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.
Indian Institute of Technology, Hyderabad（印度理工学院海得拉巴分校）；RWTH Aachen（亚琛工业大学）；Zerotha Research（泽罗萨研究院）；Cerence GmbH（赛轮思公司）；The University of Tokyo（东京大学）；IBM Research（IBM研究院）
The recent works proposing transformer-based models for graphs have proven the inadequacy of Vanilla Transformer for graph representation learning. To understand this inadequacy, there is a need to investigate if spectral analysis of the transformer will reveal insights into its expressive power. Similar studies already established that spectral analysis of Graph neural networks (GNNs) provides extra perspectives on their expressiveness. In this work, we systematically study and establish the link between the spatial and spectral domain in the realm of the transformer. We further provide a the…
Despite that going deep has proven successful in many neural architectures, the existing graph transformers are relatively shallow. In this work, we explore whether more layers are beneficial to graph transformers, and find that current graph transformers suffer from the bottleneck of improving performance by increasing depth. Our further analysis reveals the reason is that deep graph transformers are limited by the vanishing capacity of global attention, restricting the graph transformer from focusing on the critical substructure and obtaining expressive features. To this end, we propose a no…
KAIST（韩国科学技术院）；LG AI Research（LG人工智能研究院）；University of Illinois Chicago（伊利诺伊大学芝加哥分校）
We show that standard Transformers without graph-specific modifications can lead to promising results in graph learning both in theory and practice. Given a graph, we simply treat all nodes and edges as independent tokens, augment them with token embeddings, and feed them to a Transformer. With an appropriate choice of token embeddings, we prove that this approach is theoretically at least as expressive as an invariant graph network (2-IGN) composed of equivariant linear layers, which is already more expressive than all message-passing Graph Neural Networks (GNN). When trained on a large-scale…
We propose a new Graph Neural Network that combines recent advancements in the field. We give theoretical contributions by proving that the model is strictly more general than the Graph Isomorphism Network and the Gated Graph Neural Network, as it can approximate the same functions and deal with arbitrary edge values. Then, we show how a single node information can flow through the graph unchanged.
This paper studies Dropout Graph Neural Networks (DropGNNs), a new approach that aims to overcome the limitations of standard GNN frameworks. In DropGNNs, we execute multiple runs of a GNN on the input graph, with some of the nodes randomly and independently dropped in each of these runs. Then, we combine the results of these runs to obtain the final result. We prove that DropGNNs can distinguish various graph neighborhoods that cannot be separated by message passing GNNs. We derive theoretical bounds for the number of runs required to ensure a reliable distribution of dropouts, and we prove s…
Graph neural networks (GNNs) are effective machine learning models for various graph learning problems. Despite their empirical successes, the theoretical limitations of GNNs have been revealed recently. Consequently, many GNN models have been proposed to overcome these limitations. In this survey, we provide a comprehensive overview of the expressive power of GNNs and provably powerful variants of GNNs.
Tencent AI Lab（腾讯人工智能实验室）；Beijing National Research Center for Information Science and Technology (BNRist)（北京信息科学与技术国家研究中心）；Tsinghua University（清华大学）
How to obtain informative representations of molecules is a crucial prerequisite in AI-driven drug design and discovery. Recent researches abstract molecules as graphs and employ Graph Neural Networks (GNNs) for molecular representation learning. Nevertheless, two issues impede the usage of GNNs in real scenarios: (1) insufficient labeled molecules for supervised training; (2) poor generalization capability to new-synthesized molecules. To address them both, we propose a novel framework, GROVER, which stands for Graph Representation frOm self-superVised mEssage passing tRansformer. With carefu…
In recent years, Graph Neural Network (GNN) has bloomly progressed for its power in processing graph-based data. Most GNNs follow a message passing scheme, and their expressive power is mathematically limited by the discriminative ability of the Weisfeiler-Lehman (WL) test. Following Tinhofer's research on compact graphs, we propose a variation of the message passing scheme, called the Weisfeiler-Lehman-Tinhofer GNN (WLT-GNN), that theoretically breaks through the limitation of the WL test. In addition, we conduct comparative experiments and ablation studies on several well-known datasets. The…
We study and compare different Graph Neural Network extensions that increase the expressive power of GNNs beyond the Weisfeiler-Leman test. We focus on (i) GNNs based on higher order WL methods, (ii) GNNs that preprocess small substructures in the graph, (iii) GNNs that preprocess the graph up to a small radius, and (iv) GNNs that slightly perturb the graph to compute an embedding. We begin by presenting a simple improvement for this last extension that strictly increases the expressive power of this GNN variant. Then, as our main result, we compare the expressiveness of these extensions to ea…
We present a generalization of Transformers to any-order permutation invariant data (sets, graphs, and hypergraphs). We begin by observing that Transformers generalize DeepSets, or first-order (set-input) permutation invariant MLPs. Then, based on recently characterized higher-order invariant MLPs, we extend the concept of self-attention to higher orders and propose higher-order Transformers for order-$k$ data ($k=2$ for graphs and $k>2$ for hypergraphs). Unfortunately, higher-order Transformers turn out to have prohibitive complexity $\mathcal{O}(n^{2k})$ to the number of input nodes $n$. To …
Many problems in computer vision and machine learning can be cast as learning on hypergraphs that represent higher-order relations. Recent approaches for hypergraph learning extend graph neural networks based on message passing, which is simple yet fundamentally limited in modeling long-range dependencies and expressive power. On the other hand, tensor-based equivariant neural networks enjoy maximal expressiveness, but their application has been limited in hypergraphs due to heavy computation and strict assumptions on fixed-order hyperedges. We resolve these problems and present Equivariant Hy…
The Logical Expressiveness of Temporal GNNs via Two-Dimensional Product Logics
RPTU Kaiserslautern-Landau（亚琛工业大学凯撒斯劳滕-兰道分校）；Queen Mary University of London（伦敦女王大学）；University of Łódź（卢宾大学）；Theoretical Computer Science / Formal Methods（理论计算机科学/形式方法）；University of Kassel（卡塞尔大学）
Dalian University of Technology（大连理工大学）；Princeton University（普林斯顿大学）；Peking University（北京大学）；Microsoft Research Asia（微软亚洲研究院）
The Transformer architecture has become a dominant choice in many domains, such as natural language processing and computer vision. Yet, it has not achieved competitive performance on popular leaderboards of graph-level prediction compared to mainstream GNN variants. Therefore, it remains a mystery how Transformers could perform well for graph representation learning. In this paper, we solve this mystery by presenting Graphormer, which is built upon the standard Transformer architecture, and could attain excellent results on a broad range of graph representation learning tasks, especially on t…
On the Stability of Expressive Positional Encodings for Graphs
Georgia Institute of Technology（佐治亚理工学院）；Purdue University（普渡大学）；Stanford University（斯坦福大学）；Tongji University（同济大学）；Peking University（北京大学）；MIT（麻省理工学院）
Feinberg School of Medicine（Feinberg医学院）；Northwestern University（西北大学）
Graph Neural Network (GNN) aggregates the neighborhood of each node into the node embedding and shows its powerful capability for graph representation learning. However, most existing GNN variants aggregate the neighborhood information in a fixed non-injective fashion, which may map different graphs or nodes to the same embedding, reducing the model expressiveness. We present a theoretical framework to design a continuous injective set function for neighborhood aggregation in GNN. Using the framework, we propose expressive GNN that aggregates the neighborhood of each node with a continuous inj…
University of Antwerp（安特卫普大学）；Hasselt University（哈塞尔特大学）
We investigate the power of message-passing neural networks (MPNNs) in their capacity to transform the numerical features stored in the nodes of their input graphs. Our focus is on global expressive power, uniformly over all input graphs, or over graphs of bounded degree with features from a bounded domain. Accordingly, we introduce the notion of a global feature map transformer (GFMT). As a yardstick for expressiveness, we use a basic language for GFMTs, which we call MPLang. Every MPNN can be expressed in MPLang, and our results clarify to which extent the converse inclusion holds. We consid…
On the Expressive Power of Floating-Point Transformers
Department of Artificial Intelligence, Korea University（韩国大学人工智能系）；Department of Mathematics and Statistics, Sejong University（世宗大学数学与统计学系）；Department of Mathematical Sciences, Gwangju Institute of Science and Technology（全州科学技术研究院数学科学系）
Vision-Transformers are widely used in various vision tasks. Meanwhile, there is another line of works starting with the MLP-mixer trying to achieve similar performance using mlp-based architectures. Interestingly, until now those mlp-based architectures have not been adapted for NLP tasks. Additionally, until now, mlp-based architectures have failed to achieve state-of-the-art performance in vision tasks. In this paper, we analyze the expressive power of mlp-based architectures in modeling dependencies between multiple different inputs simultaneously, and show an exponential gap between the a…
Recently, Transformer networks have redefined the state of the art in many NLP tasks. However, these models suffer from quadratic computational cost in the input sequence length $n$ to compute pairwise attention in each layer. This has prompted recent research into sparse Transformers that sparsify the connections in the attention layers. While empirically promising for long sequences, fundamental questions remain unanswered: Can sparse Transformers approximate any arbitrary sequence-to-sequence function, similar to their dense counterparts? How does the sparsity pattern and the sparsity level…
Theoretical Constraints on the Expressive Power of $\mathsf{RoPE}$-based Tensor Attention Transformers
The University of Hong Kong（香港大学）；University of Wisconsin-Madison（威斯康星大学麦迪逊分校）；The Simons Institute for the Theory of Computing at UC Berkeley（加州大学伯克利分校西蒙斯理论计算研究所）；Anhui University（安徽大学）
Efficient Transformers have been developed for long sequence modeling, due to their subquadratic memory and time complexity. Sparse Transformer is a popular approach to improving the efficiency of Transformers by restricting self-attention to locations specified by the predefined sparse patterns. However, leveraging sparsity may sacrifice expressiveness compared to full-attention, when important token correlations are multiple hops away. To combine advantages of both the efficiency of sparse transformer and the expressiveness of full-attention Transformer, we propose \textit{Diffuser}, a new s…
Sequence models assign probabilities to variable-length sequences such as natural language texts. The ability of sequence models to capture temporal dependence can be characterized by the temporal scaling of correlation and mutual information. In this paper, we study the mutual information of recurrent neural networks (RNNs) including long short-term memories and self-attention networks such as Transformers. Through a combination of theoretical study of linear RNNs and empirical study of nonlinear RNNs, we find their mutual information decays exponentially in temporal distance. On the other ha…
Google Research（谷歌研究）；TReNDS Center, Georgia State University（TReNDS中心，佐治亚州立大学）；Maynooth University（迈诺特大学）；Georgia State University/Georgia Institute of Technology/Emory University Center for Translational Research in Neuroimaging and Data Science (TReNDS Center)（佐治亚州立大学/佐治亚理工学院/埃默里大学神经影像与数据科学转化研究中心（TReNDS中心））；Department of Computer Science, Maynooth University（迈诺特大学计算机科学系）
