-f https://download.pytorch.org/whl/cpu/torch_stable.html
-f https://data.pyg.org/whl/torch-1.12.1+cpu.html
torch==1.12.1+cpu
torch-scatter==2.0.7
torch-sparse==0.6.9
torchvision==0.13.1 
torchaudio==0.12.1
# torch-scatter -f https://data.pyg.org/whl/torch-1.12.1+cpu.html
# torch-spline-conv -f https://data.pyg.org/whl/torch-1.12.1+cpu.html
# gt4sd>=1.0.0
# gradio>=3.9
# markdown-it-py>=2.1.0
# mols2grid>=0.2.0
# pandas>=1.0.0
# terminator @ git+https://github.com/IBM/regression-transformer@gt4sd