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Coarse Graining Auto-Encoding Framework
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Classroom Contents
End-to-End Learning and Auto-Differentiation - Forces, Uncertainties, Etc.
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- 1 Intro
- 2 Virtuous cycle for design
- 3 Quick thoughts on Emergence
- 4 Excited State potentials
- 5 Uncertainty and active learning
- 6 Adversarial Attacks on Interatomic potentials
- 7 Rev-MD17 uncertainty
- 8 Testing the potential - is this emergence?
- 9 More on Pair potentials
- 10 DiffSim for barrier crossing
- 11 Issues and tools needed
- 12 Coarse Graining Auto-Encoding Framework
- 13 CG of molecular liquids
- 14 Equivariant generative decoder
- 15 GenZProt
- 16 Reconstruction vs Generation
