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1. Optimal gap-affine alignment in O ( s ) space

   https://doi.org/10.1093/bioinformatics/btad074  

   Marco-Sola, Santiago; Eizenga, Jordan M; Guarracino, Andrea; Paten, Benedict; Garrison, Erik; Moreto, Miquel (February 2023, Bioinformatics)

   Martelli, Pier Luigi (Ed.)

   Abstract MotivationPairwise sequence alignment remains a fundamental problem in computational biology and bioinformatics. Recent advances in genomics and sequencing technologies demand faster and scalable algorithms that can cope with the ever-increasing sequence lengths. Classical pairwise alignment algorithms based on dynamic programming are strongly limited by quadratic requirements in time and memory. The recently proposed wavefront alignment algorithm (WFA) introduced an efficient algorithm to perform exact gap-affine alignment in O(ns) time, where s is the optimal score and n is the sequence length. Notwithstanding these bounds, WFA’s O(s2) memory requirements become computationally impractical for genome-scale alignments, leading to a need for further improvement. ResultsIn this article, we present the bidirectional WFA algorithm, the first gap-affine algorithm capable of computing optimal alignments in O(s) memory while retaining WFA’s time complexity of O(ns). As a result, this work improves the lowest known memory bound O(n) to compute gap-affine alignments. In practice, our implementation never requires more than a few hundred MBs aligning noisy Oxford Nanopore Technologies reads up to 1 Mbp long while maintaining competitive execution times. Availability and implementationAll code is publicly available at https://github.com/smarco/BiWFA-paper. Supplementary informationSupplementary data are available at Bioinformatics online. 

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2. Unbiased pangenome graphs

   https://doi.org/10.1093/bioinformatics/btac743  

   Garrison, Erik; Guarracino, Andrea (November 2022, Bioinformatics)

   Alkan, Can (Ed.)

   Abstract Motivation Pangenome variation graphs model the mutual alignment of collections of DNA sequences. A set of pairwise alignments implies a variation graph, but there are no scalable methods to generate such a graph from these alignments. Existing related approaches depend on a single reference, a specific ordering of genomes or a de Bruijn model based on a fixed k-mer length. A scalable, self-contained method to build pangenome graphs without such limitations would be a key step in pangenome construction and manipulation pipelines. Results We design the seqwish algorithm, which builds a variation graph from a set of sequences and alignments between them. We first transform the alignment set into an implicit interval tree. To build up the variation graph, we query this tree-based representation of the alignments to reduce transitive matches into single DNA segments in a sequence graph. By recording the mapping from input sequence to output graph, we can trace the original paths through this graph, yielding a pangenome variation graph. We present an implementation that operates in external memory, using disk-backed data structures and lock-free parallel methods to drive the core graph induction step. We demonstrate that our method scales to very large graph induction problems by applying it to build pangenome graphs for several species. Availability and implementation seqwish is published as free software under the MIT open source license. Source code and documentation are available at https://github.com/ekg/seqwish. seqwish can be installed via Bioconda https://bioconda.github.io/recipes/seqwish/README.html or GNU Guix https://github.com/ekg/guix-genomics/blob/master/seqwish.scm. 

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3. Fast multiple sequence alignment via multi-armed bandits

   https://doi.org/10.1093/bioinformatics/btae225  

   Mazooji, Kayvon; Shomorony, Ilan (June 2024, Bioinformatics)

   Abstract SummaryMultiple sequence alignment is an important problem in computational biology with applications that include phylogeny and the detection of remote homology between protein sequences. UPP is a popular software package that constructs accurate multiple sequence alignments for large datasets based on ensembles of hidden Markov models (HMMs). A computational bottleneck for this method is a sequence-to-HMM assignment step, which relies on the precise computation of probability scores on the HMMs. In this work, we show that we can speed up this assignment step significantly by replacing these HMM probability scores with alternative scores that can be efficiently estimated. Our proposed approach utilizes a multi-armed bandit algorithm to adaptively and efficiently compute estimates of these scores. This allows us to achieve similar alignment accuracy as UPP with a significant reduction in computation time, particularly for datasets with long sequences. Availability and implementationThe code used to produce the results in this paper is available on GitHub at: https://github.com/ilanshom/adaptiveMSA. 

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4. Graph Coloring on the GPU

   Osama, Muhammad; Truong, Minh; Yang, Carl; Buluç, Aydın; Owens, John D. (May 2019, Proceedings of the Workshop on Graphs, Architectures, Programming, and Learning)

   We design and implement parallel graph coloring algorithms on the GPU using two different abstractions—one data-centric (Gunrock), the other linear-algebra-based (GraphBLAS). We analyze the impact of variations of a baseline independent-set algorithm on quality and runtime. We study how optimizations such as hashing, avoiding atomics, and a max-min heuristic affect performance. Our Gunrock graph coloring implementation has a peak 2x speed-up, a geomean speed-up of 1.3x and produces 1.6x more colors over previous hardwired state-of-the-art implementations on real-world datasets. Our GraphBLAS implementation of Luby's algorithm produces 1.9x fewer colors than the previous state-of-the-art parallel implementation at the cost of 3x extra runtime, and 1.014x fewer colors than a greedy, sequential algorithm with a geomean speed-up of 2.6x. 

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5. Graph Coloring on the GPU

   https://doi.org/10.1109/IPDPSW.2019.00046  

   Osama, Muhammad; Truong, Minh; Yang, Carl; Buluc, Aydin; Owens, John (May 2019, Proceedings of the Workshop on Graphs, Architectures, Programming, and Learning)

   We design and implement parallel graph coloring algorithms on the GPU using two different abstractions—one datacentric (Gunrock), the other linear-algebra-based (GraphBLAS). We analyze the impact of variations of a baseline independent-set algorithm on quality and runtime. We study how optimizations such as hashing, avoiding atomics, and a max-min heuristic affect performance. Our Gunrock graph coloring implementation has a peak 2x speed-up, a geomean speed-up of 1.3x and produces 1.6x more colors over previous hardwired state-of-theart implementations on real-world datasets. Our GraphBLAS implementation of Luby’s algorithm produces 1.9x fewer colors than the previous state-of-the-art parallel implementation at the cost of 3x extra runtime, and 1.014x fewer colors than a greedy, sequential algorithm with a geomean speed-up of 2.6x. 

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