1. On the Art of Compiling and Using 'Drug-Like' Chemical Fragment Spaces
2. A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space
3. Wengong Jin , Regina Barzilay , and Tommi S Jaakkola . 2018 . Junction Tree Variational Autoencoder for Molecular Graph Generation . In Proceedings of the 35th International Conference on Machine Learning, {ICML} 2018 , Stockholmsmässan, Stockholm, Sweden, July 10--15 , 2018 (Proceedings of Machine Learning Research, Vol. 80), Jennifer G Dy and Andreas Krause (Eds.). PMLR, 2328--2337. http://proceedings.mlr.press/v80/jin18a.html Wengong Jin, Regina Barzilay, and Tommi S Jaakkola. 2018. Junction Tree Variational Autoencoder for Molecular Graph Generation. In Proceedings of the 35th International Conference on Machine Learning, {ICML} 2018, Stockholmsmässan, Stockholm, Sweden, July 10--15, 2018 (Proceedings of Machine Learning Research, Vol. 80), Jennifer G Dy and Andreas Krause (Eds.). PMLR, 2328--2337. http://proceedings.mlr.press/v80/jin18a.html
4. Evolutionary design of molecules based on deep learning and a genetic algorithm
5. Neuraldecipher – reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures