GFlowNets for Biological Sequence Design

This repo contains code for the paper Biological Sequence Design with GFlowNets.

The code has been extracted from an internal repository of the Mila Molecule Discovery project. Original commits are lost here, but the credit goes to @MJ10 and @bengioe.

Setup

The code has been tested with Python 3.7 with CUDA 10.2 and CUDNN 8.0.

1. Install design-bench from our fork MJ10/design-bench. This fork only changes some dependencies and resolves some minor changes to make it compatible with our code. To install clone the repo and run pip install -e . in the directory where the repo is cloned.
2. Instal the clamp-common-eval library from MJ10/clamp-gen-data. This library handles the loading of the AMP data as well as oracles. To install clone the repo and run pip install -r requirements.txt && pip install -e . in the directory where the repo is cloned.
3. Run pip install -e requirements.txt in this directory to install the remaining packages.

Running the code

run_amp.py, run_gfp.py, and run_tfbind.py are the entry points for the experiments.

Please reach out to Moksh Jain, [email protected] for any issues, comments, questions or suggestions.