mlsanityData to 14 Oct 2026

Split Conformal Prediction with Label-Shift-Adjusted Bayesian Scores

arXiv 2609.12386 ↗First posted 11 Sep 2026cs.LGcited by 0

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Abstract (arXiv)

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 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.

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References · 14

  1. 2017MoleculeNet: A Benchmark for Molecular Machine Learningcited by 1,051
  2. 2019Conformalized Quantile Regressioncited by 629
  3. 2019Conformal Prediction Under Covariate Shiftcited by 519
  4. 2021Adaptive Conformal Inference Under Distribution Shiftcited by 375
  5. 2018Detecting and Correcting for Label Shift with Black Box Predictorscited by 366
  6. 2022Conformal prediction beyond exchangeabilitycited by 355
  7. 2021Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Developmentcited by 264
  8. 2021Large-Scale Chemical Language Representations Capture Molecular Structure and Propertiescited by 206
  9. 2021Distribution-free uncertainty quantification for classification under label shiftcited by 101
  10. 2021Conformal Bayesian Computationcited by 39
  11. 2023PAC Prediction Sets Under Label Shiftcited by 21
  12. 2023Conformal Drug Property Prediction with Density Estimation under Covariate Shiftcited by 13
2 more
  1. 2025The Interplay between Bayesian Inference and Conformal Predictioncited by 3
  2. 2026Conformal Prediction for Molecular Properties under Label Shiftcited by 2

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