flow matching for retrosynthesis
Install the python libraries in the requirements folder.
In the flow_retro directory, install retflow locally using
pip install -e .
Set the following environment variables:
export RETRO_WORKSPACE=~/workspace
export RETRO_WANDB_ENABLE=true
export RETRO_WANDB_MODE=offline
export RETRO_WANDB_PROJECT=testing
export RETRO_WANDB_ENTITY=wandb_entity
If you are not using wandb then set '''RETRO_WANDB_ENABLE=False'''. On Windows OS use SETX instead of export.
Experiment files are located in the experiment folder. To run the experiments defined in an experiment file on a machine, use the following command
python [experiment_file].py --local
For example, to train a RetroProdFlow model, run the following experiment file,
cd retroflow
python ./src/retflow/exps/discrete_fm/product/product_baseline.py --local
If you are running on a SLURM cluster with multiple GPUs then run
python ./src/retflow/exps/discrete_fm/product/product_baseline.py --slurm --ddp