High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning.
Oliver T. UnkeDebasish KonerSarbani PatraSilvan KäserMarkus MeuwlyPublished in: Mach. Learn. Sci. Technol. (2020)
Keyphrases
- machine learning
- high dimensional
- three dimensional
- molecular dynamics
- machine learning methods
- pattern recognition
- energy consumption
- multi dimensional
- free form
- information extraction
- text classification
- low dimensional
- dimensionality reduction
- knowledge acquisition
- parameter space
- learning systems
- active learning
- text mining
- high dimensionality
- data mining
- minimum energy
- computer science
- computational biology
- surface reconstruction
- energy minimization
- range data
- computer vision
- knowledge discovery
- support vector machine
- similarity search
- kernel function
- decision trees
- nearest neighbor