torch==2.1.0
torch_geometric==2.3.1
matplotlib==3.7.1
networkx==2.8.7
numpy==1.23
pandas==1.4
scipy==1.11.0
setuptools==68.0.0
tqdm==4.65.0
rdkit==2023.09.6
optuna==4.2.1
scikit-learn==1.6.1

[pyg]
pyg_lib
torch_scatter
torch_sparse
torch_cluster
torch_spline_conv
