Synergy and Complementarity between Focused Machine Learning and Physics-Based Simulation in Affinity Prediction.
Ann E. ClevesStephen R. JohnsonAjay N. JainPublished in: J. Chem. Inf. Model. (2021)
Keyphrases
- machine learning
- machine learning methods
- prediction accuracy
- prediction error
- learning algorithm
- pattern recognition
- recursive neural networks
- simulation models
- knowledge acquisition
- prediction model
- explanation based learning
- prediction algorithm
- data sets
- model selection
- text classification
- natural language processing
- supervised learning
- knowledge discovery
- active learning
- predictive modeling
- decision trees
- computer vision
- computational biology
- supervised machine learning
- semi supervised learning
- numerical simulations
- simulation study
- kernel methods
- deformable models
- machine learning algorithms
- pairwise
- genetic algorithm
- data mining