arXiv:2605.16527cs.LGcs.AI2026-05

提出新型超图模型,捕捉药物组合中的复杂相互作用模式。

Hypergraph Pattern Machine: Compositional Tokenization for Higher-Order Interactions

论文配图:Hypergraph Pattern Machine: Compositional Tokenization for Higher-Order Interactions
图 1 · 摘自论文原文
  • 通过子集构型建模高阶关系的组合性、涌现性与抑制性。
  • 在10个基准上表现达顶尖水平,真实药害预测中准确识别抑制性组合。
  • 适合需要理解复杂交互机制的医疗决策与推荐系统研究者。

超图能刻画驱动现实决策的高阶关系,如药物处方与推荐系统。其核心结构信号是交互组合性:高阶关系相对于已观察或未观察集合是组合式、涌现式还是抑制式的。在多药治疗中,这一特性决定药物是否应保留、移除或排除:组合式三联可简化,涌现式需联合使用,抑制式则提示某药破坏已有相互作用。然而现有超图学习方法仅沿已观测超边传播信息,未建模此组合信号,导致危险药物组合被误判。为此,我们提出超图模式机(HGPM),将范式从消息传递转向学习子集的组合模式。它对组合子集进行分词,构建包含关系有向无环图,并在掩码重建任务下训练包含感知的Transformer。在十个超图基准上,HGPM表现达到或超过现有最优方法。尤其在真实不良事件预测案例中,面对特征相同的候选药物,HGPM成功识别出抑制副作用的添加药物,而其他方法无法区分。代码与数据见 https://github.com/KryieZhao/HGPM.git。

原文摘要 · Abstract (English)

Hypergraphs model higher-order relations that drive real-world decisions, from drug prescriptions to recommendations. A central structural signal in such data, beyond what pairwise relations can express, is interaction compositionality: whether a higher-order relation is compositional, emergent, or inhibitory with respect to its observed or unobserved sets. In polypharmacy, the regime decides whether a drug should be dropped, kept, or excluded: a compositional drug triple can be safely simplified, an emergent triple requires all drugs jointly, and an inhibitory triple flags a drug that disrupts an existing interaction. However, existing hypergraph learning methods, which merely propagate messages over observed hyperedges, leave this compositional signal unmodeled, allowing dangerous drug combinations to slip through and be misclassified. To this end, we propose the Hypergraph Pattern Machine (HGPM), shifting the paradigm from message passing to learning the compositional pattern of subsets. It tokenizes compositional subsets, organizes them in an inclusion DAG, and trains an inclusion-aware Transformer under masked reconstruction. On ten hypergraph benchmarks, HGPM matches or exceeds state-of-the-art methods. Notably, in a real adverse-event prediction case, HGPM correctly identifies the drug addition that inhibits the side effect among feature-identical candidates, a discrimination existing methods cannot make. The code and data are in https://github.com/KryieZhao/HGPM.git.

超图药物组合模式识别高阶交互

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