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.
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/jaxchemPlease run the following commands.
$ git clone https://github.com/deepchem/jaxchem.git
$ cd jaxchem
$ docker build . -t jaxchem