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- Lennard Jones Toy Example: Posterior Modes
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Classroom Contents
Training Neural Network Potentials: Bayesian and Simulation-based Approaches
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- 1 - Intro and Overview
- 2 - Outline: Training Neural Network Potentials
- 3 - Force Matching
- 4 - Relative Entropy Minimization
- 5 - Prior Potential: Delta Learning for GNN Potentials
- 6 - CG Water Model
- 7 - CG Alanine Dipeptide
- 8 - Bottom-Up/Top-Down Training
- 9 - Diferentiable Trajectory Reweighing DiffTRe
- 10 - Coarse-Grained Model of Water
- 11 - The Need for Uncertainty Quantification
- 12 - Lennard Jones Toy Example: Posterior Modes
- 13 - Summary and Outlook
- 14 - Q+A
