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pip-tools huggingface_hub pydantic==2.10.6 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==4.41.2 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 ase==3.24.0 torch_nl==0.3 |