Discrepancy for MOSES dataset evaluation protocol
qiyan98 opened this issue · comments
Hi,
I notice the number of molecules to generate for evaluation on MOSES dataset is 25000
, as specified in the config file.
DiGress/configs/experiment/moses.yaml
Line 17 in 150ca14
The number of molecues are also 25000
in your shared SMILES samples: https://github.com/cvignac/DiGress/blob/main/generated_samples/generated_smiles_moses.txt.
However, the original MOSES paper suggests using 30000
generated samples for evaluation.
Snapshot:
Source: https://arxiv.org/pdf/1811.12823.pdf#page=3
I'm new to this dataset and feel confused about the discrepancy. Can you explain why we choose 25000 instead of 30000?
Thanks,
Qi
If you check the code of MOSES, I think that internally it uses 20000 valid samples to compute metrics. Since we can get enough valid molecules by sampling 25k molecules, we did not sample more.
Got it. Thanks!