The multiplication of two sparse matrices, known as SpGEMM, is a key kernel in scientific computing and large-scale data analytics, underpinning graph algorithms, machine learning, simulations, and computational biology, where sparsity is often highly unstructured. The unstructured sparsity makes achieving high performance challenging because it limits both memory efficiency and scalability. In distributed memory, the cost of exchanging and merging partial products across nodes further constrains performance. These issues are exacerbated on modern heterogeneous supercomputers with deep, hierarchical GPU interconnects. Current SpGEMM implementations overlook the gap between intra-node and inter-node bandwidth, resulting in unnecessary data movement and synchronization not fully exploiting the fast intra-node interconnect. To address these challenges, we introduce Trident, a hierarchy-aware 2D distributed SpGEMM algorithm that uses communication-avoiding techniques and asynchronous communication to exploit the hierarchical and heterogeneous architecture of modern supercomputing interconnect. Central to Trident is the novel trident partitioning scheme, which enables hierarchy-aware decomposition and reduces internode communication by leveraging the higher bandwidth between GPUs within a node compared to across nodes. Here, we evaluate Trident on unstructured matrices, achieving up to $2.38\times$ speedup over a 2D SpGEMM with a corresponding geometric mean speedup of $1.54\times$. Trident reduces internode communication volume by up to $2\times$ on NERSC's Perlmutter supercomputer. Furthermore, we demonstrate the effectiveness of Trident in speeding up Markov Clustering, achieving up to $2\times$ speedup compared to competing strategies.

In computational science and data analytics, many workloads involve irregular and sparse computations that are inherently difficult to optimize for modern hardware. A key kernel is Sparse General Matrix-Matrix Multiplication (SpGEMM), which underpins simulations, graph analytics, and machine learning applications. SpGEMM exhibits irregular memory access patterns and workload imbalance, making it challenging to achieve high performance on GPUs. Current GPU SpGEMM solutions typically rely on a two-pass workflow to address load imbalance and reduce memory access. The symbolic pass, which determines the number of output elements per row, accounts for roughly 28% of the total runtime on average. In this work, we question the necessity of exact symbolic computation and introduce an estimation-based SpGEMM workflow. Our approach replaces the costly symbolic step with lightweight HyperLogLog estimators, combined with an analysis strategy that dynamically selects the optimal workflow and guides accumulator configuration. In addition, we introduce a hybrid accumulator design, including a novel hash-based accumulator that leverages both shared and global memory. Our approach consistently outperforms leading GPU SpGEMM implementations across a wide range of both square and rectangular matrices, achieving speedups of 1.4x-2.8x on NVIDIA A100 and H100 architectures.

K-means is a popular clustering algorithm with significant applications in numerous scientific and engineering areas. One drawback of K-means is its inability to identify non-linearly separable clusters, which may lead to inaccurate solutions in certain cases. Kernel K-means is a variant of classical K-means that can find non-linearly separable clusters. However, it scales quadratically with respect to the size of the dataset, taking several minutes to cluster even medium-sized datasets on traditional CPU-based machines.

Sparse General Matrix Multiply (SpGEMM) is key for various High-Performance Computing (HPC) applications such as genomics and graph analytics. Using the semiring abstraction, many algorithms can be formulated as SpGEMM, allowing redefinition of addition, multiplication, and numeric types. Today large input matrices require distributed memory parallelism to avoid disk I/O, and modern HPC machines with GPUs can greatly accelerate linear algebra computation.

In generating large quantities of DNA data, high-throughput sequencing technologies require advanced bioinformatics infrastructures for efficient data analysis. k-mer counting, the process of quantifying the frequency of fixed-length k DNA subsequences, is a fundamental step in various bioinformatics pipelines, including genome assembly and protein prediction. Due to the growing volume of data, the scaling of the counting process is critical.

Computational Pangenomics is an emerging field that studies genetic variation using a graph structure encompassing multiple genomes. Visualizing pangenome graphs is vital for understanding genome diversity. Yet, handling large graphs can be challenging due to the high computational demands of the graph layout process. In this work, we conduct a thorough performance characterization of a state-of-the-art pangenome graph layout algorithm, revealing significant data-level parallelism, which makes GPUs a promising option for compute acceleration. However, irregular data access and the algorithm’s memory-bound nature present significant hurdles. To overcome these challenges, we develop a solution implementing three key optimizations: a cache-friendly data layout, coalesced random states, and warp merging. Additionally, we propose a quantitative metric for scalable evaluation of pangenome layout quality. Evaluated on 24 human whole-chromosome pangenomes, our GPU-based solution achieves a 57.3x speedup over the state-of-the-art multithreaded CPU baseline without layout quality loss, reducing execution time from hours to minutes.

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.

De novo genome assembly, i.e., rebuilding the sequence of an unknown genome from redundant and erroneous short sequences, is a key but computationally intensive step in many genomics pipelines. The exponential growth of genomic data is increasing the computational demand and requires scalable, high-performance approaches.

Similarity search is one of the most fundamental computations that are regularly performed on ever-increasing protein datasets. Scalability is of paramount importance for uncovering novel phenomena that occur at very large scales. We unleash the power of over 20,000 GPUs on the Summit system to perform all-vs-all protein similarity search on one of the largest publicly available datasets with 405 million proteins, in less than 3.5 hours, cutting the time-to-solution for many use cases from weeks. The variability of protein sequence lengths, as well as the sparsity of the space of pairwise comparisons, make this a challenging problem in distributed memory. Due to the need to construct and maintain a data structure holding indices to all other sequences, this application has a huge memory footprint that makes it hard to scale the problem sizes. We overcome this memory limitation by innovative matrix-based blocking techniques, without introducing additional load imbalance.

One of the most computationally intensive tasks in computational biology is de novo genome assembly, the decoding of the sequence of an unknown genome from redundant and erroneous short sequences. A common assembly paradigm identifies overlapping sequences, simplifies their layout, and creates consensus. Despite many algorithms developed in the literature, the efficient assembly of large genomes is still an open problem. In this work, we introduce new distributed-memory parallel algorithms for overlap detection and layout simplification steps of de novo genome assembly, and implement them in the diBELLA 2D pipeline. Our distributed memory algorithms for both overlap detection and layout simplification are based on linear-algebra operations over semirings using 2D distributed sparse matrices. Our layout step consists of performing a transitive reduction from the overlap graph to a string graph. We provide a detailed communication analysis of the main stages of our new algorithms. diBELLA 2D achieves near linear scaling with over 80% parallel efficiency for the human genome, reducing the runtime for overlap detection by 1.2-1.3× for the human genome and 1.5-1.9× for C.elegans compared to the state-of-the-art. Our transitive reduction algorithm outperforms an existing distributed-memory implementation by 10.5-13.3× for the human genome and 18-29× for the C. elegans. Our work paves the way for efficient de novo assembly of large genomes using long reads in distributed memory.

Pairwise sequence alignment is one of the most computationally intensive kernels in genomic data analysis, accounting for more than 90% of the runtime for key bioinformatics applications. This method is particularly expensive for third-generation sequences due to the high computational cost of analyzing sequences of length between 1Kb and 1Mb. Given the quadratic overhead of exact pairwise algorithms for long alignments, the community primarily relies on approximate algorithms that search only for high-quality alignments and stop early when one is not found. In this work, we present the first GPU optimization of the popular X-drop alignment algorithm, that we named LOGAN. Results show that our high-performance multi-GPU implementation achieves up to 181.6 GCUPS and speed-ups up to 6.6× and 30.7× using 1 and 6 NVIDIA Tesla V100, respectively, over the state-of-the-art software running on two IBM Power9 processors using 168 CPU threads, with equivalent accuracy. We also demonstrate a 2.3× LOGAN speed-up versus ksw2, a state-of-art vectorized algorithm for sequence alignment implemented in minimap2, a long-read mapping software. To highlight the impact of our work on a real-world application, we couple LOGAN with a many-to-many long-read alignment software called BELLA, and demonstrate that our implementation improves the overall BELLA runtime by up to 10.6×. Finally, we adapt the Roofline model for LOGAN and demonstrate that our implementation is near optimal on the NVIDIA Tesla V100s.

Identifying similar protein sequences is a core step in many computational biology pipelines such as detection of homologous protein sequences, generation of similarity protein graphs for downstream analysis, functional annotation, and gene location. Performance and scalability of protein similarity search have proven to be a bottleneck in many bioinformatics pipelines due to increase in cheap and abundant sequencing data. This work presents a new distributed-memory software PASTIS. PASTIS relies on sparse matrix computations for efficient identification of possibly similar proteins. We use distributed sparse matrices for scalability and show that the sparse matrix infrastructure is a great fit for protein similarity search when coupled with a fully-distributed dictionary of sequences that allow remote sequence requests to be fulfilled. Our algorithm incorporates the unique bias in amino acid sequence substitution in search without altering basic sparse matrix model, and in turn, achieves ideal scaling up to millions of protein sequences.

We present a parallel algorithm and scalable implementation for genome analysis, specifically the problem of finding overlaps and alignments for data from "third generation" long read sequencers [29]. While long sequences of DNA offer enormous advantages for biological analysis and insight, current long read sequencing instruments have high error rates and therefore require different approaches to analysis than their short read counterparts. Our work focuses on an efficient distributed-memory parallelization of an accurate single-node algorithm for overlapping and aligning long reads. We achieve scalability of this irregular algorithm by addressing the competing issues of increasing parallelism, minimizing communication, constraining the memory footprint, and ensuring good load balance. The resulting application, diBELLA, is the first distributed memory overlapper and aligner specifically designed for long reads and parallel scalability. We describe and present analyses for high level design trade-offs and conduct an extensive empirical analysis that compares performance characteristics across state-of-the-art HPC systems as well as a commercial cloud architectures, highlighting the advantages of state-of-the-art network technologies.