PreprintCited by 72Protein Structure and DynamicsParallel Computing and Optimization TechniquesGenomics and Phylogenetic Studies

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GPU-accelerated homology search with MMseqs2

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Preprint — published as 10.1038/s41592-025-02819-8

Abstract

Rapidly growing protein databases demand faster sensitive sequence similarity detection. We present GPU-accelerated search utilizing intra-query parallelization delivering 6x faster single-protein searches compared to state-of-the-art CPU methods on 2×64 cores—speeds previously requiring large protein batches. It is most cost effective, including in large-batches at 0.45x MMseqs2-CPU speed (8 GPUs delivering 2.4x). It accelerates ColabFold structure prediction 31.8x compared to AlphaFold2 and Foldseek search 4-27x. MMseqs2-GPU is open-source at mmseqs.com .

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Metadata

Authors
Kallenborn, F., Chacon, A., Hundt, C., Sirelkhatim, H., Didi, K., Cha, S., Dallago, C., Mirdita, M., Schmidt, B., & Steinegger, M.
Affiliations
  • Johannes Gutenberg University Mainz (DE)
  • Nvidia (United States) (US)
  • University of Oxford (GB)
  • Seoul National University (KR)
  • Duke University (US)
Corresponding author
  • Dallago, Christian
  • Mirdita, Milot
  • Schmidt, Bertil
  • Steinegger, Martin
Venue
Nature Methods
Publisher
openRxiv
Published
2024-11-15
Volume
22
Issue
10
Pages
2024-2027
ISSN
1548-7091 (ISSN-L)
OpenAlex
W4414335961
Cited by
72
References
2
Citations by year
2026: 49 · 2025: 23
FWCI
21.34
Type
journal article
Language
en
Open access
Locations
  • Nature Methods (publishedVersion, cc-by)
  • bioRxiv (Cold Spring Harbor Laboratory) (acceptedVersion, cc-by)
  • Europe PMC (PubMed Central) (publishedVersion, cc-by)
  • PubMed (publishedVersion)
  • Gutenberg Open Science (submittedVersion, cc-by-nd)
  • Seoul National University Open Repository (Seoul National University) (submittedVersion)
  • Gutenberg Open Science (cc-by)
Funders
  • National Research Foundation (RS-2021-NR061659, RS-2024-00396026, RS-2021-NR056571)
  • Deutsche Forschungsgemeinschaft (TRR 319 RMaP, TRR319, TP C01, 439669440, 2020M3A9G7103933)
  • National Research Foundation of Korea (2021-R1C1-C102065, 2021-M3A9-I4021220, RS-2021-NR061659, 2020M3‐A9G7‐103933, RS-2024-00396026, RS-2023-00250470, RS-2021-NR056571)
  • Johannes Gutenberg-Universität Mainz
  • Novo Nordisk
  • Novo Nordisk Fonden (NNF24SA0092560)
  • Samsung
Topics
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
  • Physical Sciences › Computer Science › Hardware and Architecture › Parallel Computing and Optimization Techniques
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Genomics and Phylogenetic Studies
Keywords
MMseqs2, GPU acceleration, protein homology search, protein sequence databases, protein structure prediction, ColabFold, AlphaFold2, protein structure search, Foldseek
MeSH terms
Algorithms, Computer Graphics, Protein Conformation, Proteins, Software, Computational Biology, Databases, Protein

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