hwwang55 / MolR

Chemical-Reaction-Aware Molecule Representation Learning
MIT License
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Does the small batch size work? #8

Closed hhhhzzzzz closed 1 year ago

hhhhzzzzz commented 1 year ago

Hi, Thanks for your great work.

I'd like to know whether the small batch size (such as 16, 32, 64, etc.) works.

Thanks!

hwwang55 commented 1 year ago

Thanks for your interest in our work! Please look at Figure 5c for the results on batch size. Small batch sizes (32, 64) will harm the model performance (0.90 -> 0.84).

hhhhzzzzz commented 1 year ago

Thanks for your interest in our work! Please look at Figure 5c for the results on batch size. Small batch sizes (32, 64) will harm the model performance (0.90 -> 0.84).

My apologies for overlooking this part. I've noticed that the required GPU memory increases as the batch size grows. It might be necessary for me to modify the code to accommodate a multi-GPU setup.