Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

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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, vol. 4, no. 2, pp. 268 - 276, 2018.