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Journal of Cheminformatics· 2017Q1

Molecular de-novo design through deep reinforcement learning

Marcus Olivecrona, Thomas Blaschke, Ola Engkvist, Hongming Chen

Short summary

A deep reinforcement learning model generates novel molecules with specific desired properties, achieving >95% predicted activity against the dopamine D2 receptor in one test.

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Field: Mechanical Engineering

Mechanical EngineeringEngineering