Modeling of molecular atomization energies using machine learning.
Matthias RuppAlexandre TkatchenkoKlaus-Robert MüllerO. Anatole von LilienfeldPublished in: J. Cheminformatics (2012)
Keyphrases
- machine learning
- pattern recognition
- explanation based learning
- data mining
- real time
- higher order
- machine learning algorithms
- artificial intelligence
- decision trees
- machine learning approaches
- inductive learning
- learning tasks
- supervised machine learning
- machine learning methods
- energy function
- graph cuts
- knowledge acquisition
- markov random field
- knowledge representation
- pairwise
- data analysis
- natural language
- multiscale
- computer vision
- learning algorithm