The following pakages are required to run the code:
-
python==3.8.0
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pytorch==1.12.1
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cudatoolkit==11.3
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networkx==2.5
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rdkit==2023.3.1
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deepchem== 2.7.1
You can directly run the program after modifying the basic hyperparameters in the script example.sh
:
sh example.sh
Some code resources that we benefit from https://github.com/cedricvincentcuaz/TFGW, https://github.com/XiaoxinHe/TAPE