arXiv:2510.15233cs.LGcs.AI2025-10被引 1

提出新方法TESSERA,实现精准自适应的个体化不确定性量化。

Adaptive Individual Uncertainty under Out-Of-Distribution Shift with Expert-Routed Conformal Prediction

  • 用专家路由与分层校准融合,动态生成个体预测区间。
  • 在药物发现任务中覆盖率达近名义水平,区间更紧凑有效。
  • 适合高风险场景下需精准决策的模型部署与选择性预测。

当前机器学习中的可靠、信息丰富且个体化的不确定性量化仍属空白,阻碍了人工智能在高风险领域的应用。现有方法或无法保障新数据的覆盖率,或区间过宽失去实用性,或不确定性与真实误差脱节,尤其在分布外情形下。在高风险药物研发中,蛋白-配体亲和力(PLI)预测尤为困难:实验噪声异质、化学空间不平衡且庞大,实际评估常涉及分布偏移。本文提出新型不确定性量化方法TESSERA,可为每一样本提供具备可靠覆盖率保证、信息量充足且自适应的预测区间,其宽度能跟踪绝对误差。在独立同分布(i.i.d.)及基于骨架的分布外(OOD)分裂下进行评估,相比强基准方法,TESSERA实现了接近名义覆盖率,并在覆盖率-宽度权衡(CWC)上表现最优,同时保持优异的自适应性(最低的AUSE值)。分尺寸覆盖率(SSC)进一步验证了区间大小合理:数据稀缺或噪声大时区间变宽,预测可靠时则保持紧致。通过融合混合专家(MoE)多样性与置信校准,TESSERA实现了可信、紧密且自适应的不确定性输出,适用于药物研发流程中的选择性预测与下游决策。

原文摘要 · Abstract (English)

Reliable, informative, and individual uncertainty quantification (UQ) remains missing in current ML community. This hinders the effective application of AI/ML to risk-sensitive domains. Most methods either fail to provide coverage on new data, inflate intervals so broadly that they are not actionable, or assign uncertainties that do not track actual error, especially under a distribution shift. In high-stakes drug discovery, protein-ligand affinity (PLI) prediction is especially challenging as assay noise is heterogeneous, chemical space is imbalanced and large, and practical evaluations routinely involve distribution shift. In this work, we introduce a novel uncertainty quantification method, Trustworthy Expert Split-conformal with Scaled Estimation for Efficient Reliable Adaptive intervals (TESSERA), that provides per-sample uncertainty with reliable coverage guarantee, informative and adaptive prediction interval widths that track the absolute error. We evaluate on protein-ligand binding affinity prediction under both independent and identically distributed (i.i.d.) and scaffold-based out-of-distribution (OOD) splits, comparing against strong UQ baselines. TESSERA attains near-nominal coverage and the best coverage-width trade-off as measured by the Coverage-Width Criterion (CWC), while maintaining competitive adaptivity (lowest Area Under the Sparsification Error (AUSE)). Size-Stratified Coverage (SSC) further confirms that intervals are right-sized, indicating width increases when data are scarce or noisy, and remain tight when predictions are reliable. By unifying Mixture of Expert (MoE) diversity with conformal calibration, TESSERA delivers trustworthy, tight, and adaptive uncertainties that are well-suited to selective prediction and downstream decision-making in the drug-discovery pipeline and other applications.

不确定性量化药物发现分布外检测置信校准

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