hicai-zju / imold Goto Github PK
View Code? Open in Web Editor NEWOfficial implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)
License: MIT License
Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)
License: MIT License
Line 93 in 6d24452
Thanks for sharing the codes!
But I am confused about one part: It seems that the projection layer in the Encoder isn't used anywhere in the code. Did I miss something?
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:
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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