awslabs / dgl-lifesci

Python package for graph neural networks in chemistry and biology
Apache License 2.0
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pretrain models best architecture vs target #140

Closed thegodone closed 3 years ago

thegodone commented 3 years ago

Thanks for all the pretrain models but it's difficult to be sure what is the best to select. cause we don't have the split and cannot compute the real CV RMSE or ACC/ROC for a given dataset on testset.

Can you provide a rating of your best architecture for regression targets like ESOL , FreeSolv, etc (RMSE) and classification (ACC, ROC) ?

thanks

thegodone commented 3 years ago

I find a solution