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Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)

License: MIT License

Python 100.00%
molecular-representation-learning out-of-distribution

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imold's Issues

Can not reproduce the result on DrugOOD.

I ran your code on DrugOOD with 10 different seeds (0 ~ 9), but the results are significantly lower than those reported in your paper. For example, the ROC-AUC on ec50_assay and ec50_size are:

  • ec50_assay: 76.997 73.57 71.06 72.65 75.16 73.07 71.84 71.92 73.67 76.86
  • ec50_size : 61.71 61.93 60.12 61.95 62.50 61.92 57.81 62.97 61.85 64.20

these results are all below those reported in your paper.
I have used the same hyper-parameters provided in the Appendix. Does that mean your proposed method is sensitive to the random seed?
Thanks!

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