Comments (2)
Hi, there is a typo in https://github.com/divelab/DIG/blob/dig/dig/threedgraph/method/run.py line 49. So the model didn't converge correctly. I have fixed it and you can try again. The hyperparameters are list in the supplementary of our paper. For SphereNet, it needs about 500 epochs to get the final results on QM9 and about 2000 epochs for MD17. For DimeNet++, you can follow their original hyperparameters here https://github.com/klicperajo/dimenet. Thanks.
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Thank you!
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