Coupling Matched Molecular Pairs with Machine Learning for Virtual Compound Optimization.
Samo TurkBenjamin MergetFriedrich RippmannSimone FullePublished in: J. Chem. Inf. Model. (2017)
Keyphrases
- machine learning
- global optimization
- machine learning methods
- machine learning approaches
- virtual environment
- optimization problems
- pattern recognition
- optimization algorithm
- inductive learning
- machine learning algorithms
- knowledge acquisition
- neural network
- optimization model
- data analysis
- optimization process
- computer vision
- optimization method
- augmented reality
- virtual world
- active learning
- information extraction
- knowledge discovery
- kernel methods
- pairwise
- artificial intelligence
- computational biology
- knowledge representation
- learning problems
- learning tasks
- computer science
- combinatorial optimization
- support vector machine
- supervised learning
- learning systems
- natural language processing
- text mining