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arneschneuing / DiffSBDD

A Euclidean diffusion model for structure-based drug design.
MIT License
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About wandb #20

Closed pearl-rabbit closed 1 year ago

pearl-rabbit commented 1 year ago

Hello, I set the parameter mode of wandb to offline, because my machine does not have a network, but it will output "wandb: Network error (TransientException), entering retry loop" when epoch=24.How should I set up to avoid using the network and still use it to record information？ Another question is, why do I sample and analyze when epoch=24?

arneschneuing commented 1 year ago

Hi, thanks for your comment. I was not aware that the wandb offline mode is not working. Since it only seems to fail during sampling, I assume this is caused by the function that tries to upload a GIF to W&B. For now, you can probably avoid this error by changing the argument in this line and this line to wandb=None (similar to here). The animation will then not be accessible from your W&B console but it should still be saved in the log directory.

Regarding your second question, we decided to not evaluate the model at the end of each epoch because sampling a large number of molecules takes some time that we preferred to spend on training the model. If you want to change this behavior, however, you can modify the eval_epochs, visualize_sample_epoch and visualize_chain_epoch parameters. See here for an example.

pearl-rabbit commented 1 year ago

Thank you for your answer, it's very helpful for me.