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Data sets sampled in Lie groups are widespread, and as with multivariate data, it is important for many applications to assess the differences between the sets in terms of their distributions. Indices for this task are usually derived by considering the Lie group as a Riemannian manifold. Then, however, compatibility with the group operation is guaranteed only if a bi-invariant metric exists, which is not the case for most non-compact and non-commutative groups. We show here that if one considers an affine connection structure instead, one obtains bi-invariant generalizations of well-known dissimilarity measures: a Hotelling $T^2$ statistic, Bhattacharyya distance and Hellinger distance. Each of the dissimilarity measures matches its multivariate counterpart for Euclidean data and is translation-invariant, so that biases, e.g., through an arbitrary choice of reference, are avoided. We further derive non-parametric two-sample tests that are bi-invariant and consistent. We demonstrate the potential of these dissimilarity measures by performing group tests on data of knee configurations and epidemiological shape data. Significant differences are revealed in both cases., Comment: An incomplete (and thus incorrect) statement in the background section on the connection of the CCS connection to Riemannian metrics was corrected. It was not used anywhere in the paper

This paper explores a novel mathematical approach to extract archaeological insights from ensembles of similar artifact shapes. We show that by considering all the shape information in a find collection, it is possible to identify shape patterns that would be difficult to discern by considering the artifacts individually or by classifying shapes into predefined archaeological types and analyzing the associated distinguishing characteristics. Recently, series of high-resolution digital representations of artifacts have become available, and we explore their potential on a set of 3D models of ancient Greek and Roman sundials, with the aim of providing alternatives to the traditional archaeological method of ``trend extraction by ordination'' (typology). In the proposed approach, each 3D shape is represented as a point in a shape space -- a high-dimensional, curved, non-Euclidean space. By performing regression in shape space, we find that for Roman sundials, the bend of the sundials' shadow-receiving surface changes with the location's latitude. This suggests that, apart from the inscribed hour lines, also a sundial's shape was adjusted to the place of installation. As an example of more advanced inference, we use the identified trend to infer the latitude at which a sundial, whose installation location is unknown, was placed. We also derive a novel method for differentiated morphological trend assertion, building upon and extending the theory of geometric statistics and shape analysis. Specifically, we present a regression-based method for statistical normalization of shapes that serves as a means of disentangling parameter-dependent effects (trends) and unexplained variability., Comment: accepted for publication from the ACM Journal on Computing and Cultural Heritage

The sensitivity of parameters in computational science problems is difficult to assess, especially for algorithms with multiple input parameters and diverse outputs. This work seeks to explore sensitivity analysis in the visualization domain, introducing novel techniques for respective visual analyses of parameter sensitivity in multi-dimensional algorithms. First, the sensitivity analysis background is revisited, highlighting the definition of sensitivity analysis and approaches analyzing global and local sensitivity as well as the differences of sensitivity analysis to the more common uncertainty analysis. We introduce and explore parameter sensitivity using visualization techniques from overviews to details on demand, covering the analysis of all aspects of sensitivity in a prototypical implementation. The respective visualization techniques outline the algorithmic in- and outputs including indications, on how sensitive an input is with regard to the outputs. The detailed sensitivity information is communicated through constellation plots for the exploration of input and output spaces. A matrix view is discussed for localized information on the sensitivity of specific outputs to specific inputs. A 3D view provides the link of the parameter sensitivity to the spatial domain, in which the results of the multi-dimensional algorithms are embedded. The proposed sensitivity analysis techniques are implemented and evaluated in a prototype called Sensitivity Explorer. We show that Sensitivity Explorer reliably identifies the most influential parameters and provides insights into which of the output characteristics these affect as well as to which extent., Comment: 9 pages, 6 figures

Large longitudinal studies provide lots of valuable information, especially in medical applications. A problem which must be taken care of in order to utilize their full potential is that of correlation between intra-subject measurements taken at different times. For data in Euclidean space this can be done with hierarchical models, that is, models that consider intra-subject and between-subject variability in two different stages. Nevertheless, data from medical studies often takes values in nonlinear manifolds. Here, as a first step, geodesic hierarchical models have been developed that generalize the linear ansatz by assuming that time-induced intra-subject variations occur along a generalized straight line in the manifold. However, this is often not the case (e.g., periodic motion or processes with saturation). We propose a hierarchical model for manifold-valued data that extends this to include trends along higher-order curves, namely B\'ezier splines in the manifold. To this end, we present a principled way of comparing shape trends in terms of a functional-based Riemannian metric. Remarkably, this metric allows efficient, yet simple computations by virtue of a variational time discretization requiring only the solution of regression problems. We validate our model on longitudinal data from the osteoarthritis initiative, including classification of disease progression., Comment: corrected the time label of Fig. 1 and updated the description of the data accordingly

Our ability to grasp and understand complex phenomena is essentially based on recognizing structures and relating these to each other. For example, any meteorological description of a weather condition and explanation of its evolution recurs to meteorological structures, such as convection and circulation structures, cloud fields and rain fronts. All of these are spatiotemporal structures, defined by time-dependent patterns in the underlying fields. Typically, such a structure is defined by a verbal description that corresponds to the more or less uniform, often somewhat vague mental images of the experts. However, a precise, formal definition of the structures or, more generally, concepts is often desirable, e.g., to enable automated data analysis or the development of phenomenological models. Here, we present a systematic approach and an interactive tool to obtain formal definitions of spatiotemporal structures. The tool enables experts to evaluate and compare different structure definitions on the basis of data sets with time-dependent fields that contain the respective structure. Since structure definitions are typically parameterized, an essential part is to identify parameter ranges that lead to desired structures in all time steps. In addition, it is important to allow a quantitative assessment of the resulting structures simultaneously. We demonstrate the use of the tool by applying it to two meteorological examples: finding structure definitions for vortex cores and center lines of temporarily evolving tropical cyclones. Ideally, structure definitions should be objective and applicable to as many data sets as possible. However, finding such definitions, e.g., for the common atmospheric structures in meteorology, can only be a long-term goal. The proposed procedure, together with the presented tool, is just a first approach to facilitate this long and arduous way., Comment: 29 pages, 12 figures

In many applications, geodesic hierarchical models are adequate for the study of temporal observations. We employ such a model derived for manifold-valued data to Kendall's shape space. In particular, instead of the Sasaki metric, we adapt a functional-based metric, which increases the computational efficiency and does not require the implementation of the curvature tensor. We propose the corresponding variational time discretization of geodesics and employ the approach for longitudinal analysis of 2D rat skulls shapes as well as 3D shapes derived from an imaging study on osteoarthritis. Particularly, we perform hypothesis test and estimate the mean trends., Comment: This is a preprint version of an article submitted to the Journal of Mathematical Imaging and Vision c\c{opyright}Springer

We propose generalizations of the Hotelling's $T^2$ statistic and the Bhattacharayya distance for data taking values in Lie groups. A key feature of the derived measures is that they are compatible with the group structure even for manifolds that do not admit any bi-invariant metric. This property, e.g., assures analysis that does not depend on the reference shape, thus, preventing bias due to arbitrary choices thereof. Furthermore, the generalizations agree with the common definitions for the special case of flat vector spaces guaranteeing consistency. Employing a permutation test setup, we further obtain nonparametric, two-sample testing procedures that themselves are bi-invariant and consistent. We validate our method in group tests revealing significant differences in hippocampal shape between individuals with mild cognitive impairment and normal controls., Comment: To be published in: Shape in Medical Imaging (ShapeMI at MICCAI 2020)

Intrinsic and parametric regression models are of high interest for the statistical analysis of manifold-valued data such as images and shapes. The standard linear ansatz has been generalized to geodesic regression on manifolds making it possible to analyze dependencies of random variables that spread along generalized straight lines. Nevertheless, in some scenarios, the evolution of the data cannot be modeled adequately by a geodesic. We present a framework for nonlinear regression on manifolds by considering Riemannian splines, whose segments are B\'ezier curves, as trajectories. Unlike variational formulations that require time-discretization, we take a constructive approach that provides efficient and exact evaluation by virtue of the generalized de Casteljau algorithm. We validate our method in experiments on the reconstruction of periodic motion of the mitral valve as well as the analysis of femoral shape changes during the course of osteoarthritis, endorsing B\'ezier spline regression as an effective and flexible tool for manifold-valued regression., Comment: Title on the arXiv webpage was erroneous; no changes to the paper were made

We analytically determine Jacobi fields and parallel transports and compute geodesic regression in Kendall's shape space. Using the derived expressions, we can fully leverage the geometry via Riemannian optimization and thereby reduce the computational expense by several orders of magnitude over common, nonlinear constrained approaches. The methodology is demonstrated by performing a longitudinal statistical analysis of epidemiological shape data. As an example application we have chosen 3D shapes of knee bones, reconstructed from image data of the Osteoarthritis Initiative (OAI). Comparing subject groups with incident and developing osteoarthritis versus normal controls, we find clear differences in the temporal development of femur shapes. This paves the way for early prediction of incident knee osteoarthritis, using geometry data alone., Comment: 15 pages, 3 figures

ORBKIT is a toolbox for post-processing electronic structure calculations based on a highly modular and portable Python architecture. The program allows computing a multitude of electronic properties of molecular systems on arbitrary spatial grids from the basis set representation of its electronic wavefunction, as well as several grid-independent properties. The required data can be extracted directly from the standard output of a large number of quantum chemical programs. ORBKIT can be used as a standalone program to determine standard quantities, for example, the electron density, molecular orbitals, and derivatives thereof. The cornerstone of ORBKIT is its modular structure. The existing basic functions can be arranged in an individual way and can be easily extended by user-written modules to determine any other desired quantities. ORBKIT offers multiple output formats that can be processed by common visualization tools (VMD, Molden, etc.). Additionally, ORBKIT possesses routines to order molecular orbitals computed at different nuclear configurations according to their electronic character and to interpolate the wavefunction between these configurations. The program is open-source under GNU-LGPLv3 license and freely available at http://sourceforge.net/projects/orbkit/. This article provides an overview of ORBKIT with particular focus on its capabilities and applicability, and includes several example calculations.

Comets display with decreasing solar distance an increased emission of gas and dust particles, leading to the formation of the coma and tail. Spacecraft missions provide insight in the temporal and spatial variations of the dust and gas sources located on the cometary nucleus. For the case of comet 67P/Churyumov-Gerasimenko (67P/C-G), the long-term observations from the Rosetta mission point to a homogeneous dust emission across the entire illuminated surface. Despite the homogeneous initial distribution, a collimation in jet-like structures becomes visible. We propose that this observation is linked directly to the complex shape of the nucleus and projects concave topographical features into the dust coma. To test this hypothesis, we put forward a gas-dust description of 67P/C-G, where gravitational and gas forces are accurately determined from the surface mesh and the rotation of the nucleus is fully incorporated. The emerging jet-like structures persist for a wide range of gas-dust interactions and show a dust velocity dependent bending., Comment: 17 pages, with 7 figures. To appear in Advances in Physics X (2018)

In this paper, we propose a novel framework to extract features such as vortex cores and saddle points in two-dimensional unsteady flows. This feature extraction strategy generalizes critical points of snapshot topology in a Galilean-invariant manner, allows to prioritize features according to their strength and longevity, enables to track the temporal evolution of features, is robust against noise and has no subjective parameters. These characteristics are realized via several constitutive elements. First, acceleration is employed as a feature identifier following Goto and Vassilicos (2006), thus ensuring Galilean invariance. Second, the acceleration magnitude is used as basis for a mathematically well-developed scalar field topology. The minima of this field are called acceleration feature points, a superset of the acceleration zeros. These points are discriminated into vortices and saddle points depending the spectral properties of the velocity Jacobian. Third, all operations are based on discrete topology for the scalar field with combinatorial algorithms. This parameter-free foundation allows (1) to use persistence as a physically meaningful importance measure to prioritize feature points, (2) ensures robustness since no differentiation and interpolation need to be performed with the data, and (3) enables a natural and robust tracking algorithm for the temporal feature evolution. In particular, we can track vortex merging events in an unsupervised manner. Data based analyses are presented for an incompressible periodic cylinder wake, an incompressible planar mixing layer and a weakly compressible planar jet. They demonstrate the power of the tracking approach, which provides a spatiotemporal hierarchy of the minima., Comment: 16 pages, 15 figures

Connectomics is a field of neuroscience that analyzes neuronal connections. A connectome is a complete map of a neuronal system, comprising all neuronal connections between its structures. The term "connectome" is close to the word "genome" and implies completeness of all neuronal connections, in the same way as a genome is a complete listing of all nucleotide sequences. The goal of connectomics is to create a complete representation of the brain's wiring. Such a representation is believed to increase our understanding of how functional brain states emerge from their underlying anatomical structure. Furthermore, it can provide important information for the cure of neuronal dysfunctions like schizophrenia or autism. In this paper, we review the current state-of-the-art of visualization and image processing techniques in the field of connectomics and describe some remaining challenges., Comment: Improved definition of diffusion PDF. Integrated reviewer comments: Added figures showing DTI tractography and glyphs, fMRI connectivity vis, EM reconstruction of neuronal structures, Brainbow image. Typos and grammar errors fixed. Description of connectivity matrix added

The Monte Carlo simulation of the dynamics of complex molecules produces trajectories with a large number of different configurations to sample configuration space. It is expected that these configurations can be classified into a small number of conformations representing essential changes in the shape of the molecule. We present a method to visualize these conformations by point sets in the plane based on a geometrical distance measure between individual configurations. It turns out that different conformations appear as well-separated point sets. The method is further improved by performing a cluster analysis of the data set. The point-cluster representation is used to control a three-dimensional molecule viewer application to show individual configurations and conformational changes. The extraction of essential coordinates and visualization of molecular shape is discussed., Comment: 13 pages, 8 figures, 1 color figure, LaTeX