BEAGLE 3:Improved Performance, Scaling, and Usability for a High-Performance Computing Library for Statistical Phylogenetics

© 2019 The Author(s). BEAGLE is a high-performance likelihood-calculation library for phylogenetic inference. The BEAGLE library defines a simple, but flexible, application programming interface (API), and includes a collection of efficient implementations for calculation under a variety of evolutionary models on different hardware devices. The library has been integrated into recent versions of popular phylogenetics software packages including BEAST and MrBayes and has been widely used across a diverse range of evolutionary studies. Here, we present BEAGLE 3 with new parallel implementations, increased performance for challenging data sets, improved scalability, and better usability. We have added new OpenCL and central processing unit-threaded implementations to the library, allowing the effective utilization of a wider range of modern hardware. Further, we have extended the API and library to support concurrent computation of independent partial likelihood arrays, for increased performance of nucleotide-model analyses with greater flexibility of data partitioning. For better scalability and usability, we have improved how phylogenetic software packages use BEAGLE in multi-GPU (graphics processing unit) and cluster environments, and introduced an automated method to select the fastest device given the data set, evolutionary model, and hardware. For application developers who wish to integrate the library, we also have developed an online tutorial. To evaluate the effect of the improvements, we ran a variety of benchmarks on state-of-the-art hardware. For a partitioned exemplar analysis, we observe run-time performance improvements as high as 5.9-fold over our previous GPU implementation. BEAGLE 3 is free, open-source software licensed under the Lesser GPL and available at https://beagle-dev.github.io

Towards a faster and accurate supertree inference

Phylogenetic inference is one of the most challenging and important problems in computational biology. However, computing evolutionary links on data sets containing only few thousands of taxa easily becomes a daunting task. Moreover, recent advances in next-generation sequencing technologies are turning this problem even much harder, either in terms of complexity or scale. Therefore, phylogenetic inference requires new algorithms and methods to handle the unprecedented growth of biological data. In this paper, we identify several types of parallelism that are available while refining a supertree. We also present four improvements that we made to SuperFine-a state-of-The-Art supertree (meta)method-, which add support: i) to use FastTree as the inference tool; ii) to use a parallel version of FastTree, or RAxML, as the inference tool; iii) to exploit intra-polytomy parallelism within the so-called polytomy refinement phase; and iv) to exploit, at the same time, inter-polytomy and intra-polytomy parallelism within the polytomy refinement phase. Together, these improvements allow an efficient and transparent exploitation of hybrid-polytomy parallelism. Additionally, we pinpoint how future contributions should enhance the performance of such applications. Our studies show groundbreaking results in terms of the achieved speedups, specially when using biological data sets. Moreover, we show that the new parallel strategy-which exploits the hybrid-polytomy parallelism within the polytomy refinement phase-exhibits good scalability, even in the presence of asymmetric sets of tasks. Furthermore, the achieved results show that the radical improvement in performance does not impair tree accuracy, which is a key issue in phylogenetic inferences.This research was partially supported by Fundação para a Ciência e aTecnologia (grant SFRH/BD/42634/2007). We thank Rui Gonc¸alves, Rui Silva, and Tandy Warnow for fruitful discussions and valuable feedback. We thank Keshav Pingali for his valuable support and sponsorship to let us execute jobs on TACC machines. We are deeply grateful to Rui Oliveira, without whom it would not be possible to present this work. We are very grateful to the anonymous reviewers for the evaluation of our paper and for the constructive critics.info:eu-repo/semantics/publishedVersio

Evolutionary genomics : statistical and computational methods

This open access book addresses the challenge of analyzing and understanding the evolutionary dynamics of complex biological systems at the genomic level, and elaborates on some promising strategies that would bring us closer to uncovering of the vital relationships between genotype and phenotype. After a few educational primers, the book continues with sections on sequence homology and alignment, phylogenetic methods to study genome evolution, methodologies for evaluating selective pressures on genomic sequences as well as genomic evolution in light of protein domain architecture and transposable elements, population genomics and other omics, and discussions of current bottlenecks in handling and analyzing genomic data. Written for the highly successful Methods in Molecular Biology series, chapters include the kind of detail and expert implementation advice that lead to the best results. Authoritative and comprehensive, Evolutionary Genomics: Statistical and Computational Methods, Second Edition aims to serve both novices in biology with strong statistics and computational skills, and molecular biologists with a good grasp of standard mathematical concepts, in moving this important field of study forward

Acceleration of MCMC-based algorithms using reconfigurable logic

Monte Carlo (MC) methods such as Markov chain Monte Carlo (MCMC) and sequential Monte Carlo (SMC) have emerged as popular tools to sample from high dimensional probability distributions. Because these algorithms can draw samples effectively from arbitrary distributions in Bayesian inference problems, they have been widely used in a range of statistical applications. However, they are often too time consuming due to the prohibitive costly likelihood evaluations, thus they cannot be practically applied to complex models with large-scale datasets. Currently, the lack of sufficiently fast MCMC methods limits their applicability in many modern applications such as genetics and machine learning, and this situation is bound to get worse given the increasing adoption of big data in many fields. The objective of this dissertation is to develop, design and build efficient hardware architectures for MCMC-based algorithms on Field Programmable Gate Arrays (FPGAs), and thereby bring them closer to practical applications. The contributions of this work include: 1) Novel parallel FPGA architectures of the state-of-the-art resampling algorithms for SMC methods. The proposed architectures allow for parallel implementations and thus improve the processing speed. 2) A novel mixed precision MCMC algorithm, along with a tailored FPGA architecture. The proposed design allows for more parallelism and achieves low latency for a given set of hardware resources, while still guaranteeing unbiased estimates. 3) A new variant of subsampling MCMC method based on unequal probability sampling, along with a highly optimized FPGA architecture. The proposed method significantly reduces off-chip memory access and achieves high accuracy in estimates for a given time budget. This work has resulted in the development of hardware accelerators of MCMC and SMC for very large-scale Bayesian tasks by applying the above techniques. Notable speed improvements compared to the respective state-of-the-art CPU and GPU implementations have been achieved in this work.Open Acces

Survey of scientific programming techniques for the management of data-intensive engineering environments

The present paper introduces and reviews existing technology and research works in the field of scientific programming methods and techniques in data-intensive engineering environments. More specifically, this survey aims to collect those relevant approaches that have faced the challenge of delivering more advanced and intelligent methods taking advantage of the existing large datasets. Although existing tools and techniques have demonstrated their ability to manage complex engineering processes for the development and operation of safety-critical systems, there is an emerging need to know how existing computational science methods will behave to manage large amounts of data. That is why, authors review both existing open issues in the context of engineering with special focus on scientific programming techniques and hybrid approaches. 1193 journal papers have been found as the representative in these areas screening 935 to finally make a full review of 122. Afterwards, a comprehensive mapping between techniques and engineering and nonengineering domains has been conducted to classify and perform a meta-analysis of the current state of the art. As the main result of this work, a set of 10 challenges for future data-intensive engineering environments have been outlined.The current work has been partially supported by the Research Agreement between the RTVE (the Spanish Radio and Television Corporation) and the UC3M to boost research in the field of Big Data, Linked Data, Complex Network Analysis, and Natural Language. It has also received the support of the Tecnologico Nacional de Mexico (TECNM), National Council of Science and Technology (CONACYT), and the Public Education Secretary (SEP) through PRODEP