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Direct steering of de novo molecular generation with descriptor conditional recurrent neural networks

Panagiotis-Christos Kotsias, Josep Arús‐Pous, Hongming Chen, Ola Engkvist, Christian Tyrchan, Esben Jannik Bjerrum

2020Nature Machine Intelligence261 citationsDOI

Topics & Concepts

Recurrent neural networkComputer scienceArtificial neural networkArtificial intelligenceDeep learningSimple (philosophy)Focus (optics)Machine learningEpistemologyPhysicsOpticsPhilosophyComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics
Direct steering of de novo molecular generation with descriptor conditional recurrent neural networks | Litcius