Comments (3)
yuyangw
commented on July 21, 2024
Hi Lixin,
Thanks for your interest in our work. The iMolCLR paper is now under review. We'll release the code as soon as the paper gets published.
Best
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colormeblue1013
commented on July 21, 2024
Thanks. Looking forward to it!
Just one more question about the experiments. I saw you mentioned "The model is trained with batch size 512 for the total 50 epochs" in the MolCLR paper. But I'm curious about how much time it cost you to pretrain the MolCLR/iMolCLR model and how many GPUs you used.
Many thanks.
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yuyangw
commented on July 21, 2024
It takes 3-4 days to pre-train MolCLR on a single RTX 6000 and iMolCLR takes a bit longer. Hope this helps!
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Related Issues (20)
- questions about re-producing HOT 3
- Some issues about code in finetune.py? HOT 1
- l_pos and r_pos empty in nt_xent loss? HOT 1
- Scaffold Split MUV ROC-AUC of MUC Dataset HOT 1
- Random split for QM9 HOT 1
- Reproducing benchmark results on the SIDER dataset HOT 2
- Discussion on the three issues of the "Molecular Contrastive Learning of Representations via Graph Neural Networks" HOT 4
- Calculating the mean value for multi-target dataset in Table1 and Table2 HOT 1
- About QM9 HOT 1
- multi GPU trainging problem
- regression task reproduce HOT 1
- Problems of Investment of MolCLR Representation part HOT 8
- How to Get Chirality tag and BondDir for canonical smiles HOT 1
- Some questions about finetune HOT 3
- Abstract Class Error Message HOT 6
- How to get the representation file
- Cannot reproduce the results on serveral datasets shown in the paper.
- Is there a bug in dataset_test.py?
- Questions about Calculating ROC-AUC of MUV Dataset HOT 2
- Questions about experimental results of Strategies for pre-training graph neural networks HOT 1
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