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Representing Long-Range Context for Graph Neural Networks with Global Attention

NeurIPS 2021 · Graph learning › GNN architectures · approach: GNN generalization theory · 125 citations (OpenAlex)

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Measured effects reported in the paper

What was changedWhereMeasuredEffect
add Transformer module after GNN (same GCN backbone)GCN 3-layer · NCI1accuracy: 7.1%Helped
add Transformer module after GIN-VirtualGIN-Virtual · ogbg-molpcba testAP: 0.2703 -> 0.2761Helped
add Transformer module after GCN-VirtualGCN-Virtual · ogbg-code2 testF1: 0.1595 -> 0.1830Helped
add Transformer module after PNAPNA · ogbg-code2 testF1: 0.1570 -> 0.1765Helped
use Transformer alone without GNN (ablation)GraphTrans · ogbg-molpcba testAP: 0.2756 -> 0.1281Hurt
add Transformer on top of frozen pretrained GNN (ablation)GCN-Virtual · ogbg-code2 testF1: 0.1574 -> 0.1616Helped
fine-tune GNN jointly instead of freezing (ablation)GraphTrans · ogbg-code2 testF1: 0.1616 -> 0.1733Helped
use <CLS> readout instead of mean pooling (ablation)GraphTrans · ogbg-code2 testF1: 0.1509 -> 0.1784Helped
use <CLS> readout instead of last-token (ablation)GraphTrans · ogbg-code2 testF1: 0.1716 -> 0.1784Helped
concatenate input graph embeddings to Transformer input (ablation)GraphTrans <CLS> · ogbg-code2 testF1: 0.1784 -> 0.1810Helped
add Transformer moduleGCN-Virtual · Code2training speed: 1.00x -> 0.93xHurt

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