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

7 Oct 2016Rafael Gómez-BombarelliJennifer N. WeiDavid DuvenaudJosé Miguel Hernández-LobatoBenjamín Sánchez-LengelingDennis SheberlaJorge Aguilera-IparraguirreTimothy D. HirzelRyan P. AdamsAlán Aspuru-Guzik

We report a method to convert discrete representations of molecules to and from a multidimensional continuous representation. This model allows us to generate new molecules for efficient exploration and optimization through open-ended spaces of chemical compounds... (read more)

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