classic CI representation can decrease the tendency towards dichotomous interpretations - measured as the cliff effect: the sudden drop in confidence around p-value 0.05 - compared with classic CI visualization and textual representation of the CI with p-values. All data and analyses are publicly available at https://github.com/helske/statvis.

We present an atmospheric model tailored for the interactive visualization of planetary surfaces. As the exploration of the solar system is progressing with increasingly accurate missions and instruments, the faithful visualization of planetary environments is gaining increasing interest in space research, mission planning, and science communication and education. Atmospheric effects are crucial in data analysis and to provide contextual information for planetary data. Our model correctly accounts for the non-linear path of the light inside the atmosphere (in Earths case), the light absorption effects by molecules and dust particles, such as the ozone layer and the Martian dust, and a wavelength-dependent phase function for Mie scattering. The mode focuses on interactivity, versatility, and customization, and a comprehensive set of interactive controls make it possible to adapt its appearance dynamically. We demonstrate our results using Earth and Mars as examples. However, it can be readily adapted for the exploration of other atmospheres found on, for example, of exoplanets. For Earths atmosphere, we visually compare our results with pictures taken from the International Space Station and against the CIE clear sky model. The Martian atmosphere is reproduced based on available scientific data, feedback from domain experts, and is compared to images taken by the Curiosity rover. The work presented here has been implemented in the OpenSpace system, which enables interactive parameter setting and real-time feedback visualization targeting presentations in a wide range of environments, from immersive dome theaters to virtual reality headsets.

While the usefulness of 3D visualizations has been shown for a range of clinical applications such as treatment planning it still had difficulties in being adopted in widespread clinical practice. This chapter describes how multi-touch surfaces with patient-specific data have contributed to breaking this barrier, paving the way for adoption into clinical practice and, at the same time, also found widespread use in educational settings and in communication of science to the general public. The key element identified for this adoption is the string of steps found in the full imaging chain, which will be described as an introduction to the topic in this chapter. Emphasis in the chapter is, however, visualization aspects, e.g., intuitive interaction with patient-specific data captured with the latest high speed and high-quality imaging modalities. A necessary starting point for this discussion is the foundations of and state-of-the-art in volumetric rendering, which form the basis for the underlying theory part of the chapter. The chapter presents two use cases. One case is focusing on the use of multi-touch in medical education and the other is focusing on the use of touch surfaces at public venues, such as science centers and museums. 

Recent technical developments and early clinical examples support that precision medicine has potential to provide novel diagnostic and therapeutic solutions for patients with complex diseases, who are not responding to existing therapies. Those solutions will require integration of genomic data with routine clinical, imaging, sensor, biobank and registry data. Moreover, user-friendly tools for informed decision support for both patients and clinicians will be needed. While this will entail huge technical, ethical, societal and regulatory challenges, it may contribute to transforming and improving health care towards becoming predictive, preventive, personalised and participatory (4P-medicine).

We survey the state of the art of spatial interfaces for 3D visualization. Interaction techniques are crucial to data visualization processes and the visualization research community has been calling for more research on interaction for years. Yet, research papers focusing on interaction techniques, in particular for 3D visualization purposes, are not always published in visualization venues, sometimes making it challenging to synthesize the latest interaction and visualization results. We therefore introduce a taxonomy of interaction technique for 3D visualization. The taxonomy is organized along two axes: the primary source of input on the one hand and the visualization task they support on the other hand. Surveying the state of the art allows us to highlight specific challenges and missed opportunities for research in 3D visualization. In particular, we call for additional research in: (1) controlling 3D visualization widgets to help scientists better understand their data, (2) 3D interaction techniques for dissemination, which are under-explored yet show great promise for helping museum and science centers in their mission to share recent knowledge, and (3) developing new measures that move beyond traditional time and errors metrics for evaluating visualizations that include spatial interaction.

We present a state-of-the-art report on visualization in astrophysics. We survey representative papers from both astrophysics and visualization and provide a taxonomy of existing approaches based on data analysis tasks. The approaches are classified based on five categories: data wrangling, data exploration, feature identification, object reconstruction, as well as education and outreach. Our unique contribution is to combine the diverse viewpoints from both astronomers and visualization experts to identify challenges and opportunities for visualization in astrophysics. The main goal is to provide a reference point to bring modern data analysis and visualization techniques to the rich datasets in astrophysics.

This paper presents an empirical study on the weights of neural networks, where we interpret each model as a point in a high-dimensional space – the neural weight space. To explore the complex structure of this space, we sample from a diverse selection of training variations (dataset, optimization procedure, architecture,etc.) of neural network classifiers, and train a large number of models to represent the weight space. Then, we use a machine learning approach for analyzing and extracting information from this space. Most centrally, we train a number of novel deep meta-classifiers withthe objective of classifying different properties of the training setup by identifying their footprints in the weight space. Thus, the meta-classifiers probe for patterns induced by hyper-parameters, so that we can quantify how much, where, and when these are encoded through the optimization process. This provides a novel and complementary view for explainable AI, and we show how meta-classifiers can reveal a great deal of information about the training setup and optimization, by only considering a small subset of randomly selected consecutive weights. To promote further research on the weight space, we release the neural weight space (NWS) dataset – a collection of 320K weightsnapshots from 16K individually trained deep neural networks.

We study with a two-dimensional particle-in-cell simulation the stability of a discontinuity or piston, which separates an electron–positron cloud from a cooler electron–proton plasma. Such a piston might be present in the relativistic jets of accreting black holes separating the jet material from the surrounding ambient plasma and when pair clouds form during an x-ray flare and expand into the plasma of the accretion disk corona. We inject a pair plasma at a simulation boundary with a mildly relativistic temperature and mean speed. It flows across a spatially uniform electron–proton plasma, which is permeated by a background magnetic field. The magnetic field is aligned with one simulation direction and oriented orthogonally to the mean velocity vector of the pair cloud. The expanding pair cloud expels the magnetic field and piles it up at its front. It is amplified to a value large enough to trap ambient electrons. The current of the trapped electrons, which is carried with the expanding cloud front, drives an electric field that accelerates protons. A solitary wave grows and changes into a piston after it saturated. Our simulations show that this piston undergoes a collisionless instability similar to a Rayleigh–Taylor instability. The undular mode grows and we observe fingers in the proton density distribution. The effect of the instability is to deform the piston but it cannot destroy it.

Air traffic control is a safety critical high-risk environment where operators need to analyse and interpret traffic dynamics of spatio-temporal data in real-time. To support the air traffic controller in safely separating traffic, earlier research has applied real-time visualisation techniques that explore the constraints and solution spaces of separation problems. Traditionally, situation displays for conflict detection and resolution have used visualisations that convey information about the relative horizontal position between aircraft. Although vertical solutions for solving conflicts are common, and often a preferred among controllers, visualisations typically provide limited information about the vertical relationship between aircraft. This paper presents a design study of an interactive conflict detection and resolution support tool and explores techniques for real-time visualisation of spatio-temporal data. The design evolution has incorporated several activities, including an initial work domain analysis, iterative rounds of programming, design, and evaluations with a domain expert, and an evaluation with eight active controllers. The heading-time-altitude visualisation system is developed based on formulating and solving aircraft movements in a relative coordinate system. A polar-graph visualisation technique is used to construct a view of conflicting aircraft vertical solution spaces in the temporal domain. Using composite glyphs, the final heading-time-altitude visualisation provides a graphical representation of both horizontal and vertical solution spaces for the traffic situation.

Frequency distributions (FD) are an important instrument when analyzing and investigating scientific data. In volumetric visualization, for example, frequency distributions visualized as histograms, often assist the user in the process of designing transfer function (TF) primitives. Yet a single point in the distribution can correspond to multiple features in the data, particularly in low-dimensional TFs that dominate time-critical domains such as health care. In this paper, we propose contributions to the area of medical volume data exploration, in particular Computed Tomography (CT) data, based on the decomposition of local frequency distributions (LFD). By considering the local neighborhood utilizing LFDs we can incorporate a measure for neighborhood similarity to differentiate features thereby enhancing the classification abilities of existing methods. This also allows us to link the attribute space of the histogram with the spatial properties of the data to improve the user experience and simplify the exploration step. We propose three approaches for data exploration which we illustrate with several visualization cases highlighting distinct features that are not identifiable when considering only the global frequency distribution. We demonstrate the power of the method on selected datasets.

The complexity of todays visualization applications demands specific visualization systems tailored for the development of these applications. Frequently, such systems utilize levels of abstraction to improve the application development process, for insta

Human knowledge about the cosmos is rapidly increasing as instruments and simulations are generating new data supporting the formation of theory and understanding of the vastness and complexity of the universe. OpenSpace is a software system that takes on the mission of providing an integrated view of all these sources of data and supports interactive exploration of the known universe from the millimeter scale showing instruments on spacecrafts to billions of light years when visualizing the early universe. The ambition is to support research in astronomy and space exploration, science communication at museums and in planetariums as well as bringing exploratory astrographics to the class room. There is a multitude of challenges that need to be met in reaching this goal such as the data variety, multiple spatio-temporal scales, collaboration capabilities, etc. Furthermore, the system has to be flexible and modular to enable rapid prototyping and inclusion of new research results or space mission data and thereby shorten the time from discovery to dissemination. To support the different use cases the system has to be hardware agnostic and support a range of platforms and interaction paradigms. In this paper we describe how OpenSpace meets these challenges in an open source effort that is paving the path for the next generation of interactive astrographics.

While volume rendering for scalar fields has been advanced into a powerful visualisation method, similar volumetric representations for tensor fields are still rare. The complexity of the data challenges not only the rendering but also the design of the transfer function. In this paper we propose an interface using glyph widgets to design a transfer function for the rendering of tensor data sets. Thereby the transfer function (TF) controls a volume rendering which represents sought after tensor-features and a texture that conveys directional information. The basis of the design interface is a two-dimensional projection of the attribute space. Characteristic representatives in the form of glyphs support an intuitive navigation through the attribute space. We provide three different options to select the representatives: automatic selection based on attribute space clustering, uniform sampling of the attribute space, or manually selected representatives. In contrast to glyphs placed into the 3D volume, we use glyphs with complex geometry as widgets to control the shape and extent of the representatives. In the final rendering the glyphs with their assigned colors play a similar role as a legend in an atlas like representation. The method provides an overview of the tensor field in the 3D volume at the same time as it allows the user to explore the tensor field in an attribute space. We demonstrate the flexibility of our approach on tensor fields for selected data sets with very different characteristics.

We present an analysis of the impact of hyper-parameters for an ensemble of neural networks using tailored visualization techniques to understand the complicated relationship between hyper-parameters and model performance. The high-dimensional error surface spanned by the wide range of hyper-parameters used to specify and optimize neural networks is difficult to characterize - it is non-convex and discontinuous, and there could be complex local dependencies between hyper-parameters. To explore these dependencies, we make use of a large number of sampled relations between hyper-parameters and end performance, retrieved from thousands of individually trained convolutional neural network classifiers. We use a structured selection of visualization techniques to analyze the impact of different combinations of hyper-parameters. The results reveal how complicated dependencies between hyper-parameters influence the end performance, demonstrating how the complete picture painted by considering a large number of trainings simultaneously can aid in understanding the impact of hyper-parameter combinations.

The articles in this special section focus on scientific visualization and information technology. Visual communication can provide a method to make information known or understandable to the general public. Visual communication in public spaces, such as museums, science centers, and mainstream media, is gaining momentum driven by the success of interactive visualization in exploration of scientific data. We are now seeing different installations and specific tools to convey knowledge through interactive and exploratory visual communication in a wide variety of settings. For this Special Issue, we solicited papers describing work based on visualization in public spaces from both a technology and methodology perspective.

We present an application, and its development process, for interactive visual analysis of brain imaging data and clinical measurements. The application targets neuroscientists interested in understanding the correlations between active brain regions and physiological or psychological factors. The application has been developed in a participatory design process and has subsequently been released as the free software VisualNeuro. From initial observations of the neuroscientists workflow, we concluded that while existing tools provide powerful analysis options, they lack effective interactive exploration requiring the use of many tools side by side. Consequently, our application has been designed to simplify the workflow combining statistical analysis with interactive visual exploration. The resulting environment comprises parallel coordinates for effective overview and selection, Welchs t-test to filter out brain regions with statistically significant differences and multiple visualizations for comparison between brain regions and clinical parameters. These exploration concepts enable neuroscientists to interactively explore the complex bidirectional interplay between clinical and brain measurements and easily compare different patient groups. A qualitative user study has been performed with three neuroscientists from different domains. The study shows that the developed environment supports simultaneous analysis of more parameters, provides rapid pathways to insights and is an effective tool for hypothesis formation.

We present an interactive visual environment for linked analysis of brain imaging and clinical measurements. The environment is developed in an iterative participatory design process involving neuroscientists investigating the causes of brain-related complex diseases. The hypotheses formation process about correlations between active brain regions and physiological or psychological factors in studies with hundreds of subjects is a central part of the investigation. Observing the reasoning patterns during hypotheses formation, we concluded that while existing tools provide powerful analysis options, they lack effective interactive exploration, thus limiting the scientific scope and preventing extraction of knowledge from available data.Based on these observations, we designed methods that support neuroscientists by integrating their existing statistical analysis of multivariate subject data with interactive visual explorationto enable them to better understand differences between patient groups and the complex bidirectional interplay between clinical measurement and the brain. These exploration concepts enable neuroscientists, for the first time during their investigations, to interactively move between and reason about questions such as ‘which clinical measurements are correlated with a specific brain region?’ or ‘are there differences in brain activity between depressed young and old subjects?’. The environment uses parallel coordinates for effective overview and selection of subject groups, Welch's t-test to filter out brain regions with statistically significant differences, and multiple visualizations of Pearson correlations between brain regions and clinical parameters to facilitate correlation analysis. A qualitative user study was performed with three neuroscientists from different domains. The study shows that the developed environment supports simultaneous analysis of more parameters, provides rapid pathways to insights, and is an effective support tool for hypothesis formation.

We present a visualization application that enables effective interactive visual analysis of large-scale 3D histopathology, that is, high-resolution 3D microscopy data of human tissue. Clinical work flows and research based on pathology have, until now, largely been dominated by 2D imaging. As we will show in the paper, studying volumetric histology data will open up novel and useful opportunities for both research and clinical practice. Our starting point is the current lack of appropriate visualization tools in histopathology, which has been a limiting factor in the uptake of digital pathology. Visualization of 3D histology data does pose difficult challenges in several aspects. The full-color datasets are dense and large in scale, on the order of 100,000 x 100,000 x 100 voxels. This entails serious demands on both rendering performance and user experience design. Despite this, our developed application supports interactive study of 3D histology datasets at native resolution. Our application is based on tailoring and tuning of existing methods, system integration work, as well as a careful study of domain specific demands emanating from a close participatory design process with domain experts as team members. Results from a user evaluation employing the tool demonstrate a strong agreement among the 14 participating pathologists that 3D histopathology will be a valuable and enabling tool for their work.

Selecting components and observing changes ofproperties and configurations over time is an important step in the analysis of molecular dynamics (MD) data. In this paper, we present a selection tool combining text-based queries with spatial selection and filtering. Morphological operations facilitate refinement of the selection by growth operators, e.g. across covalent bonds. The combination of different selection paradigms enables flexible and intuitive analysis on different levels of detail and visual depiction of molecular events. Immediate visual feedback during interactions ensures a smooth exploration of the data. We demonstrate the utility of our selection framework by analyzing temporal changes in the secondary structure of poly-alanineand the binding ofaspirin to phospholipase A2.

Aims. We study the effect a guiding magnetic field has on the formation and structure of a pair jet that propagates through a collisionless electron–proton plasma at rest.

Methods. We model with a particle-in-cell (PIC) simulation a pair cloud with a temperature of 400 keV and a mean speed of 0.9c (c - light speed). Pair particles are continuously injected at the boundary. The cloud propagates through a spatially uniform, magnetized, and cool ambient electron–proton plasma at rest. The mean velocity vector of the pair cloud is aligned with the uniform background magnetic field. The pair cloud has a lateral extent of a few ion skin depths.

Results. A jet forms in time. Its outer cocoon consists of jet-accelerated ambient plasma and is separated from the inner cocoon by an electromagnetic piston with a thickness that is comparable to the local thermal gyroradius of jet particles. The inner cocoon consists of pair plasma, which lost its directed flow energy while it swept out the background magnetic field and compressed it into the electromagnetic piston. A beam of electrons and positrons moves along the jet spine at its initial speed. Its electrons are slowed down and some positrons are accelerated as they cross the head of the jet. The latter escape upstream along the magnetic field, which yields an excess of megaelectronvolt positrons ahead of the jet. A filamentation instability between positrons and protons accelerates some of the protons, which were located behind the electromagnetic piston at the time it formed, to megaelectronvolt energies.

Conclusions. A microscopic pair jet in collisionless plasma has a structure that is similar to that predicted by a hydrodynamic model of relativistic astrophysical pair jets. It is a source of megaelectronvolt positrons. An electromagnetic piston acts as the contact discontinuity between the inner and outer cocoons. It would form on subsecond timescales in a plasma with a density that is comparable to that of the interstellar medium in the rest frame of the latter. A supercritical fast magnetosonic shock will form between the pristine ambient plasma and the jet-accelerated plasma on a timescale that exceeds our simulation time by an order of magnitude.

We present the results from a particle-in-cell (PIC) simulation that models the interaction between a spatially localized electron-positron cloud and an electron-ion plasma. The latter is permeated by a magnetic field that is initially spatially uniform and aligned with the mean velocity vector of the pair cloud. The pair cloud expels the magnetic field and piles it up into an electromagnetic piston. Its electromagnetic field is strong enough to separate the pair cloud from the ambient plasma in the direction that is perpendicular to the cloud propagation direction. The piston propagates away from the spine of the injected pair cloud and it accelerates the protons to a high nonrelativistic speed. The accelerated protons form an outer cocoon that will eventually become separated from the unperturbed ambient plasma by a fast magnetosonic shock. No electromagnetic piston forms at the front of the cloud and a shock is mediated here by the filamentation instability. The final plasma distribution resembles that of a hydrodynamic jet. Collisionless plasma jets may form in the coronal plasma of accreting black holes and the interaction between the strong magnetic field of the piston and the hot pair cloud may contribute to radio emissions by such objects.

A very stable binding site for the interaction between a pentameric oligothiophene and an amyloid-(1-42) fibril has been identified by means of non-biased molecular dynamics simulations. In this site, the probe is locked in an all-trans conformation with a Coulombic binding energy of 1200 kJ mol(-1) due to the interactions between the anionic carboxyl groups of the probe and the cationic epsilon-amino groups in the lysine side chain. Upon binding, the conformationally restricted probes show a pronounced increase in molecular planarity. This is in line with the observed changes in luminescence properties that serve as the foundation for their use as biomarkers.

Science communication is facing a paradigm shift, based on the convergence of exploratory and explanatory visualization. In this article, we coin the term exploranation to denote the way in which visualization methods from scientific exploration can be used to communicate results and how methods in explanatory visualization can enrich exploration.

Results of planetary mapping are often shared openly for use in scientific research and mission planning. In its raw format, however, the data is not accessible to non-experts due to the difficulty in grasping the context and the intricate acquisition process. We present work on tailoring and integration of multiple data processing and visualization methods to interactively contextualize geospatial surface data of celestial bodies for use in science communication. As our approach handles dynamic data sources, streamed from online repositories, we are significantly shortening the time between discovery and dissemination of data and results. We describe the image acquisition pipeline, the pre-processing steps to derive a 2.5D terrain, and a chunked level-of-detail, out-of-core rendering approach to enable interactive exploration of global maps and high-resolution digital terrain models. The results are demonstrated for three different celestial bodies. The first case addresses high-resolution map data on the surface of Mars. A second case is showing dynamic processes. such as concurrent weather conditions on Earth that require temporal datasets. As a final example we use data from the New Horizons spacecraft which acquired images during a single flyby of Pluto. We visualize the acquisition process as well as the resulting surface data. Our work has been implemented in the OpenSpace software [8], which enables interactive presentations in a range of environments such as immersive dome theaters. interactive touch tables. and virtual reality headsets.

This viewpoint presents OpenSpace, an open-source astrovisualization software project designed to bridge the gap between scientific discoveries and their public dissemination. A wealth of data exists for space missions from NASA and other sources. OpenSpace brings together this data and combines it in a range of immersive settings. Through non-linear storytelling and guided exploration, interactive immersive experiences help the public to engage with advanced space mission data and models, and thus be better informed and educated about NASA missions, the solar system and outer space. We demonstrate this capability by exploring the OSIRIS-Rex mission.

This article presents the development of open-source software called OpenSpace that bridges the gap between scientific discoveries and public dissemination and thus paves the way for the next generation of science communication and data exploration. The article describes how the platform enables interactive presentations of dynamic and time-varying processes by domain experts to the general public. The concepts are demonstrated through four cases: Image acquisitions of the New Horizons and Rosetta spacecraft, the dissemination of space weather phenomena, and the display of high-resolution planetary images. Each case has been presented at public events with great success. These cases highlight the details of data acquisition, rather than presenting the final results, showing the audience the value of supporting the efforts of the scientific discovery.

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We present a visual exploration environment tailored for large-scale spatio-temporal molecular dynamics simulation data. The environment is referred to as VIA-MD (visual interactive analysis of molecular dynamics) and has been developed in a participatory design process with domain experts on molecular dynamics simulations of complex molecular systems. A key feature of our approach is the support for linked interactive 3D exploration of geometry and statistical analysis using dynamic temporal windowing and animation. Based on semantic level descriptions and hierarchical aggregation of molecular properties we enable interactive filtering, which enables the user to effectively find spatial, temporal and statistical patterns. The VIA-MD environment provides an unprecedented tool for analysis of complex microscopic interactions hidden in large data volumes. We demonstrate the utility of the VIA-MD environment with four use cases. The first two deal with simulation of amyloid plaque associated with development of Alzheimer's, and we study an aqueous solution of 100 probes and an amyloid fibril. The identification of interaction "hotspots" is achieved with the use of combined filter parameters connected with probe molecular planarity and probe-fibril interaction energetics. The third and fourth examples show the wide applicability of the environment by applying it to analysis of molecular properties in material design.

Application-oriented papers provide an important way to invigorate and cross-pollinate the visualization field, but the exact criteria for judging an application paper's merit remain an open question. This article builds on a panel at the 2016 IEEE Visualization Conference entitled "Application Papers: What Are They, and How Should They Be Evaluated?" that sought to gain a better understanding of prevalent views in the visualization community. This article surveys current trends that favor application papers, reviews the benefits and contributions of this paper type, and discusses their assessment in the review process. It concludes with recommendations to ensure that the visualization community is more inclusive to application papers.

We present a method for interactive global illumination of both static and time-varying volumetric data based on reduction of the overhead associated with re-computation of photon maps. Our method uses the identification of photon traces invariant to changes of visual parameters such as the transfer function (TF), or data changes between time-steps in a 4D volume. This lets us operate on a variant subset of the entire photon distribution. The amount of computation required in the two stages of the photon mapping process, namely tracing and gathering, can thus be reduced to the subset that are affected by a data or visual parameter change. We rely on two different types of information from the original data to identify the regions that have changed. A low resolution uniform grid containing the minimum and maximum data values of the original data is derived for each time step. Similarly, for two consecutive time-steps, a low resolution grid containing the difference between the overlapping data is used. We show that this compact metadata can be combined with the transfer function to identify the regions that have changed. Each photon traverses the low-resolution grid to identify if it can be directly transferred to the next photon distribution state or if it needs to be recomputed. An efficient representation of the photon distribution is presented leading to an order of magnitude improved performance of the raycasting step. The utility of the method is demonstrated in several examples that show visual fidelity, as well as performance. The examples show that visual quality can be retained when the fraction of retraced photons is as low as 40%-50%.

In this work, we address the challenge of seamlessly visualizing astronomical data exhibiting huge scale differences in distance, size, and resolution. One of the difficulties is accurate, fast, and dynamic positioning and navigation to enable scaling over orders of magnitude, far beyond the precision of floating point arithmetic. To this end we propose a method that utilizes a dynamically assigned frame of reference to provide the highest possible numerical precision for all salient objects in a scene graph. This makes it possible to smoothly navigate and interactively render, for example, surface structures on Mars and the Milky Way simultaneously. Our work is based on an analysis of tracking and quantification of the propagation of precision errors through the computer graphics pipeline using interval arithmetic. Furthermore, we identify sources of precision degradation, leading to incorrect object positions in screen-space and z-fighting. Our proposed method operates without near and far planes while maintaining high depth precision through the use of floating point depth buffers. By providing interoperability with order-independent transparency algorithms, direct volume rendering, and stereoscopy, our approach is well suited for scientific visualization. We provide the mathematical background, a thorough description of the method, and a reference implementation.

The expansion of a dense plasma into a dilute plasma across an initially uniform perpendicular magnetic field is followed with a one-dimensional particle-in-cell simulation over magnetohydrodynamics time scales. The dense plasma expands in the form of a fast rarefaction wave. The accelerated dilute plasma becomes separated from the dense plasma by a tangential discontinuity at its back. A fast magnetosonic shock with the Mach number 1.5 forms at its front. Our simulation demonstrates how wave dispersion widens the shock transition layer into a train of nonlinear fast magnetosonic waves.

In this work we present an interactive and immersive solution for scientific data exploration which target visitors to museums and science centers, where the visitors themselves can conduct self-guided tours of scientific data, such as 3D scans of objects with cultural, historical or archaeological importance. The solution consist of a interactive multi-touch table with intuitive user interfaces, combined with head-mounted display and optional wireless controller. A visitor can explore the scientific data, but also a virtually created environment of the historical object(s), where found and acquired, which may be impossible for the visitor to visit and explore in real life. Visitors can work together to explore the data in close detail as well as guide other visitors in an explanatory manor. This interactive learning experience is designed to be versatile and suitable for visitors of various ages or with disabilities, by combining numerous views of the data as well as numerous interaction techniques to explore the data. Our approach and realization was created for the use case of an exploration application with reconstructed data of a sunken 16th century ship, which physically still lies on the seabed. Our motivation to create interactive stories along with as useful explanatory tool for domain experts lead us to this multi-purpose approach.

OpenSpace (2017; Bock et al. 2017)is an open source interactive data visualization software designed to visualize the entire known universe and portray our ongoing efforts to investigate the cosmos (Bladin, Karl and Axelsson, Emil and Broberg, Erik and Emmart, Carter and Ljung, Patric and Bock, Alexander and Ynnerman, Anders 2017; Bock, Pembroke, et al. 2015). Bringing the latest techniques from data visualization research to the general public and scientists (Bock, Marcinkowski, et al. 2015), OpenSpace supports interactive presentation of dynamic data from observations, simulations, and space mission planning and operations over a large span of sizes (Axelsson, Emil and Costa, Jonathas and Silva, Cláudio T. and Emmart, Carter and Bock, Alexander and Ynnerman, Anders 2017). The software supports multiple operating systems with an extensible architecture powering high resolution tiled displays, planetarium domes, as well as desktop computers. In addition, OpenSpace enables simultaneous connections across the globe creating opportunity for shared experiences among audiences worldwide.

In this paper, we tackle the challenge of effective Transfer Function (TF) design for Direct Volume Rendering (DVR) of full-color datasets. We propose a novel TF design toolbox based on color similarity which is used to adjust opacity as well as replacing colors. We show that both CIE L*u*v* chromaticity and the chroma component of YCbCr are equally suited as underlying color space for the TF widgets. In order to maximize the area utilized in the TF editor, we renormalize the color space based on the histogram of the dataset. Thereby, colors representing a higher share of the dataset are depicted more prominently, thus providing a higher sensitivity for fine-tuning TF widgets. The applicability of our TF design toolbox is demonstrated by volume ray casting challenging full-color volume data including the visible male cryosection dataset and examples from 3D histology.

BY COMBINING VISUALIZATION techniques with interactive multi-touch tables and intuitive user interfaces, visitors to museums and science centers can conduct self-guided tours of large volumetric image data. In an interactive learning experience, visitors become the explorers of otherwise invisible interiors of unique artifacts and subjects. Here, we take as our starting point the state of the art in scanning technologies, then discuss the latest research on high-quality interactive volume rendering and how it can be tailored to meet the specific demands

In this work we present a volume exploration method designed to be used by novice users and visitors to science centers and museums. The volumetric digitalization of artifacts in museums is of rapidly increasing interest as enhanced user experience through interactive data visualization can be achieved. This is, however, a challenging task since the vast majority of visitors are not familiar with the concepts commonly used in data exploration, such as mapping of visual properties from values in the data domain using transfer functions. Interacting in the data domain is an effective way to filter away undesired information but it is difficult to predict where the values lie in the spatial domain. In this work we make extensive use of dynamic previews instantly generated as the user explores the data domain. The previews allow the user to predict what effect changes in the data domain will have on the rendered image without being aware that visual parameters are set in the data domain. Each preview represents a subrange of the data domain where overview and details are given on demand through zooming and panning. The method has been designed with touch interfaces as the target platform for interaction. We provide a qualitative evaluation performed with visitors to a science center to show the utility of the approach.

The expansion of a magnetized high-pressure plasma into a low-pressure ambient medium is examined with particle-in-cell simulations. The magnetic field points perpendicular to the plasmas expansion direction and binary collisions between particles are absent. The expanding plasma steepens into a quasi-electrostatic shock that is sustained by the lower-hybrid (LH) wave. The ambipolar electric field points in the expansion direction and it induces together with the background magnetic field a fast E cross B drift of electrons. The drifting electrons modify the background magnetic field, resulting in its pile-up by the LH shock. The magnetic pressure gradient force accelerates the ambient ions ahead of the LH shock, reducing the relative velocity between the ambient plasma and the LH shock to about the phase speed of the shocked LH wave, transforming the LH shock into a nonlinear LH wave. The oscillations of the electrostatic potential have a larger amplitude and wavelength in the magnetized plasma than in an unmagnetized one with otherwise identical conditions. The energy loss to the drifting electrons leads to a noticeable slowdown of the LH shock compared to that in an unmagnetized plasma. Published by AIP Publishing.

A central topic in scientific visualization is the transfer function (TF) for volume rendering. The TF serves a fundamental role in translating scalar and multivariate data into color and opacity to express and reveal the relevant features present in the data studied. Beyond this core functionality, TFs also serve as a tool for encoding and utilizing domain knowledge and as an expression for visual design of material appearances. TFs also enable interactive volumetric exploration of complex data. The purpose of this state-of-the-art report (STAR) is to provide an overview of research into the various aspects of TFs, which lead to interpretation of the underlying data through the use of meaningful visual representations. The STAR classifies TF research into the following aspects: dimensionality, derived attributes, aggregated attributes, rendering aspects, automation, and user interfaces. The STAR concludes with some interesting research challenges that form the basis of an agenda for the development of next generation TF tools and methodologies.

Processing and visualizing large scale volumetric and geometric datasets is mission critical in an increasing number of applications in academic research as well as in commercial enterprise. Often the datasets are, or can be processed to become, sparse. In this paper, we present VoxLink, a novel approach to render sparse volume data in a memory-efficient manner enabling interactive rendering on common, offthe- shelf graphics hardware. Our approach utilizes current GPU architectures for voxelizing, storing, and visualizing such datasets. It is based on the idea of perpixel linked lists (ppLL), an A-buffer implementation for order-independent transparency rendering. The method supports voxelization and rendering of dense semi-transparent geometry, sparse volume data, and implicit surface representations with a unified data structure. The proposed data structure also enables efficient simulation of global lighting effects such as reflection, refraction, and shadow ray evaluation.

In many cases, only the combination of geometric and volumetric data sets is able to describe a single phenomenon under observation when visualizing large and complex data. When semi-transparent geometry is present, correct rendering results require sorting of transparent structures. Additional complexity is introduced as the contributions from volumetric data have to be partitioned according to the geometric objects in the scene. The A-buffer, an enhanced framebuffer with additional per-pixel information, has previously been introduced to deal with the complexity caused by transparent objects. In this paper, we present an optimized rendering algorithm for hybrid volume-geometry data based on the A-buffer concept. We propose two novel components for modern GPUs that tailor memory utilization to the depth complexity of individual pixels. The proposed components are compatible with modern A-buffer implementations and yield performance gains of up to eight times compared to existing approaches through reduced allocation and reuse of fast cache memory. We demonstrate the applicability of our approach and its performance with several examples from molecular biology, space weather, and medical visualization containing both, volumetric data and geometric structures.

Medical imaging plays a central role in a vast range of healthcare practices. While the usefulness of 3D visualizations is well known, the adoption of such technology has previously been limited in many medical areas. This paper, awarded the Dirk Bartz Prize for Visual Computing in Medicine 2015, describes the development of a medical multi-touch visualization table that successfully has reached its aim to bring 3D visualization to a wider clinical audience. The descriptions summarize the targeted clinical scenarios, the key characteristics of the system, and the user feedback obtained.