Automatic chemical design using a data-driven continuous representation of molecules

R. Gómez-Bombarelli, Wei, J. N., Duvenaud, D., Hernández-Lobato, J. Miguel, Sánchez-Lengeling, B., Sheberla, D., Aguilera-Iparraguirre, J., Hirzel, T. D., Adams, R. P., and Aspuru-Guzik, A., Automatic chemical design using a data-driven continuous representation of molecules, ACS Central Science, p. acscentsci.7b00572, 2016.