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Machine learning for DFT...for molecules!
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Classroom Contents
Predicting Energies from Electron Densities - Machine Learning for Reactive Molecular Dynamics
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- 1 Intro
- 2 Motivation Generating Free Energy Surfaces
- 3 Motivation Calculating Observables
- 4 Machine Leaming Molecular Energies
- 5 Energies via Electron Densities: DFT
- 6 Machine learning electron densities
- 7 Machine learning for DFT...for molecules!
- 8 Machine learning for DFT...for Hy
- 9 Machine learning for DFT: HO
- 10 Sampling strategy for training geometries
- 11 Machine learning for DFT. benzene
- 12 Machine learning for DFT. ethane
- 13 Machine learning for DFT malonaldehyde
- 14 Overlap of test and training data
- 15 Future directions (happening now!)
