Conditional Monge Gap

An extension of the Monge Gap, an approach to estimate transport maps conditionally on arbitrary context vectors. It is based on a two-step training procedure combining an encoder-decoder architecture with an OT estimator. The model is applied to 4i and scRNA-seq datasets.

Installation from PyPI

You can install this package as follows

pip install cmonge

Development setup & installation

If you would like to contribute to the package, we recommend to install gt4sd in editable mode inside your virtual environment. The package environment is managed poetry. The code was tested in Python 3.10.

pip install poetry
git clone [email protected]:AI4SCR/conditional-monge.git
cd cmonge
poetry install -v

If the installation was successful you can run the tests using pytest

poetry shell # activate env
pytest

Data

The preprocessed version of the Sciplex3 and 4i datasets can be downloaded here.

Example usage

You can find example config in configs/conditional-monge-sciplex.yml. To train an autoencoder model:

from cmonge.datasets.conditional_loader import ConditionalDataModule
from cmonge.trainers.ae_trainer import AETrainerModule
from cmonge.utils import load_config


config_path = Path("configs/conditional-monge-sciplex.yml")
config = load_config(config_path)
config.data.ae = True

datamodule = ConditionalDataModule(config.data, config.condition)
ae_trainer = AETrainerModule(config.ae)

ae_trainer.train(datamodule)
ae_trainer.evaluate(datamodule)

To train a conditional monge model:

from cmonge.datasets.conditional_loader import ConditionalDataModule
from cmonge.trainers.conditional_monge_trainer import ConditionalMongeTrainer
from cmonge.utils import load_config

config_path = Path("configs/conditional-monge-sciplex.yml")
logger_path = Path("logs")
config = load_config(config_path)

datamodule = ConditionalDataModule(config.data, config.condition)
trainer = ConditionalMongeTrainer(jobid=1, logger_path=logger_path, config=config.model, datamodule=datamodule)

trainer.train(datamodule)
trainer.evaluate(datamodule)

Older checkpoints loading

If you want to load model weights of older checkpoints (cmonge-{moa, rdkit}-ood or cmonge-{moa, rdkit}-homogeneous), make sure you are on the tag cmonge_checkpoint_loading.

git checkout cmonge_checkpoint_loading

Citation

If you use the package, please cite:

@inproceedings{
  harsanyi2024learning,
  title={Learning Drug Perturbations via Conditional Map Estimators},
  author={Benedek Harsanyi and Marianna Rapsomaniki and Jannis Born},
  booktitle={ICLR 2024 Workshop on Machine Learning for Genomics Explorations},
  year={2024},
  url={https://openreview.net/forum?id=FE7lRuwmfI}
}