# Core ML stack, pinned for reproducibility
torch==2.4.1
torch-geometric==2.6.1
torch-scatter==2.1.2
torch-sparse==0.6.18
numpy==1.26.4
scipy==1.13.1
scikit-learn==1.5.1

# Datasets / chemistry
ase==3.23.0
rdkit==2024.3.5
schnetpack==2.1.1

# Equivariant networks
e3nn==0.5.4
mace-torch==0.3.6

# Utilities
tqdm==4.66.4
hydra-core==1.3.2
omegaconf==2.3.0
matplotlib==3.9.1
pandas==2.2.2