Correlation based feature selection for molecular dynamics data
copied from cf-staging / mosaic-clusteringMoSAIC 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.
