27 Mar 2018

ICLR 2018

Authors: Daniel Neil, Marwin Segler, Laura Guasch, Mohamed Ahmed, Dean Plumbley, Matthew Sellwood, Nathan Brown


The essence of molecular design is to effectively fulfill a molecular property profile that is desirable as a drug. In this paper we consider a number of different generative models for the design of new molecular structures the satisfy specific multiple objectives that are desirable for a particular drug discovery project. In addition to the evaluation of multiple generative models, we also presented as part of this work a benchmarking dataset to the community with the aim to provide an objective set to evaluate other new de novo molecular design models appropriately

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