torch==1.12.1
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