requirements.txt

# --------- pytorch --------- #
torch>=2.0.0
torchvision>=0.15.0
lightning>=2.0.0
torchmetrics>=0.11.4

# --------- hydra --------- #
hydra-core==1.3.2
hydra-colorlog==1.2.0
hydra-optuna-sweeper==1.2.0

#-------- chemrelated --------#
molfeat         # molecular featurizer
rdkit           # general molecule management
MoleculeACE     # evaluation suite for ACs
torch-geometric # MoleculeACE dependency
transformers    # MoleculeACE dependency

# --------- loggers --------- #
wandb
# neptune-client
# mlflow
# comet-ml
# aim>=3.16.2  # no lower than 3.16.2, see https://github.com/aimhubio/aim/issues/2550

# --------- others --------- #
rootutils     # standardizing the project root setup
pre-commit      # hooks for applying linters on commit
rich            # beautiful text formatting in terminal
pytest          # tests
# sh            # for running bash commands in some tests (linux/macos only)