Genetic Optimisation of Training Sets for Improved Machine Learning Models of Molecular Properties
Nicholas J. Browning
Overview
- Learning From Data
- Types of Learning
- The Kernel Method
- Applications to Chemistry
- Descriptors
- Problem Outline
- Database
- Genetic Algorithms
- Results & Discussion
- Future Directions
- Acknowledgements
Learning from Data
Regression
Classification
Clustering
Dimensionality Reduction
Application to Computational Chemistry
E(\{Z, R\}') = \sum_i{w}_i{\phi}_i(M_i(\{Z, R\}_i))
H\Psi = E\Psi
