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Implement ZINC Evaluation Metrics #4

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caio-freitas opened this issue Jul 9, 2024 · 0 comments

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caio-freitas commented Jul 9, 2024

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)

caio-freitas mentioned this issue

code for train and eval part #3

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