Networks-Learning / nevae

Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019

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

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