most citedFaster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES

20 citations

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2 papers

physics.chem-ph2022★ 20 cited

Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES

Esben Jannik Bjerrum, Christian Margreitter, Thomas Blaschke +1

Using generative deep learning models and reinforcement learning together can effectively generate new molecules with desired properties. By employing a multi-objective scoring fun…

cs.LG2022★ 4 cited

Autonomous Drug Design with Multi-Armed Bandits

Hampus Gummesson Svensson, Esben Jannik Bjerrum, Christian Tyrchan +2

Recent developments in artificial intelligence and automation support a new drug design paradigm: autonomous drug design. Under this paradigm, generative models can provide suggest…