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AlgoMole / MolFM

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