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

Required packages

-tensorflow 1.4.1

-rdkit >= 2016.03.4

-networkx 2.0

nevae code for the paper : https://aaai.org/ojs/index.php/AAAI/article/view/3903 nevae_rl consists code for property oriented decoding mechanism

Name		Name	Last commit message	Last commit date
Latest commit History 15 Commits
Firefly_Al42-_nonplannar.py		Firefly_Al42-_nonplannar.py
Firefly_Al_42-_plannar.py		Firefly_Al_42-_plannar.py
INS		INS
Metal catalyzed C-H bond activation		Metal catalyzed C-H bond activation
README.md		README.md
anneal.py		anneal.py
awk_tutorial.pdf		awk_tutorial.pdf
bh.py		bh.py
char_rnn_classification.ipynb		char_rnn_classification.ipynb
genRandStrucInit_B5.cpp		genRandStrucInit_B5.cpp
kick		kick
kick.c		kick.c
nevae.zip		nevae.zip
nevae_3d.zip		nevae_3d.zip
nevae_rl.zip		nevae_rl.zip
program.awk		program.awk
pso_parallel_B5.cpp		pso_parallel_B5.cpp
pso_serial_B5.cpp		pso_serial_B5.cpp
sa.py		sa.py
seq2seq_translation.ipynb		seq2seq_translation.ipynb