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Description
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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