k-Means NANI: An Improved Clustering Algorithm for Molecular Dynamics Simulations

One of the key challenges of -means clustering is the seed selection or the initial centroid estimation since the clustering result depends heavily on this choice. Alternatives such as -means++ have mitigated this limitation by estimating the centroids using an empirical probability distribution. Ho...

Full description

Bibliographic Details

Published in:	Journal of chemical theory and computation Vol. 20; no. 13; p. 5583
Main Authors:	Chen, Lexin, Roe, Daniel R, Kochert, Matthew, Simmerling, Carlos, Miranda-Quintana, Ramón Alain
Format:	Journal Article
Language:	English
Published:	United States 09.07.2024
ISSN:	1549-9626, 1549-9626
Online Access:	Get more information
Tags:	Add Tag No Tags, Be the first to tag this record!