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Machine Learning for Multi-Scale Molecular Simulation and Design

Machine Learning for Multi-Scale Molecular Simulation and Design

Valence Labs via YouTube Direct link

- Motivation

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- Motivation

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Machine Learning for Multi-Scale Molecular Simulation and Design

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  1. 1 - Intro
  2. 2 - Motivation
  3. 3 - Past efforts in accelerating MD
  4. 4 - Extending MD simulation scales
  5. 5 - Graph clustering coarse-graining
  6. 6 - Long time-integration step
  7. 7 - Simulation screening a large chemical space
  8. 8 - Experiments
  9. 9 - Spatio-temporal coarse graining tradeoffs
  10. 10 - Q+A

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