Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations.
Patrick BleizifferKay SchallerSereina RinikerPublished in: J. Chem. Inf. Model. (2018)
Keyphrases
- machine learning
- high quality
- quantum mechanics
- low quality
- supervised learning
- knowledge acquisition
- text classification
- information extraction
- three dimensional
- artificial intelligence
- data analysis
- active learning
- knowledge representation
- decision trees
- learning algorithm
- machine learning and data mining
- computer vision
- machine learning algorithms
- machine learning methods
- computational biology
- quantum evolutionary algorithm
- quantum computation
- explanation based learning
- machine learning approaches
- highly accurate
- learning tasks
- statistical methods
- information systems
- data mining
- ground truth
- computer science