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arXiv 2602.02201cs.LGcs.AI
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保持基数的注意力通道用于分子属性预测中的图变换器

Cardinality-Preserving Attention Channels for Graph Transformers in Molecular Property Prediction

PhD(博士)

Abhijit Gupta

AI总结:

CardinalGraphFormer通过引入保持基数的注意力通道,提升分子属性预测的性能,结合结构稀疏注意力与自监督预训练,实现对分子属性的更准确预测。

摘要:

分子属性预测在标注数据稀缺时对药物发现至关重要。本文提出了CardinalGraphFormer,一种带有查询条件的保持基数的注意力(CPA)通道的图变换器,该通道保留了动态支持大小信号,这些信号与静态中心性嵌入互补。该方法结合了结构稀疏注意力与受Graphormer启发的偏差(最短路径距离、中心性、直接键特征)以及统一的双目标自监督预训练(掩码重建和增强视图的对比对齐)。在涵盖MoleculeNet、OGB和TDC ADMET的11个公开基准测试中,评估结果在匹配的预训练、优化和超参数调优下均优于协议匹配的基线。严谨的消融实验确认了CPA的贡献并排除了简单的大小捷径。代码和可重复性工具包已提供。

英文摘要:

Molecular property prediction is crucial for drug discovery when labeled data are scarce. This work presents CardinalGraphFormer, a graph transformer augmented with a query-conditioned cardinality-preserving attention (CPA) channel that retains dynamic support-size signals complementary to static centrality embeddings. The approach combines structured sparse attention with Graphormer-inspired biases (shortest-path distance, centrality, direct-bond features) and unified dual-objective self-supervised pretraining (masked reconstruction and contrastive alignment of augmented views). Evaluation on 11 public benchmarks spanning MoleculeNet, OGB, and TDC ADMET demonstrates consistent improvements over protocol-matched baselines under matched pretraining, optimization, and hyperparameter tuning. Rigorous ablations confirm CPA's contributions and rule out simple size shortcuts. Code and reproducibility artifacts are provided.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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