mosaic-clustering
Correlation based feature selection for molecular dynamics data
Correlation based feature selection for molecular dynamics data
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MoSAIC is an unsupervised method for correlation analysis which automatically detects the collective motion in MD simulation data, while simultaneously identifying uncorrelated coordinates as noise. Hence, it can be used as a feature selection scheme for Markov state modeling or simply to obtain a detailed picture of the key coordinates driving a biomolecular process. It is based on the Leiden community detection algorithm which is used to bring a correlation matrix in a block-diagonal form.
Summary
Correlation based feature selection for molecular dynamics data
Information Last Updated
Nov 24, 2025 at 21:12
License
MIT
Total Downloads
12.5K
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Documentation
https://moldyn.github.io/MoSAIC/