VIAMD: a Software for Visual Interactive Analysis of Molecular Dynamics.

The typical workflow in molecular dynamics (MD) analysis requires several separate tools, often resulting in a lack of synergy and interaction between the individual analysis steps. This article presents VIAMD, an application designed to address this issue by integrating a 3D visualization of molecular trajectories with flexible analysis components. VIAMD uses an interactive scripting interface, allowing for property definition and evaluation. The application provides context-aware suggestions and expression feedback through information and visualizations. The user-defined properties can be explored and analyzed through the various components. This enables correlation with spatial conformations, statistical analysis of distributions, and powerful aggregation of multidimensional properties such as spatial distribution functions. VIAMD has the potential to advance research in many scientific disciplines and is a promising solution for improving the workflow of MD visualization and analysis.

High-Pressure Synthesis of Dirac Materials: Layered van der Waals Bonded BeN_{4} Polymorph.

High-pressure chemistry is known to inspire the creation of unexpected new classes of compounds with exceptional properties. Here, we employ the laser-heated diamond anvil cell technique for synthesis of a Dirac material BeN_{4}. A triclinic phase of beryllium tetranitride tr-BeN_{4} was synthesized from elements at ∼85 GPa. Upon decompression to ambient conditions, it transforms into a compound with atomic-thick BeN_{4} layers interconnected via weak van der Waals bonds and consisting of polyacetylene-like nitrogen chains with conjugated π systems and Be atoms in square-planar coordination. Theoretical calculations for a single BeN_{4} layer show that its electronic lattice is described by a slightly distorted honeycomb structure reminiscent of the graphene lattice and the presence of Dirac points in the electronic band structure at the Fermi level. The BeN_{4} layer, i.e., beryllonitrene, represents a qualitatively new class of 2D materials that can be built of a metal atom and polymeric nitrogen chains and host anisotropic Dirac fermions.

Visual Analysis for Understanding Irritable Bowel Syndrome.

The cause of irritable bowel syndrome (IBS), a chronic disorder characterized by abdominal pain and disturbed bowel habits, is largely unknown. It is believed to be related to physical properties in the gut, central mechanisms in the brain, psychological factors, or a combination of these. To understand the relationships within the gut-brain axis with respect to IBS, large numbers of measurements ranging from stool samples to functional magnetic resonance imaging are collected from patients with IBS and healthy controls. As such, IBS is a typical example in medical research where research turns into a big data analysis challenge. In this chapter we demonstrate the power of interactive visual data analysis and exploration to generate an environment for scientific reasoning and hypothesis formulation for data from multiple sources with different character. Three case studies are presented to show the utility of the presented work.

A unified framework for prediction of liver steatosis dynamics in response to different diet and drug interventions.

BACKGROUND & AIMS: Non-alcoholic fatty liver disease (NAFLD) is a common metabolic disorder, characterized by the accumulation of excess fat in the liver, and is a driving factor for various severe liver diseases. These multi-factorial and multi-timescale changes are observed in different clinical studies, but these studies have not been integrated into a unified framework. In this study, we aim to present such a unified framework in the form of a dynamic mathematical model. METHODS: For model training and validation, we collected data for dietary or drug-induced interventions aimed at reducing or increasing liver fat. The model was formulated using ordinary differential equations (ODEs) and the mathematical analysis, model simulation, model formulation and the model parameter estimation were all performed in MATLAB. RESULTS: Our mathematical model describes accumulation of fat in the liver and predicts changes in lipid fluxes induced by both dietary and drug interventions. The model is validated using data from a wide range of drug and dietary intervention studies and can predict both short-term (days) and long-term (weeks) changes in liver fat. Importantly, the model computes the contribution of each individual lipid flux to the total liver fat dynamics. Furthermore, the model can be combined with an established bodyweight model, to simulate even longer scenarios (years), also including the effects of insulin resistance and body weight. To help prepare for corresponding eHealth applications, we also present a way to visualize the simulated changes, using dynamically changing lipid droplets, seen in images of liver biopsies. CONCLUSION: In conclusion, we believe that the minimal model presented herein might be a useful tool for future applications, and to further integrate and understand data regarding changes in dietary and drug induced changes in ectopic TAG in the liver. With further development and validation, the minimal model could be used as a disease progression model for steatosis.

Geometry-Aware Merge Tree Comparisons for Time-Varying Data With Interleaving Distances.

Merge trees, a type of topological descriptors, serve to identify and summarize the topological characteristics associated with scalar fields. They have great potential for analyzing and visualizing time-varying data. First, they give compressed and topology-preserving representations of data instances. Second, their comparisons provide a basis for studying the relations among data instances, such as their distributions, clusters, outliers, and periodicities. A number of comparative measures have been developed for merge trees. However, these measures are often computationally expensive since they implicitly consider all possible correspondences between critical points of the merge trees. In this paper, we perform geometry-aware comparisons of merge trees using labeled interleaving distances. The main idea is to decouple the computation of a comparative measure into two steps: a labeling step that generates a correspondence between the critical points of two merge trees, and a comparison step that computes distances between a pair of labeled merge trees by encoding them as matrices. We show that our approach is general, computationally efficient, and practically useful. Our framework makes it possible to integrate geometric information of the data domain in the labeling process. At the same time, the framework reduces the computational complexity since not all possible correspondences have to be considered. We demonstrate via experiments that such geometry-aware merge tree comparisons help to detect transitions, clusters, and periodicities of time-varying datasets, as well as to diagnose and highlight the topological changes between adjacent data instances.

Continuous Scatterplot Operators for Bivariate Analysis and Study of Electronic Transitions.

Electronic transitions in molecules due to the absorption or emission of light is a complex quantum mechanical process. Their study plays an important role in the design of novel materials. A common yet challenging task in the study is to determine the nature of electronic transitions, namely which subgroups of the molecule are involved in the transition by donating or accepting electrons, followed by an investigation of the variation in the donor-acceptor behavior for different transitions or conformations of the molecules. In this paper, we present a novel approach for the analysis of a bivariate field and show its applicability to the study of electronic transitions. This approach is based on two novel operators, the continuous scatterplot (CSP) lens operator and the CSP peel operator, that enable effective visual analysis of bivariate fields. Both operators can be applied independently or together to facilitate analysis. The operators motivate the design of control polygon inputs to extract fiber surfaces of interest in the spatial domain. The CSPs are annotated with a quantitative measure to further support the visual analysis. We study different molecular systems and demonstrate how the CSP peel and CSP lens operators help identify and study donor and acceptor characteristics in molecular systems.

Aromatic hexazine [N6]4- anion featured in the complex structure of the high-pressure potassium nitrogen compound K9N56.

The recent high-pressure synthesis of pentazolates and the subsequent stabilization of the aromatic [N5]- anion at atmospheric pressure have had an immense impact on nitrogen chemistry. Other aromatic nitrogen species have also been actively sought, including the hexaazabenzene N6 ring. Although a variety of configurations and geometries have been proposed based on ab initio calculations, one that stands out as a likely candidate is the aromatic hexazine anion [N6]4-. Here we present the synthesis of this species, realized in the high-pressure potassium nitrogen compound K9N56 formed at high pressures (46 and 61 GPa) and high temperature (estimated to be above 2,000 K) by direct reaction between nitrogen and KN3 in a laser-heated diamond anvil cell. The complex structure of K9N56-composed of 520 atoms per unit cell-was solved based on synchrotron single-crystal X-ray diffraction and corroborated by density functional theory calculations. The observed hexazine anion [N6]4- is planar and proposed to be aromatic.

Tracking Internal Frames of Reference for Consistent Molecular Distribution Functions.

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 Kabsch's 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.

Feature Level-Sets: Generalizing Iso-Surfaces to Multi-Variate Data.

Iso-surfaces or level-sets provide an effective and frequently used means for feature visualization. However, they are restricted to simple features for uni-variate data. The approach does not scale when moving to multi-variate data or when considering more complex feature definitions. In this paper, we introduce the concept of traits and feature level-sets, which can be understood as a generalization of level-sets as it includes iso-surfaces, and fiber surfaces as special cases. The concept is applicable to a large class of traits defined as subsets in attribute space, which can be arbitrary combinations of points, lines, surfaces and volumes. It is implemented into a system that provides an interface to define traits in an interactive way and multiple rendering options. We demonstrate the effectiveness of the approach using multi-variate data sets of different nature, including vector and tensor data, from different application domains.

Inviwo - A Visualization System with Usage Abstraction Levels.

The complexity of today's 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 instance by providing a data flow network editor. Unfortunately, these abstractions result in several issues, which need to be circumvented through an abstraction-centered system design. Often, a high level of abstraction hides low level details, which makes it difficult to directly access the underlying computing platform, which would be important to achieve an optimal performance. Therefore, we propose a layer structure developed for modern and sustainable visualization systems allowing developers to interact with all contained abstraction levels. We refer to this interaction capabilities as usage abstraction levels, since we target application developers with various levels of experience. We formulate the requirements for such a system, derive the desired architecture, and present how the concepts have been exemplary realized within the Inviwo visualization system. Furthermore, we address several specific challenges that arise during the realization of such a layered architecture, such as communication between different computing platforms, performance centered encapsulation, as well as layer-independent development by supporting cross layer documentation and debugging capabilities.

An Exploratory Framework for Cyclone Identification and Tracking.

Analyzing depressions plays an important role in meteorology, especially in the study of cyclones. In particular, the study of the temporal evolution of cyclones requires a robust depression tracking framework. To cope with this demand we propose a pipeline for the exploration of cyclones and their temporal evolution. This entails a generic framework for their identification and tracking. The fact that depressions and cyclones are not well-defined objects and their shape and size characteristics change over time makes this task especially challenging. Our method combines the robustness of topological approaches and the detailed tracking information from optical flow analysis. At first cyclones are identified within each time step based on well-established topological concepts. Then candidate tracks are computed from an optical flow field. These tracks are clustered within a moving time window to distill dominant coherent cyclone movements, which are then forwarded to a final tracking step. In contrast to previous methods our method requires only a few intuitive parameters. An integration into an exploratory framework helps in the study of cyclone movement by identifying smooth, representative tracks. Multiple case studies demonstrate the effectiveness of the method in tracking cyclones, both in the northern and southern hemisphere.

Anisotropic noise samples.

We present a practical approach to generate stochastic anisotropic samples with Poisson-disk characteristic over a two-dimensional domain. In contrast to isotropic samples, we understand anisotropic samples as non-overlapping ellipses whose size and density match a given anisotropic metric. Anisotropic noise samples are useful for many visualization and graphics applications. The spot samples can be used as input for texture generation, e.g., line integral convolution (LIC), but can also be used directly for visualization. The definition of the spot samples using a metric tensor makes them especially suitable for the visualization of tensor fields that can be translated into a metric. Our work combines ideas from sampling theory and mesh generation. To generate these samples with the desired properties we construct a first set of non-overlapping ellipses whose distribution closely matches the underlying metric. This set of samples is used as input for a generalized anisotropic Lloyd relaxation to distribute noise samples more evenly. Instead of computing the Voronoi tessellation explicitly, we introduce a discrete approach which combines the Voronoi cell and centroid computation in one step. Our method supports automatic packing of the elliptical samples, resulting in textures similar to those generated by anisotropic reaction-diffusion methods. We use Fourier analysis tools for quality measurement of uniformly distributed samples. The resulting samples have nice sampling properties, for example, they satisfy a blue noise property where low frequencies in the power spectrum are reduced to a minimum.

Binding sites for luminescent amyloid biomarkers from non-biased molecular dynamics simulations.

A very stable binding site for the interaction between a pentameric oligothiophene and an amyloid-ß(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 ε-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.

Moment invariants for the analysis of 2D flow fields.

We present a novel approach for analyzing two-dimensional (2D) flow field data based on the idea of invariant moments. Moment invariants have traditionally been used in computer vision applications, and we have adapted them for the purpose of interactive exploration of flow field data. The new class of moment invariants we have developed allows us to extract and visualize 2D flow patterns, invariant under translation, scaling, and rotation. With our approach one can study arbitrary flow patterns by searching a given 2D flow data set for any type of pattern as specified by a user. Further, our approach supports the computation of moments at multiple scales, facilitating fast pattern extraction and recognition. This can be done for critical point classification, but also for patterns with greater complexity. This multi-scale moment representation is also valuable for the comparative visualization of flow field data. The specific novel contributions of the work presented are the mathematical derivation of the new class of moment invariants, their analysis regarding critical point features, the efficient computation of a novel feature space representation, and based upon this the development of a fast pattern recognition algorithm for complex flow structures.

Moment Invariants for 2D Flow Fields via Normalization in Detail.

The analysis of 2D flow data is often guided by the search for characteristic structures with semantic meaning. One way to approach this question is to identify structures of interest by a human observer, with the goal of finding similar structures in the same or other datasets. The major challenges related to this task are to specify the notion of similarity and define respective pattern descriptors. While the descriptors should be invariant to certain transformations, such as rotation and scaling, they should provide a similarity measure with respect to other transformations, such as deformations. In this paper, we propose to use moment invariants as pattern descriptors for flow fields. Moment invariants are one of the most popular techniques for the description of objects in the field of image recognition. They have recently also been applied to identify 2D vector patterns limited to the directional properties of flow fields. Moreover, we discuss which transformations should be considered for the application to flow analysis. In contrast to previous work, we follow the intuitive approach of moment normalization, which results in a complete and independent set of translation, rotation, and scaling invariant flow field descriptors. They also allow to distinguish flow features with different velocity profiles. We apply the moment invariants in a pattern recognition algorithm to a real world dataset and show that the theoretical results can be extended to discrete functions in a robust way.

Anisotropic sampling of planar and two-manifold domains for texture generation and glyph distribution.

We present a new method for the generation of anisotropic sample distributions on planar and two-manifold domains. Most previous work that is concerned with aperiodic point distributions is designed for isotropically shaped samples. Methods focusing on anisotropic sample distributions are rare, and either they are restricted to planar domains, are highly sensitive to the choice of parameters, or they are computationally expensive. In this paper, we present a time-efficient approach for the generation of anisotropic sample distributions that only depends on intuitive design parameters for planar and two-manifold domains. We employ an anisotropic triangulation that serves as basis for the creation of an initial sample distribution as well as for a gravitational-centered relaxation. Furthermore, we present an approach for interactive rendering of anisotropic Voronoi cells as base element for texture generation. It represents a novel and flexible visualization approach to depict metric tensor fields that can be derived from general tensor fields as well as scalar or vector fields.

Efficient Computation of Combinatorial Feature Flow Fields.

We propose a combinatorial algorithm to track critical points of 2D time-dependent scalar fields. Existing tracking algorithms such as Feature Flow Fields apply numerical schemes utilizing derivatives of the data, which makes them prone to noise and involve a large number of computational parameters. In contrast, our method is robust against noise since it does not require derivatives, interpolation, and numerical integration. Furthermore, we propose an importance measure that combines the spatial persistence of a critical point with its temporal evolution. This leads to a time-aware feature hierarchy, which allows us to discriminate important from spurious features. Our method requires only a single, easy-to-tune computational parameter and is naturally formulated in an out-of-core fashion, which enables the analysis of large data sets. We apply our method to synthetic data and data sets from computational fluid dynamics and compare it to the stabilized continuous Feature Flow Field tracking algorithm.

Fast combinatorial vector field topology.

This paper introduces a novel approximation algorithm for the fundamental graph problem of combinatorial vector field topology (CVT). CVT is a combinatorial approach based on a sound theoretical basis given by Forman's work on a discrete Morse theory for dynamical systems. A computational framework for this mathematical model of vector field topology has been developed recently. The applicability of this framework is however severely limited by the quadratic complexity of its main computational kernel. In this work, we present an approximation algorithm for CVT with a significantly lower complexity. This new algorithm reduces the runtime by several orders of magnitude and maintains the main advantages of CVT over the continuous approach. Due to the simplicity of our algorithm it can be easily parallelized to improve the runtime further.

Two-dimensional time-dependent vortex regions based on the acceleration magnitude.

Acceleration is a fundamental quantity of flow fields that captures Galilean invariant properties of particle motion. Considering the magnitude of this field, minima represent characteristic structures of the flow that can be classified as saddle- or vortex-like. We made the interesting observation that vortex-like minima are enclosed by particularly pronounced ridges. This makes it possible to define boundaries of vortex regions in a parameter-free way. Utilizing scalar field topology, a robust algorithm can be designed to extract such boundaries. They can be arbitrarily shaped. An efficient tracking algorithm allows us to display the temporal evolution of vortices. Various vortex models are used to evaluate the method. We apply our method to two-dimensional model systems from computational fluid dynamics and compare the results to those arising from existing definitions.