Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space.
Lixue ChengJiace SunThomas F. Miller IIIPublished in: CoRR (2022)
Keyphrases
- unsupervised clustering
- machine learning
- supervised classification
- drug discovery
- k means
- clustering algorithm
- semi supervised clustering
- clustering method
- image segmentation
- principal component analysis
- graph cuts
- data mining
- data analysis
- pattern recognition
- feature selection
- supervised learning
- active learning
- machine learning algorithms
- chemical reactions
- information extraction
- computational intelligence
- unsupervised learning
- semi supervised learning
- learning tasks
- document clustering
- natural language
- information retrieval