arXiv:2504.02606cs.LGcs.AI2025-04中稿 · the 3rd xAI World …被引 5

用不确定性估计筛选分子属性预测的反事实解释,提升科学可信度。

Improving Counterfactual Truthfulness for Molecular Property Prediction through Uncertainty Quantification

  • 通过不确定性评估过滤高置信度的反事实候选结构
  • 在分布外数据上显著降低预测误差并提升解释真实性
  • 集成方法等低成本干预即可有效增强可解释性

可解释人工智能(xAI)旨在提升复杂黑箱模型的可理解性,不仅增强用户信任,还能从高性能预测系统中提取科学洞见。在分子属性预测中,反事实解释通过识别输入分子结构的最小扰动来揭示预测行为,但其科学价值取决于是否反映真实属性分布——我们称之为反事实真实性。为提升该真实性,本文提出引入不确定性估计技术,筛选预测不确定性高的反事实候选。在合成与真实数据集上的计算实验表明,如集成方法和均值-方差估计等传统不确定性估计方法,已能显著降低平均预测误差,并在分布外场景下大幅提升反事实真实性。结果强调了将不确定性估计融入可解释性方法的重要性,尤其凸显了模型集成等低投入策略的高有效性。

原文摘要 · Abstract (English)

Explainable AI (xAI) interventions aim to improve interpretability for complex black-box models, not only to improve user trust but also as a means to extract scientific insights from high-performing predictive systems. In molecular property prediction, counterfactual explanations offer a way to understand predictive behavior by highlighting which minimal perturbations in the input molecular structure cause the greatest deviation in the predicted property. However, such explanations only allow for meaningful scientific insights if they reflect the distribution of the true underlying property -- a feature we define as counterfactual truthfulness. To increase this truthfulness, we propose the integration of uncertainty estimation techniques to filter counterfactual candidates with high predicted uncertainty. Through computational experiments with synthetic and real-world datasets, we demonstrate that traditional uncertainty estimation methods, such as ensembles and mean-variance estimation, can already substantially reduce the average prediction error and increase counterfactual truthfulness, especially for out-of-distribution settings. Our results highlight the importance and potential impact of incorporating uncertainty estimation into explainability methods, especially considering the relatively high effectiveness of low-effort interventions like model ensembles.

可解释AI分子预测不确定性估计反事实解释

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。