Fine-tuning a model with moltox21 dataset - error

[zhaoyanpeng208]

Hello, I am trying to fine-tune the pre-trained model you provided here runs/PNA_qmugs_NTXentMultiplePositives_620000_123_25-08_09-19-52/best_checkpoint_35epochs.pt with the tox21 dataset. I change the parameters in configs_clean/tune_freesolv.yml that set the target-dim as 12, which is the classes in tox21. However, the model loss is nan.

[Epoch 1; Iter   150/  209] train: loss: nan
[Epoch 1; Iter   180/  209] train: loss: nan
[Epoch 1; Iter   180/  209] train: loss: nan
[Epoch 1; Iter   180/  209] train: loss: nan
[Epoch 1; Iter   180/  209] train: loss: nan
[Epoch 1; Iter   180/  209] train: loss: nan
...
ValueError: Input contains NaN, infinity or a value too large for dtype('float32').

1. Could you provide another .yml file with respect to classification problem such as tox21 or sider.
2. Could you provide the evaluation merics using for classification tasks such as aucroc or f1-score.

Thank you!

[happyzhanglol]

I have the same question. I want to check the evaluation mertrics using for classification such as aucroc in tox21. But I found that this mertric didn't be writen in this project.