Inherent limitations of linear additivity models for the estimation of carbon-13 NMR chemical shift values of polysubstituted benzenes: some new findings using the SCSD algorithm.
Lingran ChenWolfgang RobienPublished in: J. Chem. Inf. Comput. Sci. (1993)
Keyphrases
- dynamic programming
- estimation algorithm
- high accuracy
- computational cost
- linear complexity
- detection algorithm
- computational complexity
- probabilistic model
- np hard
- case study
- learning algorithm
- cost function
- optimal solution
- multiple models
- model fitting
- piecewise linear
- similarity measure
- bayesian framework
- optimization algorithm
- parameter estimation
- expectation maximization
- particle swarm optimization
- k means
- linear programming
- worst case
- standard deviation
- significant improvement
- learned models
- estimation accuracy
- search space
- parametric models
- simulated annealing
- segmentation algorithm
- convergence rate
- kalman filter
- monte carlo
- em algorithm