PS-VAE

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Can PS deal with non-connected graph?

2

Great work! But I have some questions: In ChEBI, some molecules are non-connected, such as `O=C1O[C@H]([C@H](O)CO)C([O-])=C1O.[Na+]` where Na+ is an isolated ion. So I wonder if PS is able to...

Lyu6PosHao

Errors in property iteration

9

Dear author, Hi. When running train.py for qm9 dataset, I met the following errors. > Traceback (most recent call last): File "D:\PaperCode\PS-VAE\src\train.py", line 133, in config = {**common_config(args), **encoder_config(args, vocab),...

lajictw

ValueError: The provided lr scheduler "<torch.optim.lr_scheduler.LambdaLR object at 0x7fda400bdee0>" is invalid

4

Hi @kxz18 , I am trying to run your repo locally. I have the same package versions of the libraries you are using and I am getting `File ".../lib/python3.9/site-packages/pytorch_lightning/trainer/optimizers.py", line...

arunraja-hub

Train model on property other than LogP and QED

1

Hi, thanks so much for developing this amazing tool! I would really appreciate it if you could help me with an issue when I tried to apply it. In the...

Keyan719