3DInfomax
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HannesStark
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
Hello! Hope you are well! When I run inference on the included example, I get the following error: ``` ImportError: cannot import name 'DglPCQM4MDataset' from 'ogb.lsc' ``` obg is installed...
Hello, After reading the paper and part of the code (might be difficult for me to understand), I understand that you have a 3d model but not pre-trained, right? If...
Dear professor，I have some questions about the 3DInfomax. I want to get the evaluation metrics such as Precision，so I use the Function which you provided in your metric.py such as...
Hello, I am trying to fine-tune the pre-trained model you provided here runs/PNA_qmugs_NTXentMultiplePositives_620000_123_25-08_09-19-52/best_checkpoint_35epochs.pt with the tox21 dataset. I change the parameters in configs_clean/tune_freesolv.yml that set the target-dim as 12, which...
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Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.