Uncertainty-aware RL for chemical language models raises true hit rate from 0.5 to 0.75 by favoring low-uncertainty regions during optimization.
Acegen: Reinforcement learn- ing of generative chemical agents for drug discovery.Journal of Chemical Information and Modeling, 64(15): 5900–5911, August 2024
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Uncertainty-aware reinforcement learning for chemical language models
Uncertainty-aware RL for chemical language models raises true hit rate from 0.5 to 0.75 by favoring low-uncertainty regions during optimization.