quicksom: Self-Organizing Maps on GPUs for clustering of molecular dynamics trajectories.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 33135048.
- Also identified by DOI 10.1093/bioinformatics/btaa925 and PMC identifier 8336998.
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Abstract
We implemented the Self-Organizing Maps algorithm running efficiently on GPUs, and also provide several clustering methods of the resulting maps. We provide scripts and a use case to cluster macro-molecular conformations generated by molecular dynamics simulations. The method is available on GitHub and distributed as a pip package.
Medical subject headings
- Algorithms
- Molecular Dynamics Simulation