Maximizing Maximal Angles for Plane Straight-Line Graphs

Let $G=(S, E)$ be a plane straight-line graph on a finite point set $S\subset\R^2$ in general position. The incident angles of a vertex $p \in S$ of $G$ are the angles between any two edges of $G$ that appear consecutively in the circular order of the edges incident to $p$. A plane straight-line graph is called $\phi$-open if each vertex has an incident angle of size at least $\phi$. In this paper we study the following type of question: What is the maximum angle $\phi$ such that for any finite set $S\subset\R^2$ of points in general position we can find a graph from a certain class of graphs on $S$ that is $\phi$-open? In particular, we consider the classes of triangulations, spanning trees, and paths on $S$ and give tight bounds in most cases.Comment: 15 pages, 14 figures. Apart of minor corrections, some proofs that were omitted in the previous version are now include

Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening

This work introduces a number of algebraic topology approaches, such as multicomponent persistent homology, multi-level persistent homology and electrostatic persistence for the representation, characterization, and description of small molecules and biomolecular complexes. Multicomponent persistent homology retains critical chemical and biological information during the topological simplification of biomolecular geometric complexity. Multi-level persistent homology enables a tailored topological description of inter- and/or intra-molecular interactions of interest. Electrostatic persistence incorporates partial charge information into topological invariants. These topological methods are paired with Wasserstein distance to characterize similarities between molecules and are further integrated with a variety of machine learning algorithms, including k-nearest neighbors, ensemble of trees, and deep convolutional neural networks, to manifest their descriptive and predictive powers for chemical and biological problems. Extensive numerical experiments involving more than 4,000 protein-ligand complexes from the PDBBind database and near 100,000 ligands and decoys in the DUD database are performed to test respectively the scoring power and the virtual screening power of the proposed topological approaches. It is demonstrated that the present approaches outperform the modern machine learning based methods in protein-ligand binding affinity predictions and ligand-decoy discrimination

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

Local Equivalence and Intrinsic Metrics between Reeb Graphs

As graphical summaries for topological spaces and maps, Reeb graphs are common objects in the computer graphics or topological data analysis literature. Defining good metrics between these objects has become an important question for applications, where it matters to quantify the extent by which two given Reeb graphs differ. Recent contributions emphasize this aspect, proposing novel distances such as {\em functional distortion} or {\em interleaving} that are provably more discriminative than the so-called {\em bottleneck distance}, being true metrics whereas the latter is only a pseudo-metric. Their main drawback compared to the bottleneck distance is to be comparatively hard (if at all possible) to evaluate. Here we take the opposite view on the problem and show that the bottleneck distance is in fact good enough {\em locally}, in the sense that it is able to discriminate a Reeb graph from any other Reeb graph in a small enough neighborhood, as efficiently as the other metrics do. This suggests considering the {\em intrinsic metrics} induced by these distances, which turn out to be all {\em globally} equivalent. This novel viewpoint on the study of Reeb graphs has a potential impact on applications, where one may not only be interested in discriminating between data but also in interpolating between them

Topological Hierarchies and Decomposition: From Clustering to Persistence

Hierarchical clustering is a class of algorithms commonly used in exploratory data analysis (EDA) and supervised learning. However, they suffer from some drawbacks, including the difficulty of interpreting the resulting dendrogram, arbitrariness in the choice of cut to obtain a flat clustering, and the lack of an obvious way of comparing individual clusters. In this dissertation, we develop the notion of a topological hierarchy on recursively-defined subsets of a metric space. We look to the field of topological data analysis (TDA) for the mathematical background to associate topological structures such as simplicial complexes and maps of covers to clusters in a hierarchy. Our main results include the definition of a novel hierarchical algorithm for constructing a topological hierarchy, and an implementation of the MAPPER algorithm and our topological hierarchies in pure Python code as well as a web app dashboard for exploratory data analysis. We show that the algorithm scales well to high-dimensional data due to the use of dimensionality reduction in most TDA methods, and analyze the worst-case time complexity of MAPPER and our hierarchical decomposition algorithm. Finally, we give a use case for exploratory data analysis with our techniques

LIPIcs, Volume 244, ESA 2022, Complete Volume

LIPIcs, Volume 244, ESA 2022, Complete Volum

The Homogeneous Broadcast Problem in Narrow and Wide Strips

Let $P$ be a set of nodes in a wireless network, where each node is modeled as a point in the plane, and let $s\in P$ be a given source node. Each node $p$ can transmit information to all other nodes within unit distance, provided $p$ is activated. The (homogeneous) broadcast problem is to activate a minimum number of nodes such that in the resulting directed communication graph, the source $s$ can reach any other node. We study the complexity of the regular and the hop-bounded version of the problem (in the latter, $s$ must be able to reach every node within a specified number of hops), with the restriction that all points lie inside a strip of width $w$. We almost completely characterize the complexity of both the regular and the hop-bounded versions as a function of the strip width $w$.Comment: 50 pages, WADS 2017 submissio