Diversifying Conformal Selections (2506.16229v1)

Abstract: When selecting from a list of potential candidates, it is important to ensure not only that the selected items are of high quality, but also that they are sufficiently dissimilar so as to both avoid redundancy and to capture a broader range of desirable properties. In drug discovery, scientists aim to select potent drugs from a library of unsynthesized candidates, but recognize that it is wasteful to repeatedly synthesize highly similar compounds. In job hiring, recruiters may wish to hire candidates who will perform well on the job, while also considering factors such as socioeconomic background, prior work experience, gender, or race. We study the problem of using any prediction model to construct a maximally diverse selection set of candidates while controlling the false discovery rate (FDR) in a model-free fashion. Our method, diversity-aware conformal selection (DACS), achieves this by designing a general optimization procedure to construct a diverse selection set subject to a simple constraint involving conformal e-values which depend on carefully chosen stopping times. The key idea of DACS is to use optimal stopping theory to adaptively choose the set of e-values which (approximately) maximizes the expected diversity measure. We give an example diversity metric for which our procedure can be run exactly and efficiently. We also develop a number of computational heuristics which greatly improve its running time for generic diversity metrics. We demonstrate the empirical performance of our method both in simulation and on job hiring and drug discovery datasets.