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Machine learning method
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Classroom Contents
Fast Electron Density Estimation of Molecules, Liquids, and Solids Using Neural Networks
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- 1 Intro
- 2 Background
- 3 Screening funnel
- 4 Machine learning method
- 5 Neural networks
- 6 Different representations of molecules
- 7 Cooler Matrix
- 8 Graphs
- 9 Graph network
- 10 Edge States
- 11 Directionality
- 12 Evaluation
- 13 Problems
- 14 Summary
- 15 Error metric
- 16 Outliers
- 17 Runtime
- 18 Energy errors
- 19 Conclusion
- 20 Models
- 21 Crossover
