Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method.
Araz JakalianBruce L. BushDavid B. JackChristopher I. BaylyPublished in: J. Comput. Chem. (2000)
Keyphrases
- statistical model
- probabilistic model
- mathematical model
- cost function
- high quality
- sensitivity analysis
- modeling method
- optimization model
- evaluation method
- parameter estimation
- analytical model
- prior knowledge
- em algorithm
- monte carlo simulation
- network model
- objective function
- prediction model
- linear regression
- study proposes
- test data
- hybrid method
- linear model
- preprocessing
- highly accurate
- markov model
- classification method
- reconstruction method
- energy function
- computationally efficient
- closed form
- optimization method
- classification algorithm
- computational model
- high accuracy
- theoretical analysis
- input data
- computational complexity
- image sequences
- autoregressive
- prior information
- pairwise
- high order
- artificial neural networks
- significant improvement
- support vector machine svm