arXiv:2606.04647cs.LG2026-06中稿 · KDD

针对上千个独立图的数据,提出按图选样而非单点标注的主动学习方法。

ALINC: Active Learning for Inductive Node Classification via Graph Sampling

论文配图:ALINC: Active Learning for Inductive Node Classification via Graph Sampling
图 1 · 摘自论文原文
  • 通过聚合机制将节点重要性升级为整图选择标准
  • 在四个数据集上验证,核心集、典型聚类和BADGE表现最优
  • 适用于分子代谢位点预测与电路板设计等需全图分析场景

节点分类的主动学习通常聚焦于从一个或少数大型图中选择最具信息量的节点进行标注(如社交网络分析)。但在分子化学、电子设计自动化等领域,数据由数千个独立图构成。在这些归纳设置中,标注单个节点需进行全图分析,从而可顺带获得其余节点标签。因此,传统基于节点的选择策略不适用,亟需以整图为单位的主动学习方法。本文提出ALINC框架,通过多种聚合机制将节点级效用度量提升至图级选择标准,填补了该领域空白。在包含十种策略、三种聚合方法和四个数据集的广泛基准测试中,发现CoreSet、TypiClust和BADGE为表现最佳的图采样策略。详细分析表明,聚合方法的选择对模型性能和标注成本有显著影响。最后,我们在两个实际案例中验证了ALINC的有效性:分子代谢位点预测与印刷电路板原理图设计自动化。

原文摘要 · Abstract (English)

Active learning (AL) for node classification typically focuses on selecting the most informative nodes for annotation within one or a few large graphs (e.g., in social network analysis). However, in other domains, such as molecular chemistry or electronic design automation, datasets consist of thousands of independent graphs. In many of these inductive settings, annotating an individual node requires a full-graph analysis, which effectively yields the remaining node labels on-the-fly. Therefore, these scenarios require AL strategies that select entire graphs instead of single nodes, a problem which has not been tackled in the literature so far. Thus, we introduce ALINC, an AL framework for inductive node classification via graph sampling. It bridges the existing methodological gap by elevating node-level utility measures to graph-level selection criteria through various aggregation mechanisms. In an extensive benchmark including ten strategies, three aggregation methods, and four datasets, we identify CoreSet, TypiClust, and BADGE as the top-performing graph sampling strategies. Our detailed analysis further reveals that the choice of the aggregation method is pivotal, as it substantially affects model performance and annotation costs. Finally, we demonstrate the effectiveness of ALINC in two use case studies: site-of-metabolism prediction in molecules and design automation of printed circuit board schematics.

主动学习图神经网络归纳学习分子建模

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