GitHub - deepchem/jaxchem: JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling (original) (raw)

JAXChem

Documentation

JAXChem is a JAX-based deep learning library for complex and versatile chemical modelings.
We welcome to contribute any chemical modelings with JAX.

NOTE : This is a 2020 GSoC project with Open Chemistry. Please confirm the details from here.

(WIP) Installation

pip installation

JAXChem requires the following packages.

• JAX (jax==0.1.69, jaxlib==0.1.47)
• Haiku (==0.0.1)
• typing-extensions (>=3.7.4)

First, you have to install JAX. Please confirm how to install JAX here.
After installing JAX, please run the following commands.

// install jaxchem $ pip install git+https://github.com/deepchem/jaxchem

docker installation

Please run the following commands.

$ git clone https://github.com/deepchem/jaxchem.git $ cd jaxchem $ docker build . -t jaxchem