This project forked from mhlee216/mgcvae
Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jcim.2c00487)
https://doi.org/10.1021/acs.jcim.2c00487
Myeonghun Lee+, Kyoungmin Min*
Journal of Chemical Information and Modeling
cd ./code/
python cvae.py --dataset ../data/ZINC_logP_MR_sample.csv --data 10000 --size 10 --epochs 200 --gen 5000
python cvae.py --data 1363452 --size 16 --gen 10000
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