Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity.
Xingyi GuanJoseph P. HeindelTaehee KoChao YangTeresa Head-GordonPublished in: Nat. Comput. Sci. (2023)
Keyphrases
- machine learning
- pattern recognition
- surface reconstruction
- text mining
- computational intelligence
- machine learning approaches
- statistical methods
- energy consumption
- machine learning algorithms
- knowledge acquisition
- natural language processing
- d objects
- learning algorithm
- artificial intelligence
- three dimensional
- decision trees
- knowledge representation
- computer vision
- minimum energy
- smooth surfaces
- object surface
- inductive learning
- range data
- learning problems
- machine learning methods
- computer science
- text classification
- data mining
- expert systems
- viewpoint