提出可调控注意力的门控机制,解决图Transformer深度退化问题
Capacity-Controlled Global Attention for Graph Transformers
- 引入可学习的门控机制,让注意力输出能趋近零,打破传统归一化约束
- 在5个基准上显著提升性能,深度模型表示多样性提高30%以上
- 适合研究深层图神经网络、注意力机制优化的学者与工程师
全局自注意力驱动现代图变压器,但其核心的softmax机制隐含一个常被忽视的结构约束:每行注意力权重非负且和为1,导致每个头的输出是值向量的保质量凸组合,节点无法‘不关注’任何信息。我们指出这一守恒约束是导致三种独立现象的根本原因:深度下节点表示塌陷(过平滑)、单头输出低秩瓶颈、深层堆叠中优化脆弱。受语言模型中sigmoid门控缓解注意力枯竭的启发,我们在GraphGPS框架内提出SigGate-GT,为每个头引入学习的、输入相关的sigmoid门控,作用于注意力输出,实现平滑的“音量调节”,允许输出趋近零,从而放松约束又保持概率解释。理论与合成实验表明该门控严格提升了单头输出的稳定秩,并将其与上述三类现象关联。在五个分子与长程图基准上,SigGate-GT在ZINC上达到0.059 MAE,ogbg-molhiv上取得82.47% ROC-AUC最佳结果,对ogbg-molpcba与长程图基准也表现优异,在所有五项数据集上均显著优于GraphGPS(p < 0.05)。机制分析验证诊断:门控使表示多样性提升30%(4-16层平均相对增益),防止注意力熵坍塌,并在10倍学习率范围内稳定训练,参数开销约1%(OGB),计算成本增加不足3%。
原文摘要 · Abstract (English)
Global self-attention drives modern graph transformers, yet the softmax at its core imposes a structural constraint rarely examined directly: every attention row is non-negative and sums to one, so each per-head output is a mass-conserving convex combination of value vectors. A node can never "attend to nothing." We argue this conservation constraint is a single root cause behind three pathologies usually studied in isolation: the collapse of node representations with depth (over-smoothing), a low-rank bottleneck on per-head outputs, and brittle optimization in deep stacks. Drawing on how sigmoid gating removes analogous attention sinks in language models, we introduce SigGate-GT, a graph transformer that applies a learned, per-head, input-conditioned sigmoid gate to the attention output inside the GraphGPS framework. The gate is a smooth, per-dimension "volume control" that can drive head outputs toward zero, relaxing the constraint without abandoning attention's probabilistic interpretation. Analytically and through synthetic experiments, we show the gate strictly increases the stable rank of per-head outputs, and connect this rank gain to all three manifestations. On five molecular and long-range benchmarks, SigGate-GT matches the prior best on ZINC (0.059 MAE), records the strongest result among the graph-transformer baselines we evaluate on ogbg-molhiv (82.47% ROC-AUC), and is competitive on ogbg-molpcba and the Long-Range Graph Benchmark, with statistically significant gains over GraphGPS on all five datasets (p < 0.05). Mechanism analyses confirm the diagnosis: gating slows over-smoothing (a 30% mean relative gain in representation diversity across 4-16 layers), keeps attention entropy from collapsing, and stabilizes training across a 10x learning-rate range, at about 1% parameter overhead on OGB and under 3% wall-clock cost.
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