The Topology ToolKit

This system paper presents the Topology ToolKit (TTK), a software platform designed for topological data analysis in scientific visualization. TTK provides a unified, generic, efficient, and robust implementation of key algorithms for the topological analysis of scalar data, including: critical points, integral lines, persistence diagrams, persistence curves, merge trees, contour trees, Morse-Smale complexes, fiber surfaces, continuous scatterplots, Jacobi sets, Reeb spaces, and more. TTK is easily accessible to end users due to a tight integration with ParaView. It is also easily accessible to developers through a variety of bindings (Python, VTK/C++) for fast prototyping or through direct, dependence-free, C++, to ease integration into pre-existing complex systems. While developing TTK, we faced several algorithmic and software engineering challenges, which we document in this paper. In particular, we present an algorithm for the construction of a discrete gradient that complies to the critical points extracted in the piecewise-linear setting. This algorithm guarantees a combinatorial consistency across the topological abstractions supported by TTK, and importantly, a unified implementation of topological data simplification for multi-scale exploration and analysis. We also present a cached triangulation data structure, that supports time efficient and generic traversals, which self-adjusts its memory usage on demand for input simplicial meshes and which implicitly emulates a triangulation for regular grids with no memory overhead. Finally, we describe an original software architecture, which guarantees memory efficient and direct accesses to TTK features, while still allowing for researchers powerful and easy bindings and extensions. TTK is open source (BSD license) and its code, online documentation and video tutorials are available on TTK's website

Geometric analysis of macromolecule organization within cryo-electron tomograms

Cryo-electron tomography (CET) provides unprecedented views into the native cellular environment at molecular resolution. While subtomogram analysis yields high-resolution native structures of molecular complexes, it also determines the precise positions and orientations of these macromolecules within the cell. Analyzing the geometric relationships between adjacent macromolecules can offer structural insights into molecular interactions and identify supramolecular ensembles. However, computation..

Un modelo distribuido para calcular descriptores locales de malla 3D basados en k-rings

In order to facilitate 3D object processing, it is common to use high-level representations such as local descriptors that are usually computed using defined neighborhoods. K-rings, a technique to define them, is widely used by several methods. In this work, we propose a model for the distributed computation of local descriptors over 3D triangular meshes, using the concept of k-rings. In our experiments, we measure the performance of our model on huge meshes, evaluating the speedup, the scalability, and the descriptor computation time. We show the optimal configuration of our model for the cluster we implemented and the linear growth of computation time regarding the mesh size and the number of rings. We used the Harris response, which describes the saliency of the object, for our tests.Para facilitar el procesamiento de objetos 3D, es común utilizar representaciones de alto nivel, como los descriptores locales que generalmente se calculan utilizando vecindarios definidos. K-rings es una técnica para definirlos y es ampliamente utilizada por varios métodos. En este trabajo, proponemos un modelo para el cálculo distribuido de descriptores locales sobre mallas triangulares 3D, utilizando el concepto de anillos k. En nuestros experimentos, medimos el rendimiento de nuestro modelo en mallas enormes, evaluando la aceleración, la escalabilidad y el tiempo de cálculo del descriptor. Mostramos la configuración óptima de nuestro modelo para el clúster que implementamos y el crecimiento lineal del tiempo de cálculo con respecto al tamaño de la malla y el número de anillos. Usamos la respuesta de Harris, que describe la prominencia del objeto, para nuestras pruebas

The pharmacophore kernel for virtual screening with support vector machines

We introduce a family of positive definite kernels specifically optimized for the manipulation of 3D structures of molecules with kernel methods. The kernels are based on the comparison of the three-points pharmacophores present in the 3D structures of molecul es, a set of molecular features known to be particularly relevant for virtual screening applications. We present a computationally demanding exact implementation of these kernels, as well as fast approximations related to the classical fingerprint-based approa ches. Experimental results suggest that this new approach outperforms state-of-the-art algorithms based on the 2D structure of mol ecules for the detection of inhibitors of several drug targets

Shape Analysis Using Spectral Geometry

Shape analysis is a fundamental research topic in computer graphics and computer vision. To date, more and more 3D data is produced by those advanced acquisition capture devices, e.g., laser scanners, depth cameras, and CT/MRI scanners. The increasing data demands advanced analysis tools including shape matching, retrieval, deformation, etc. Nevertheless, 3D Shapes are represented with Euclidean transformations such as translation, scaling, and rotation and digital mesh representations are irregularly sampled. The shape can also deform non-linearly and the sampling may vary. In order to address these challenging problems, we investigate Laplace-Beltrami shape spectra from the differential geometry perspective, focusing more on the intrinsic properties. In this dissertation, the shapes are represented with 2 manifolds, which are differentiable. First, we discuss in detail about the salient geometric feature points in the Laplace-Beltrami spectral domain instead of traditional spatial domains. Simultaneously, the local shape descriptor of a feature point is the Laplace-Beltrami spectrum of the spatial region associated to the point, which are stable and distinctive. The salient spectral geometric features are invariant to spatial Euclidean transforms, isometric deformations and mesh triangulations. Both global and partial matching can be achieved with these salient feature points. Next, we introduce a novel method to analyze a set of poses, i.e., near-isometric deformations, of 3D models that are unregistered. Different shapes of poses are transformed from the 3D spatial domain to a geometry spectral one where all near isometric deformations, mesh triangulations and Euclidean transformations are filtered away. Semantic parts of that model are then determined based on the computed geometric properties of all the mapped vertices in the geometry spectral domain while semantic skeleton can be automatically built with joints detected. Finally we prove the shape spectrum is a continuous function to a scale function on the conformal factor of the manifold. The derivatives of the eigenvalues are analytically expressed with those of the scale function. The property applies to both continuous domain and discrete triangle meshes. On the triangle meshes, a spectrum alignment algorithm is developed. Given two closed triangle meshes, the eigenvalues can be aligned from one to the other and the eigenfunction distributions are aligned as well. This extends the shape spectra across non-isometric deformations, supporting a registration-free analysis of general motion data