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MGCVAE_Multi-objective_Optimization

MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder

<a href="https://doi.org/10.1021/acs.jcim.2c00487">https://doi.org/10.1021/acs.jcim.2c00487</a>

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