Uncertainty-aware RL for chemical language models raises true hit rate from 0.5 to 0.75 by favoring low-uncertainty regions during optimization.
Comparison of dif- ferent approaches to define the applicability domain of qsar mod- els.Molecules, 17(5):4791–4810, April 2012
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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.