requirements.txt

pip-tools
huggingface_hub==0.25.2
matplotlib==3.9.2
numpy>=1.26.1, <2.0.0
scipy>=1.12.0
torch>=2.1.0
torchinfo>=1.8.0
torch-geometric>=2.3.1
pandas>=1.5.3
pyarrow>=14.0.1
scikit-learn>=1.5.0
xgboost==1.6.2
rdkit>=2024.3.5
networkx>=2.8
datasets>=2.13.1
evaluate>=0.4.0
selfies>=2.1.0
gradio==3.41.0
transformers==4.38.1
requests>=2.32.2
urllib3>=2.2.2
aiohttp>=3.10.2
zipp>=3.19.1
umap-learn
torch-optimizer
tqdm>=4.66.4
pandas==2.2.3
mordred