Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s.
Joel WahlJoël FreyssModest von KorffThomas SanderPublished in: J. Cheminformatics (2019)
Keyphrases
- error rate
- window size
- computational cost
- gold standard
- evaluation process
- high accuracy
- maximum likelihood
- sensitivity analysis
- bias variance
- root mean square error
- parameter tuning
- highly accurate
- prediction accuracy
- data sets
- evaluation method
- parameter estimation
- trade off
- accuracy rate
- computational complexity
- genetic algorithm
- data mining
- estimated parameters
- tuning parameters
- neural network