Pytorch implementation of the paper Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules by:

• Rafa Gómez-Bombarelli
• David Duvenaud
• José Miguel Hernández-Lobato
• Jorge Aguilera-Iparraguirre
• Timothy Hirzel
• Ryan P. Adams
• Alán Aspuru-Guzik

References

Portions of the code have been re-used from the following repositories:

• topazape/molecular-VAE
• maxhodak/keras-molecules
• cxhernandez/molencoder