JAXChem

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

JAXChem requires the following packages.

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

Please run the following commands.

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

Name		Name	Last commit message	Last commit date
Latest commit History 96 Commits
.github/workflows		.github/workflows
archives/gcn		archives/gcn
docs		docs
examples/gcn_propery_prediction		examples/gcn_propery_prediction
jaxchem		jaxchem
notebooks		notebooks
scripts		scripts
tests		tests
.flake8		.flake8
.gitignore		.gitignore
.readthedocs.yml		.readthedocs.yml
Dockerfile		Dockerfile
README.md		README.md
requirements-docs.txt		requirements-docs.txt
requirements-jax.txt		requirements-jax.txt
requirements-tests.txt		requirements-tests.txt
requirements.txt		requirements.txt
setup.py		setup.py