During evaluation, each molecular structure, denoted as x t within the batch is presented via an interactive GUI interface. In simulated scenarios, it is routed to a surrogate model of the human expert, denoted as f human . The expert assesses each structure and provides an agreement score u t = f human (x t ) ∈ [0, 1] quantifying the extent to which they agree with its association to a high predicted score. The label h t for the evaluated molecule is then derived from this score u t .