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Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics

Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics

Valence Labs via YouTube Direct link

- Conditional noarmalizing flows

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- Conditional noarmalizing flows

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Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics

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  1. 1 - Intro
  2. 2 - Molecular dynamics
  3. 3 - Datasets
  4. 4 - Conditional noarmalizing flows
  5. 5 - Atom transformer and kernel self-attention
  6. 6 - Augmented MCMC
  7. 7 - Batching the timewarp MCMC algorithm
  8. 8 - Training trajectories
  9. 9 - Timewarp MCMC
  10. 10 - Validation of new metastable states
  11. 11 - Summary
  12. 12 - Q+A

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