https://github.com/networks-learning/nevae

Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019
https://github.com/networks-learning/nevae

deep-learning drug-design drug-discovery graphs machine-learning

Last synced: about 5 hours ago
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Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019

• Host: GitHub
• URL: https://github.com/networks-learning/nevae
• Owner: Networks-Learning
• Created: 2018-06-01T07:53:21.000Z (over 6 years ago)
• Default Branch: master
• Last Pushed: 2019-11-22T10:35:32.000Z (almost 5 years ago)
• Last Synced: 2024-04-16T02:14:56.419Z (7 months ago)
• Topics: deep-learning, drug-design, drug-discovery, graphs, machine-learning
• Language: Python
• Homepage:
• Size: 3.8 MB
• Stars: 54
• Watchers: 9
• Forks: 14
• Open Issues: 3
• Metadata Files:
  • Readme: README.md

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README

        
# Designing Random Graph Models Using Variational Autoencoders With Applications to Chemical Design

Paper : https://arxiv.org/pdf/1802.05283.pdf

## Required packages

-`tensorflow 1.4.1`

-`rdkit >= 2016.03.4`

-`networkx 2.0`

## Quick Overview

`nevae` code for the paper : https://aaai.org/ojs/index.php/AAAI/article/view/3903

`nevae_rl` consists code for property oriented decoding mechanism

## Follow the README of each folder