GuacaMol: Benchmarking Models for De Novo Molecular Design

22 Nov 2018Nathan BrownMarco FiscatoMarwin H. S. SeglerAlain C. Vaucher

De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in many application areas, models for molecular design based on neural networks appeared recently and show promising results... (read more)

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