Novel Method for Geometry Optimization of Molecular Clusters: Application to Benzene Clusters.
Hiroshi TakeuchiPublished in: J. Chem. Inf. Model. (2007)
Keyphrases
- clustering algorithm
- optimization algorithm
- optimization method
- high accuracy
- cost function
- detection method
- unsupervised clustering
- hierarchical clustering
- clustering method
- dynamic programming
- unsupervised learning
- arbitrary shaped
- agglomerative hierarchical clustering
- neural network
- computational cost
- data clustering
- fuzzy clustering
- clustering procedure
- optimization process
- significant improvement
- evolution strategy
- geometric constraints
- high dimension space
- similarity matrix
- constrained optimization
- input data
- data points
- support vector machine
- em algorithm