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Under review as a conference paper at ICLR 2027

Design yield is a tail functional: why distributional metrics cannot rank generative designers

Abstract

Generative models for molecules, binders, and materials are commonly evaluated with distributional metrics and then deployed by drawing candidates and retaining the best. We study the mismatch between these two procedures. Best-of- yield depends on a generator only through the upper tail of its pushforward score distribution. For scores bounded in , yield is Lipschitz in total variation with sharp constant , so the guarantee weakens linearly with the deployment budget. For scores unbounded above, yield has no modulus of continuity: metrics built from finitely many bounded test functions, including validity, uniqueness, novelty, FID-like scores, MMD, and precision/recall, can remain arbitrarily close while yield differs arbitrarily. The two metrics that respond to this construction, and forward KL to the data, penalise the same tail mass that improves design yield. We give a family with rank correlation between distributional quality and yield, and construct generators with identical forward divergence and identical moments to any prescribed order whose sharp yield gap is determined by a linear program. We also evaluate a peaks-over-threshold estimator of and measure its calibration. Across 27 trained samplers from three architectures and five objectives, with yield held out from every predictor, the standard distribution-learning score is negatively correlated with design yield on three objectives. Two tail statistics are positively correlated with yield on all five, with bootstrap intervals excluding zero. On , the sampler closest to the data trails the highest-yield sampler by about a hundred bootstrap standard errors. These quantities can be computed from samples that a generative benchmark already draws.

open until 14 Dec 2026

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