Decision functions from supervised machine learning algorithms as collective variables for accelerating molecular simulations.
Mohammad M. SultanVijay S. PandePublished in: CoRR (2018)
Keyphrases
- decision functions
- supervised machine learning algorithms
- decision rules
- decision function
- kernel classifiers
- feature space
- support vectors
- support vector
- variable selection
- multi class classification
- machine learning algorithms
- reinforcement learning
- training samples
- special case
- active learning
- pairwise
- learning environment