KMM-CP:通过选择性核均值匹配在协变量偏移下的实用保形预测 / KMM-CP: Practical Conformal Prediction under Covariate Shift via Selective Kernel Mean Matching
1️⃣ 一句话总结
这篇论文提出了一种名为KMM-CP的新方法,它通过一种基于核均值匹配的选择性校正技术,有效解决了机器学习模型在数据分布发生变化时预测结果不可靠的问题,从而在药物发现等高风险领域能提供更稳定、更可信的预测不确定性评估。
Uncertainty quantification is essential for deploying machine learning models in high-stakes domains such as scientific discovery and healthcare. Conformal Prediction (CP) provides finite-sample coverage guarantees under exchangeability, an assumption often violated in practice due to distribution shift. Under covariate shift, restoring validity requires importance weighting, yet accurate density-ratio estimation becomes unstable when training and test distributions exhibit limited support overlap. We propose KMM-CP, a conformal prediction framework based on Kernel Mean Matching (KMM) for covariate-shift correction. We show that KMM directly controls the bias-variance components governing conformal coverage error by minimizing RKHS moment discrepancy under explicit weight constraints, and establish asymptotic coverage guarantees under mild conditions. We then introduce a selective extension that identifies regions of reliable support overlap and restricts conformal correction to this subset, further improving stability in low-overlap regimes. Experiments on molecular property prediction benchmarks with realistic distribution shifts show that KMM-CP reduces coverage gap by over 50% compared to existing approaches. The code is available at this https URL.
KMM-CP:通过选择性核均值匹配在协变量偏移下的实用保形预测 / KMM-CP: Practical Conformal Prediction under Covariate Shift via Selective Kernel Mean Matching
这篇论文提出了一种名为KMM-CP的新方法,它通过一种基于核均值匹配的选择性校正技术,有效解决了机器学习模型在数据分布发生变化时预测结果不可靠的问题,从而在药物发现等高风险领域能提供更稳定、更可信的预测不确定性评估。
源自 arXiv: 2603.26415