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JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling

Home Page: https://jaxchem.readthedocs.io/en/latest/

Dockerfile 1.28% Python 67.44% Shell 0.07% Jupyter Notebook 31.21%

jaxchem's Introduction

JAXChem

Documentation Status

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

jaxchem's People

Contributors

nissy-dev avatar rbharath avatar

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