143 citations · 343 across the 8 of their papers we have counts for
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cs.LG2017★ 76 cited
Application of generative autoencoder in de novo molecular design
Thomas Blaschke, Marcus Olivecrona, Ola Engkvist +2
A major challenge in computational chemistry is the generation of novel molecular structures with desirable pharmacological and physiochemical properties. In this work, we investig…
cs.AI2017★ 7 cited
Molecular De Novo Design through Deep Reinforcement Learning
Marcus Olivecrona, Thomas Blaschke, Ola Engkvist +1
This work introduces a method to tune a sequence-based generative model for molecular de novo design that through augmented episodic likelihood can learn to generate structures wit…