Drug Design

Human-in-the-loop assisted de novo molecular design
A de novo molecular design workflow can be used together with technologies such as reinforcement learning to navigate the chemical …
Iiris Sundin, Alexey Voronov, Haoping Xiao, Kostas Papadopoulos, Esben Jannik Bjerrum, Markus Heinonen, Atanas Patronov, Samuel Kaski, Ola Engkvist
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