At 950 epochs, the best results on the zinc dataset are still more than 1.4, for a total of just 1,000 epochs

[QSNZNJING]

The experiment seems to have lost some code files，such as pygdataclass.py ...And what is returned in the SpecformerZINC model is a tuple with a different y size. But the above are not the most important, I do not know what is the problem, the code in zinc data set about 950 rounds, the effect is not improved at all, could you please provide a complete code?

[bdy9527]

Hi, there. Sorry that I mis-merged the loss functions of ZINC, PCBA, and HIV.

You can replace the following code

y_idx = y == y
loss = loss_fn(logits.to(torch.float32)[y_idx], y.to(torch.float32)[y_idx])

with

loss = loss_fn(logits.squeeze()，y)

for the ZINC dataset. And you will see the correct results.

Here is part of my training log: