small molecule

Offline RL for generative design of protein binders
We develop an offline Reinforcement learning approach to generate new small molecules conditioned on a given target structure.
Denis Tarasov, Ulrich A. Mbou Sob, Miguel Arbesú Andrés, Nima Siboni, Sebastien Boyer, Marcin Skwark, Andries Smit, Oliver Bent, Arnu Pretorius
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Offline RL for generative design of protein binders