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Machine learning for DFT.. for molecules!
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Classroom Contents
Molecular Electron Densities via Machine Learning - IPAM at UCLA
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- 1 Intro
- 2 Acknowledgements
- 3 Introduction: Generating Free Energy Surfaces
- 4 Motivation: Generating Free Energy Surfaces
- 5 Motivation: Calculating Observables
- 6 Machine Learning for Molecular Dynamics
- 7 Machine leaming electron densities
- 8 Machine learning for DFT.. for molecules!
- 9 Training using nuclear coordinates vs. densities
- 10 Sampling strategy for training geometries
- 11 Machine learning for DFT malonaldehyde
- 12 Overlap of test and training data
- 13 Machine leaming for DFT+
- 14 A-learning for coupled cluster (via DFT)
- 15 A-learning for coupled cluster optimizations
- 16 Molecular dynamics with coupled cluster energies?
- 17 MD using combined models
- 18 Machine leaming for molecular systems
