A transparent 2D-descriptor MLP with split-conformal intervals produces risk-aware orderings that retain Hit@10 of 0.90 on a 100-molecule BACE replay while supplying audit evidence omitted by activity-only sorting.
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Budget-Constrained Compound Library Prioritization with Risk Awareness and Uncertainty Quantification
A transparent 2D-descriptor MLP with split-conformal intervals produces risk-aware orderings that retain Hit@10 of 0.90 on a 100-molecule BACE replay while supplying audit evidence omitted by activity-only sorting.