https://github.com/aksub99/molecular-vae

Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
https://github.com/aksub99/molecular-vae

cheminformatics chemistry deep-learning drug-discovery jupyter-notebook machine-learning materials-informatics materials-science molecular-structures natural-language-processing python pytorch variational-autoencoder

Last synced: 8 months ago
JSON representation

Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

• Host: GitHub
• URL: https://github.com/aksub99/molecular-vae
• Owner: aksub99
• License: mit
• Created: 2019-05-19T15:59:51.000Z (over 6 years ago)
• Default Branch: master
• Last Pushed: 2021-03-31T13:16:36.000Z (over 4 years ago)
• Last Synced: 2025-03-16T21:02:15.130Z (8 months ago)
• Topics: cheminformatics, chemistry, deep-learning, drug-discovery, jupyter-notebook, machine-learning, materials-informatics, materials-science, molecular-structures, natural-language-processing, python, pytorch, variational-autoencoder
• Language: Jupyter Notebook
• Homepage:
• Size: 2.92 MB
• Stars: 65
• Watchers: 4
• Forks: 16
• Open Issues: 3
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

          
# Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules  

[![MIT

license](https://img.shields.io/badge/License-MIT-blue.svg)](https://lbesson.mit-license.org/)

[![made-with-python](https://img.shields.io/badge/Made%20with-Python-1f425f.svg)](https://www.python.org/)

Pytorch implementation of the paper [**Automatic Chemical Design Using a

Data-Driven Continuous Representation of

Molecules**](https://pubs.acs.org/doi/10.1021/acscentsci.7b00572) by:

 * Rafa Gómez-Bombarelli

 * David Duvenaud

 * José Miguel Hernández-Lobato

 * Jorge Aguilera-Iparraguirre

 * Timothy Hirzel

 * Ryan P. Adams

 * Alán Aspuru-Guzik

# References

Portions of the code have been re-used from the following repositories:

 * [topazape/molecular-VAE](https://github.com/topazape/molecular-VAE)

 * [maxhodak/keras-molecules](https://github.com/maxhodak/keras-molecules)

 * [cxhernandez/molencoder](https://github.com/cxhernandez/molencoder)