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Implement ZINC Evaluation Metrics #4

@caio-freitas

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@caio-freitas

The evaluation metrics for the ZINC dataset are still to be implemented in this project.

The repository https://github.com/cvignac/DiGress/tree/main/src/metrics contains implementations of multiple metrics for molecule predictions, such as

  • Validity
  • Uniqueness
  • NSPDK (Neighborhood Subgraph Pairwise Distance Kernel)
  • FCD (Frechet ChemNet Distance)

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