Uncertainty-aware RL for chemical language models raises true hit rate from 0.5 to 0.75 by favoring low-uncertainty regions during optimization.
Generative deep learning for de novo drug design - a chemical space odyssey.Journal of Chemical Information and Modeling, 65(14): 7352–7372, July 2025
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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.