-
Notifications
You must be signed in to change notification settings - Fork 107
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
code problem #188
Comments
you can refer to this. |
Another question, when I use unimol_tools to fine tune the tox21 dataset, my code looks like this: clf = MolPredict(load_model='/home/zhuyifeng/gitcode/Uni-Mol-main/unimol_tools/unimol_tools/exp') After data processing my training set is as follows: SMILES,TARGET1,TARGET2,TARGET3,TARGET4,TARGET5,TARGET6,TARGET7,TARGET8,TARGET9,TARGET10,TARGET11,TARGET12 My test set is as follows: SMILES,TARGET1,TARGET2,TARGET3,TARGET4,TARGET5,TARGET6,TARGET7,TARGET8,TARGET9,TARGET10,TARGET11,TARGET12 1.But in the process of fine-tuning the training there is a loss value of a very small negative number, and there is an error reported: ValueError: multi_class must be in ('ovo', 'ovr'), please ask how to solve it! 2.Before this I fine-tuned BBBP, BACE, ClinTox, according to the code result 'auroc' is 0.737, 0.85, 0.868 is a little different from the result 0.729, 0.857, 0.919 in the uni-mol paper, the first two classification tasks are almost the same as the paper result, but the latter one has a big difference, is it because of the hyperparameters? 3.Generating molecular conformations during training when using the SIDER dataset is very slow and feels stuck
Here is the code to fine-tune the regression task:
|
I noticed that you used the generation of 3d molecular conformations in conformer.py in the data folder in mol_tools, but it seems that 1 is generated for each molecular conformation, but in the uni-mol paper you mentioned that each molecule is generated 11 conformations. Where is the relevant code? If there is any, please point it out to me. Thank you.
The text was updated successfully, but these errors were encountered: