Install ML4Chem

You can install ML4Chem from pip, conda or sources.


You can install ML4Chem and all its dependencies like NumPy, Pandas, Dask, and so on that are necessary for deploying this package. For a global installation, execute:

pip install "ml4chem"

If you want to install the application for your user:

pip install --user ml4chem


For conda installation, execute:

conda install ml4chem


  1. Clone the application:

    git clone
  2. Install the requirements:

    cd ml4chem
    pip install -r requirements.txt
  3. After requirements are installed, you can proceed to add ml4chem to your PYTHONPATH and PATH (to use the ml4chem command line tool). Add the following to your .bashrc or .zshrc: