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Paper · 2404.03380 · 2024

On the Theoretical Expressive Power and the Design Space of Higher-Order Graph Transformers

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Code that ran

We lifted 13 functions out of this paper's own repositories and ran 8 of them in a sandbox. "Ran" means the function executed on a synthesized input and returned a value. It is not a reproduction of the paper's results.

RepositoryRoleRan
zhouc20/k-transformer canonical 8 of 13
FunctionStatusWhere it lives
Delta_0 Ran zhouc20/k-transformer/Hodge_decomposition.py
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PyG_collate Ran zhouc20/k-transformer/train_count_substructure.py
code served (permissive licence) · get_code("589458845725ad19")
cumsum_pad0 Ran zhouc20/k-transformer/graphgps/network/k_simplicial_transformer_model.py
code served (permissive licence) · get_code("8134b52cd16bee5c")
get_final_pretrained_ckpt Ran zhouc20/k-transformer/graphgps/finetuning.py
code served (permissive licence) · get_code("1bb331bf70a78136")
get_log_deg Ran zhouc20/k-transformer/graphgps/layer/tensorized_transformer_layer.py
code served (permissive licence) · get_code("b5c9e7acf599a98a")
init_model_from_pretrained Ran zhouc20/k-transformer/graphgps/finetuning.py
code served (permissive licence) · get_code("9a4410b8a6c0cc47")
new_optimizer_config Ran zhouc20/k-transformer/train_count_substructure.py
code served (permissive licence) · get_code("585566394225e457")
num2batch Ran zhouc20/k-transformer/graphgps/network/k_simplicial_transformer_model.py
code served (permissive licence) · get_code("9655691d41dabccf")
divergence Not yet run zhouc20/k-transformer/Hodge_decomposition.py
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is_seed Not yet run zhouc20/k-transformer/graphgps/agg_runs.py
code served (permissive licence) · get_code("c98a702be0660ac9")
is_split Not yet run zhouc20/k-transformer/graphgps/agg_runs.py
code served (permissive licence) · get_code("438635c08adfe2aa")
join_list Not yet run zhouc20/k-transformer/graphgps/agg_runs.py
code served (permissive licence) · get_code("40e98e1ecbf39f34")
load_pretrained_model_cfg Not yet run zhouc20/k-transformer/graphgps/finetuning.py
code served (permissive licence) · get_code("91c1f5bb90bbe0f3")

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Abstract

Graph transformers have recently received significant attention in graph learning, partly due to their ability to capture more global interaction via self-attention. Nevertheless, while higher-order graph neural networks have been reasonably well studied, the exploration of extending graph transformers to higher-order variants is just starting. Both theoretical understanding and empirical results are limited. In this paper, we provide a systematic study of the theoretical expressive power of order-$k$ graph transformers and sparse variants. We first show that, an order-$k$ graph transformer without additional structural information is less expressive than the $k$-Weisfeiler Lehman ($k$-WL) test despite its high computational cost. We then explore strategies to both sparsify and enhance the higher-order graph transformers, aiming to improve both their efficiency and expressiveness. Indeed, sparsification based on neighborhood information can enhance the expressive power, as it provides additional information about input graph structures. In particular, we show that a natural neighborhood-based sparse order-$k$ transformer model is not only computationally efficient, but also expressive -- as expressive as $k$-WL test. We further study several other sparse graph attention models that are computationally efficient and provide their expressiveness analysis. Finally, we provide experimental results to show the effectiveness of the different sparsification strategies.

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