PCS-UQ: Uncertainty quantification via the Predictability-Computability-Stability framework

As machine learning (ML) enters high-stakes domains, trustworthy uncertainty quantification (UQ) is essential for safety. In this paper we introduce PCS-UQ, a framework based on the predictability, computability, and stability (PCS) principles for veridical data science. Starting with a candidate set of models or algorithms, PCS-UQ integrates a rigorous prediction-check to screen out unsuitable models in the set and utilizes bootstrap samples in order to capture both inter-sample variability and algorithmic instability for the prediction-checked algorithms. We then introduce a multiplicative calibration scheme to enhance local adaptivity, which can be viewed as a score function in conformal prediction. Moreover, we produce a compilation of 17 real-world regression datasets with manually constructed subgroups. On this benchmark, PCS-UQ maintains the target coverage while outperforming or matching conformal methods equipped with oracle-selected algorithms in interval width. PCS-UQ achieves consistent subgroup coverage, outperforming these oracle-selected conformal methods. Notably, PCS-UQ stands out in achieving both competitive interval widths and consistent subgroup coverage. Across six classification datasets, PCS-UQ reduces prediction set sizes by 20%. To scale the framework for deep learning, we propose computationally efficient variants that bypass expensive retraining. On three computer vision benchmarks, these variants reduce prediction set sizes by 20% over conformal baselines. Finally, we provide a theoretical proof that a modified PCS-UQ algorithm preserves valid coverage under exchangeability as a form of split conformal inference.