joblib
numpy>=1.21
pandas
scikit-learn
scipy
rdkit

[dqc]
dqc
xitorch
torch
pylibxc2

[jax]
jax
jaxlib
dm-haiku
optax

[tensorflow]
tensorflow
tensorflow_probability
tensorflow_addons

[torch]
torch
torchvision
pytorch-lightning
dgl
dgllife
