https://github.com/deepchem/jaxchem

JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling
https://github.com/deepchem/jaxchem

Last synced: about 2 months ago
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JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling

• Host: GitHub
• URL: https://github.com/deepchem/jaxchem
• Owner: deepchem
• Created: 2020-05-11T18:54:41.000Z (over 4 years ago)
• Default Branch: master
• Last Pushed: 2020-07-15T05:02:21.000Z (about 4 years ago)
• Last Synced: 2024-07-04T02:13:07.726Z (3 months ago)
• Language: Python
• Homepage: https://jaxchem.readthedocs.io/en/latest/
• Size: 119 KB
• Stars: 74
• Watchers: 7
• Forks: 9
• Open Issues: 1
• Metadata Files:
  • Readme: README.md

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README

        
# JAXChem

[![](https://github.com/deepchem/jaxchem/workflows/main/badge.svg)](https://github.com/deepchem/jaxchem/actions?query=workflow%3Amain)

[![Documentation Status](https://readthedocs.org/projects/jaxchem/badge/?version=latest)](https://jaxchem.readthedocs.io/en/latest/?badge=latest)

[Documentation](https://jaxchem.readthedocs.io/en/latest/)

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](https://summerofcode.withgoogle.com/projects/#4840359860895744).

## (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](https://github.com/google/jax/tree/jax-v0.1.69#installation).  

After installing JAX, please run the following commands.

```bash

// install jaxchem

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

```

### docker installation

Please run the following commands.

```bash

$ git clone https://github.com/deepchem/jaxchem.git

$ cd jaxchem

$ docker build . -t jaxchem

```