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Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019
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graphold
README.md
cell.py
cell.pyc
config.py
drawgraph.py
generate_erdos_renyi.py
layer.py
main.py
model.py
sample.py
utils.py

README.md

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

Command to learn model

python main.py --num_epochs 10 --learning_rate 0.0001 --log_every 5 --z_dim <z> --random_walk <k> --edges <e> --nodes <n> --graph_file <graph> --z_dir <zspace> --sample_file <sampledir> --out_dir <outputdir> > log.out

Command to sample graph

python sample.py --num_epochs 10 --learning_rate 0.0001 --log_every 5 --z_dim <z> --random_walk <k> --edges <e> --nodes <n> --graph_file <graph> --z_dir <zspace> --sample_file <sample> --out_dir <outputfile> > log.out

For real data please checkout the branch node_label

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