Uncertainty-aware RL for chemical language models raises true hit rate from 0.5 to 0.75 by favoring low-uncertainty regions during optimization.
Comparative study of deep gen- erative models on chemical space coverage.Journal of Chemical Information and Modeling, 61(6): 2572–2581, May 2021
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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.