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- Molecular Dynamics Simulations
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Classroom Contents
Benchmark and Critical Evaluation for ML Force Fields with Molecular Simulations
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- 1 - Intro
- 2 - Molecular Dynamics Simulations
- 3 - ML Force Fields
- 4 - Simulation with Force Fields
- 5 - Force/energy Prediction Error
- 6 - Considerations in MD Simulations
- 7 - Scientifically Motivated Metrics
- 8 - Can SOTA ML Force Fields Simulate Various MD Systems? Key Results
- 9 - Takeaways
- 10 - Beyond Force Fields: A Spectrum of MD Simulation Problems
- 11 - Q+A
