/MolFM

Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"

Primary LanguagePython

Implementation for the paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"

Prerequisite

You will need to have a host machine with gpu, and have a docker with nvidia-container-runtime enabled.

Tip

  • This repo provide an easy to use script to install docker and nvidia-container-runtime, in ./MolFM/docker run sudo ./setup_docker_for_host.sh to setup your host machine.
  • You can also refer to install guide if you don't have them installed.

Quick start

Environment setup

Clone the repo with git clone,

git clone https://github.com/AlgoMole/MolFM.git

setup environment with docker,

cd ./MolFM/docker

make # a make is all you need

Note

  • The make will automatically build the docker image and run the container. with your host home directory mounted to the ${HOME}/home directory inside the container. highly recommended

  • If you need to setup the environment manually, please refer to files docker/Dockerfile, docker/asset/requirements.txt and docker/asset/apt_packages.txt.