GPU-Accelerated Computation of Vietoris-Rips Persistence Barcodes

The computation of Vietoris-Rips persistence barcodes is both execution-intensive and memory-intensive. In this paper, we study the computational structure of Vietoris-Rips persistence barcodes, and identify several unique mathematical properties and algorithmic opportunities with connections to the GPU. Mathematically and empirically, we look into the properties of apparent pairs, which are independently identifiable persistence pairs comprising up to 99% of persistence pairs. We give theoretical upper and lower bounds of the apparent pair rate and model the average case. We also design massively parallel algorithms to take advantage of the very large number of simplices that can be processed independently of each other. Having identified these opportunities, we develop a GPU-accelerated software for computing Vietoris-Rips persistence barcodes, called Ripser++. The software achieves up to 30x speedup over the total execution time of the original Ripser and also reduces CPU-memory usage by up to 2.0x. We believe our GPU-acceleration based efforts open a new chapter for the advancement of topological data analysis in the post-Moore's Law era.Comment: 36 pages, 15 figures. To be published in Symposium on Computational Geometry 202

Quantum Algorithm Implementations for Beginners

As quantum computers become available to the general public, the need has arisen to train a cohort of quantum programmers, many of whom have been developing classical computer programs for most of their careers. While currently available quantum computers have less than 100 qubits, quantum computing hardware is widely expected to grow in terms of qubit count, quality, and connectivity. This review aims to explain the principles of quantum programming, which are quite different from classical programming, with straightforward algebra that makes understanding of the underlying fascinating quantum mechanical principles optional. We give an introduction to quantum computing algorithms and their implementation on real quantum hardware. We survey 20 different quantum algorithms, attempting to describe each in a succinct and self-contained fashion. We show how these algorithms can be implemented on IBM's quantum computer, and in each case, we discuss the results of the implementation with respect to differences between the simulator and the actual hardware runs. This article introduces computer scientists, physicists, and engineers to quantum algorithms and provides a blueprint for their implementations

The prospects of quantum computing in computational molecular biology

Quantum computers can in principle solve certain problems exponentially more quickly than their classical counterparts. We have not yet reached the advent of useful quantum computation, but when we do, it will affect nearly all scientific disciplines. In this review, we examine how current quantum algorithms could revolutionize computational biology and bioinformatics. There are potential benefits across the entire field, from the ability to process vast amounts of information and run machine learning algorithms far more efficiently, to algorithms for quantum simulation that are poised to improve computational calculations in drug discovery, to quantum algorithms for optimization that may advance fields from protein structure prediction to network analysis. However, these exciting prospects are susceptible to "hype", and it is also important to recognize the caveats and challenges in this new technology. Our aim is to introduce the promise and limitations of emerging quantum computing technologies in the areas of computational molecular biology and bioinformatics.Comment: 23 pages, 3 figure

Space Efficient Sequence Alignment for SRAM-Based Computing: X-Drop on the Graphcore IPU

Dedicated accelerator hardware has become essential for processing AI-based workloads, leading to the rise of novel accelerator architectures. Furthermore, fundamental differences in memory architecture and parallelism have made these accelerators targets for scientific computing. The sequence alignment problem is fundamental in bioinformatics; we have implemented the $X$-Drop algorithm, a heuristic method for pairwise alignment that reduces search space, on the Graphcore Intelligence Processor Unit (IPU) accelerator. The $X$-Drop algorithm has an irregular computational pattern, which makes it difficult to accelerate due to load balancing. Here, we introduce a graph-based partitioning and queue-based batch system to improve load balancing. Our implementation achieves $10\times$ speedup over a state-of-the-art GPU implementation and up to $4.65\times$ compared to CPU. In addition, we introduce a memory-restricted $X$-Drop algorithm that reduces memory footprint by $55\times$ and efficiently uses the IPU's limited low-latency SRAM. This optimization further improves the strong scaling performance by $3.6\times$.Comment: 12 pages, 7 figures, 2 table

Progressive Wasserstein Barycenters of Persistence Diagrams

This paper presents an efficient algorithm for the progressive approximation of Wasserstein barycenters of persistence diagrams, with applications to the visual analysis of ensemble data. Given a set of scalar fields, our approach enables the computation of a persistence diagram which is representative of the set, and which visually conveys the number, data ranges and saliences of the main features of interest found in the set. Such representative diagrams are obtained by computing explicitly the discrete Wasserstein barycenter of the set of persistence diagrams, a notoriously computationally intensive task. In particular, we revisit efficient algorithms for Wasserstein distance approximation [12,51] to extend previous work on barycenter estimation [94]. We present a new fast algorithm, which progressively approximates the barycenter by iteratively increasing the computation accuracy as well as the number of persistent features in the output diagram. Such a progressivity drastically improves convergence in practice and allows to design an interruptible algorithm, capable of respecting computation time constraints. This enables the approximation of Wasserstein barycenters within interactive times. We present an application to ensemble clustering where we revisit the k-means algorithm to exploit our barycenters and compute, within execution time constraints, meaningful clusters of ensemble data along with their barycenter diagram. Extensive experiments on synthetic and real-life data sets report that our algorithm converges to barycenters that are qualitatively meaningful with regard to the applications, and quantitatively comparable to previous techniques, while offering an order of magnitude speedup when run until convergence (without time constraint). Our algorithm can be trivially parallelized to provide additional speedups in practice on standard workstations. [...

Task-based Augmented Contour Trees with Fibonacci Heaps

This paper presents a new algorithm for the fast, shared memory, multi-core computation of augmented contour trees on triangulations. In contrast to most existing parallel algorithms our technique computes augmented trees, enabling the full extent of contour tree based applications including data segmentation. Our approach completely revisits the traditional, sequential contour tree algorithm to re-formulate all the steps of the computation as a set of independent local tasks. This includes a new computation procedure based on Fibonacci heaps for the join and split trees, two intermediate data structures used to compute the contour tree, whose constructions are efficiently carried out concurrently thanks to the dynamic scheduling of task parallelism. We also introduce a new parallel algorithm for the combination of these two trees into the output global contour tree. Overall, this results in superior time performance in practice, both in sequential and in parallel thanks to the OpenMP task runtime. We report performance numbers that compare our approach to reference sequential and multi-threaded implementations for the computation of augmented merge and contour trees. These experiments demonstrate the run-time efficiency of our approach and its scalability on common workstations. We demonstrate the utility of our approach in data segmentation applications

A Mathematical Framework for Unmanned Aerial Vehicle Obstacle Avoidance

The obstacle avoidance navigation problem for Unmanned Aerial Vehicles (UAVs) is a very challenging problem. It lies at the intersection of many fields such as probability, differential geometry, optimal control, and robotics. We build a mathematical framework to solve this problem for quadrotors using both a theoretical approach through a Hamiltonian system and a machine learning approach that learns from human sub-experts\u27 multiple demonstrations in obstacle avoidance. Prior research on the machine learning approach uses an algorithm that does not incorporate geometry. We have developed tools to solve and test the obstacle avoidance problem through mathematics