Datasets:
| # Core ML | |
| numpy==1.26.4 | |
| pandas==2.2.3 | |
| scipy==1.15.1 | |
| scikit-learn==1.6.1 | |
| # Graph libraries | |
| torch-geometric==2.6.1 | |
| dgl==2.1.0 | |
| # Chemistry | |
| rdkit==2024.9.4 | |
| biopython==1.85 | |
| # Sequence / embedding utils | |
| esm>=1.0.5 | |
| # Logging / utils | |
| tqdm==4.67.1 | |
| pyyaml==6.0.2 | |
| matplotlib==3.10.0 | |
| seaborn==0.13.2 | |
| # Additional libraries used in code | |
| einops==0.8.0 | |
| tensorboard | |
| pytorch-lightning>=2.2 | |
| statsmodels>=0.14 | |
| tabulate==0.9.0 | |
| pathlib2 | |
| # Optional (remove if unused) | |
| graphein==1.7.7 | |
| pyaaisc==1.2 | |
| # PyTorch must be installed manually | |
| # pip install torch torchvision torchaudio --index-url https://download.pytorch.org/whl/cu124 | |