Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model.
Carsten G. StaackeSimon WengertChristian KunkelGábor CsányiKarsten ReuterJohannes T. MargrafPublished in: Mach. Learn. Sci. Technol. (2022)
Keyphrases
- prediction model
- machine learning
- statistical model
- predictive model
- three dimensional
- computational model
- high level
- objective function
- mathematical model
- computationally efficient
- formal model
- machine learning algorithms
- high order
- kernel methods
- neural network model
- parameter estimation
- lower order
- machine learning methods
- neural network
- semi supervised
- support vector machine
- active learning
- computer vision
- artificial intelligence
- data mining