tencent-ailab / mdm Goto Github PK

Dear author, I tried to run the code for evaluating conditional generation on QM9（eval_conditional_qm9.py）, but I found the code didn't work. Could you update the code please~
Best regards!

Hello, you have done an excellent job. I have a simple question: why do you use pos_perturbed for the local_edge judgment instead of the original pos? In your paper, you mention that you aim to distinguish between covalent bonds and van der Waals forces using local_edge and global_edge. If you use pos_perturbed, wouldn't it make it difficult to accurately differentiate between the two?

Hello, what could be the possible reason for this?
AttributeError: 'EGNNSparse' object has no attribute '__collect__'

Hello, thank you for sharing your code. I encountered some issues while running it and would appreciate your assistance. I noticed that the provided code includes commands for running unconditional generation tasks but lacks commands for conditional generation. Could you please provide the corresponding commands for conditional generation to help us run the code more effectively? Thank you.

Dear Authors,

How long does your method need to train?

Hi, thanks for your code, it's great : )
I got an error when running the test and eval command in README.md: python test_eval.py --ckpt <checkpoint> --sampling_type generalized --w_global_pos 1 -- w_global_node 1 --w_local_pos 4 --w_local_node 5.
the error is as follows:
Traceback (most recent call last):
File "/data/0shared/xxx/xxx/MDM/eval.py", line 69, in retrieve_qm9_smiles
with open(file_name, 'rb') as f:
FileNotFoundError: [Errno 2] No such file or directory: '../qm9/temp/qm9_smiles.pickle'

Hope you'll help me with it, thanks a lot!!!

Hi, thanks for this wonderful work! Would you like to release pre-trained checkpoints for QM9 and GeomDrug?

Dear Authors,

When I run your code, there exists an error:

KeyError: 'positions is not a file in the archive'