AutoGraph: Autonomous Graph-Based Clustering of Small-Molecule Conformations.
Kiyoto Aramis TanemuraSusanta DasKenneth M. Merz Jr.Published in: J. Chem. Inf. Model. (2021)
Keyphrases
- graph theoretic
- clustering method
- k means
- categorical data
- clustering algorithm
- semi supervised
- small number
- unsupervised learning
- hierarchical clustering
- normalized cut
- cluster analysis
- cooperative
- data points
- protein folding
- self organizing maps
- data sets
- clustering analysis
- protein structure
- low energy
- outlier detection
- graph model
- information theoretic
- distance metric
- fine grained
- search engine
- machine learning