joblib
numpy<2
pandas
scikit-learn
sympy
scipy>=1.10.1
rdkit

[dqc]
dqc
xitorch
torch==2.2.1
pylibxc2

[jax]
jax
jaxlib
dm-haiku
optax

[tensorflow]
tensorflow
tensorflow_probability
tensorflow_addons

[torch]
torch==2.2.1
torchvision
pytorch-lightning
dgl<2.2.1
dgllife
