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

Genetic Optimisation of Training Sets for Improved Machine Learning Models of Molecular Properties

By Nick Browning

Genetic Optimisation of Training Sets for Improved Machine Learning Models of Molecular Properties

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