An automated method to find transition states using chemical dynamics simulations.
Emilio Martínez-NúñezPublished in: J. Comput. Chem. (2015)
Keyphrases
- high accuracy
- preprocessing
- main contribution
- clustering method
- synthetic data
- fully automatic
- image processing
- detection method
- classification method
- experimental evaluation
- significant improvement
- optimization method
- objective function
- high precision
- dynamical systems
- evaluation method
- genetic algorithm
- transition model
- detection algorithm
- optimization algorithm
- support vector machine svm
- theoretical analysis
- computationally efficient
- edge detection
- support vector machine
- cost function
- k means
- multiresolution
- computational complexity
- similarity measure
- image segmentation