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Examining GNNs for Crystal Structures: Limitations and Opportunities for Capturing Periodicity

Examining GNNs for Crystal Structures: Limitations and Opportunities for Capturing Periodicity

Valence Labs via YouTube Direct link

- Graph Neural Networks

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- Graph Neural Networks

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Examining GNNs for Crystal Structures: Limitations and Opportunities for Capturing Periodicity

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  1. 1 - Intro
  2. 2 - Molecules vs. Crystals
  3. 3 - Representation of Crystal Structures
  4. 4 - Graph Neural Networks
  5. 5 - Global and Local Structural Descriptors
  6. 6 - Periodicity
  7. 7 - Pooling Function
  8. 8 - Summary and Conclusion
  9. 9 - Q&A and Discussion

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