A Universal Density Matrix Functional from Molecular Orbital-Based Machine Learning: Transferability across Organic Molecules.
Lixue ChengMatthew WelbornThomas F. Miller IIIPublished in: CoRR (2019)
Keyphrases
- machine learning
- molecular interactions
- molecular structure
- molecular structures
- machine learning methods
- learning algorithm
- chemical reactions
- pattern recognition
- learning systems
- machine learning algorithms
- data mining
- virtual screening
- explanation based learning
- machine learning approaches
- ligand docking
- decision trees
- computer vision
- computer science
- protein function prediction
- support vector machine
- active learning
- artificial intelligence
- feature selection
- three dimensional
- drug design
- text classification
- low rank
- learning tasks
- kernel methods
- information extraction
- natural language processing
- text mining
- model selection