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Do Transformers Really Perform Badly for Graph Representation?

NeurIPS 2021 · Graph learning › GNN architectures · approach: GNN generalization theory · 378 citations (OpenAlex)

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Measured effects reported in the paper

What was changedWhereMeasuredEffect
replace Laplacian PE with spatial (SPD) encoding (ablation)Graph Transformer · PCQM4M-LSCvalid MAE: 0.1483 -> 0.1427Helped
add spatial encoding (ablation)Transformer · PCQM4M-LSCvalid MAE: 0.2276 -> 0.1427Helped
add degree centrality encoding (ablation)Graphormer · PCQM4M-LSCvalid MAE: 0.1427 -> 0.1396Helped
edge encoding as attention bias vs via node features (ablation)Graphormer · PCQM4M-LSCvalid MAE: 0.1328 -> 0.1304Helped
add edge encoding via attention bias (ablation)Graphormer · PCQM4M-LSCvalid MAE: 0.1396 -> 0.1304Helped
Graphormer vs best GNN (GIN-VN)graph-level prediction · PCQM4M-LSCvalid MAE: 0.1395 -> 0.1234Helped
widen GT hidden dim to 768GT · PCQM4M-LSCvalid MAE: 0.1400 -> 0.1408No clear effect
scale up Graphormer (Small to base)Graphormer · PCQM4M-LSCvalid MAE: 0.1264 -> 0.1234Helped
pretrain on PCQM4M-LSC and fine-tune (GIN-VN)GIN-VN · OGBG-MolHIVAUCHurt
Graphormer pretrained + FLAG vs best GNNGraphormer · OGBG-MolPCBAAP: 29.79 -> 31.39Helped
set embedding dropout 0.1 instead of 0 (ablation)Graphormer · PCQM4M-LSCvalid MAEHurt
reduce FFN inner dim from 4d to d (ablation)Graphormer · PCQM4M-LSCvalid MAENo clear effect

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