From matrix inversion to constraints: provably tighter confidence regions for importance weights in label shift

Conformal Bayes combines Bayesian posterior predictives with conformal calibration to produce prediction sets that are both statistically valid and geometrically efficient. We study conformal Bayes under label shift from a unified perspective, identifying two complementary approaches that restore nominal target-domain coverage through importance-weighted conformal calibration but operate through independent mechanisms. \emph{Post-hoc calibration} tilts the posterior predictive toward the target domain and corrects the conformal threshold via an importance-weighted quantile, leaving the parameter posterior unchanged. \emph{In-training adaptation} tilts the parameter posterior itself to the target domain, producing a corrected predictive whose highest predictive density region serves as the highest predictive density (HPD)-based prediction set under the fitted target predictive; efficiency is model-dependent and does not imply finite-sample conditional optimality. Two controlled experiments isolate the regime-dependence of each strategy: in the low-dimensional, well-estimated regime StrategyA produces the narrowest valid intervals, while in the high-dimensional, underdetermined regime StrategyB achieves up to $43\%$ width reduction at unchanged coverage, under the stated source-sampling and label-shift assumptions.

Conformal prediction provides distribution-free uncertainty quantification under exchangeability. However, this assumption is violated by label shift, where the marginal distribution of labels changes while the conditional distribution of inputs given labels remains stable. Under such shifts, standard conformal procedures no longer maintain their intended coverage behavior. Existing approaches address this via importance weighting. They pair the reweighting with residual-based nonconformity scores that ignore predictive uncertainty. The resulting intervals have uniform width. Bayesian conformal methods produce adaptive intervals by leveraging predictive distributions. They evaluate conformity under the source predictive, which is misaligned with the target domain under label shift. We propose the \emph{Label-Shift-Adjusted Bayesian Score} (LSA score), a nonconformity score derived from a posterior predictive tilting identity. This identity shows that the target predictive is an importance-weighted transformation of the source predictive. We use it to derive a direct correction to the Bayesian score. We evaluate the method on molecular property prediction under controlled label shift. The LSA score consistently yields shorter intervals than residual-based and source-based Bayesian scores. Coverage in the target domain remains comparable. Under stronger shift, all methods incur some coverage loss due to pseudo-label-based density-ratio estimation. The LSA score is defined for any source predictive with a tractable log-density. We instantiate it with Bayesian Ridge Regression, where the correction admits a closed form.

We propose a unified framework for addressing three key challenges of distribution shift: (1) estimating a model's performance on an unlabeled target domain, (2) explaining the shift by identifying the features responsible, and (3) improving the target domain performance. Our method, Entropic Projection Alignment (EPA), aligns the source distribution to the target by matching carefully selected moments while simultaneously minimising the KL divergence from the source. This formulation yields a unique closed-form solution for importance weights, achieving robustness through implicit variance control. Drawing on domain adaptation theory, we establish that moment matching is sufficient for reliable estimation and adaptation, avoiding the need for full density ratio recovery. Extensive experiments, together with strong theoretical guarantees, demonstrate that EPA consistently outperforms state-of-the-art baselines while offering substantial computational efficiency.