Combined ab initio/empirical approach for optimization of Lennard-Jones parameters for polar-neutral compounds.
I-Jen ChenDaxu YinAlexander D. MacKerell Jr.Published in: J. Comput. Chem. (2002)
Keyphrases
- optimization algorithm
- parameter optimization
- maximum likelihood
- input parameters
- theoretical analysis
- machine learning
- highly non linear
- fine tuning
- image sequences
- parameter selection
- parameter values
- global optimization
- sensitivity analysis
- frequency domain
- parameter estimation
- expectation maximization
- differential evolution
- optimization process
- empirical data
- optimization model
- experimental data
- analytical models
- feature vectors
- response surface