caio-freitas / grapharm Goto Github PK

Thank you for sharing! Can you please provide the code for the eval code?
The current train code seems to provide only the model training part but not any metrics calculation process.

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)

Hello, thank you for the implementation. Could you direct me to the code that, once a model is trained, can generate new molecular graphs?

Hi! Thank's for your wonderful work!
I want to reproduce this coder for research, but I can't find the dataset you mentioned in the paper. Can you provide some of the dataset you used?
Thank you!

Thanks for your sharing!
And i found that some packages such as benchmark had not been uploaded to this repo, and there is no environment file .yaml either.