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Why enhanced sampling and collective variables?
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Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events
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- 1 Intro
- 2 Why enhanced sampling and collective variables?
- 3 Good collective variables (CVS) are critical for reaction rate calculations
- 4 Machine learned collective variables
- 5 Connecting committor functions to cross entropy loss
- 6 How does it work: SD extended Brown-Müller example
- 7 Another simple example: Alanine dipeptide
- 8 Summary
