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Jan Tönshoff

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6 papers

2 author rows

ICLR Conference 2024 Conference Paper

Distinguished In Uniform: Self-Attention Vs. Virtual Nodes

Eran Rosenbluth
Jan Tönshoff
Martin Ritzert
Berke Kisin
Martin Grohe

Graph Transformers (GTs) such as SAN and GPS are graph processing models that combine Message-Passing GNNs (MPGNNs) with global Self-Attention. They were shown to be universal function approximators, with two reservations: 1. The initial node features must be augmented with certain positional encodings. 2. The approximation is non-uniform: Graphs of different sizes may require a different approximating network. We first clarify that this form of universality is not unique to GTs: Using the same positional encodings, also pure MPGNNs and even 2-layer MLPs are non-uniform universal approximators. We then consider uniform expressivity: The target function is to be approximated by a single network for graphs of all sizes. There, we compare GTs to the more efficient MPGNN + Virtual Node architecture. The essential difference between the two model definitions is in their global computation method: Self-Attention Vs Virtual Node. We prove that none of the models is a uniform-universal approximator, before proving our main result: Neither model’s uniform expressivity subsumes the other’s. We demonstrate the theory with experiments on synthetic data. We further augment our study with real-world datasets, observing mixed results which indicate no clear ranking in practice as well.

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TMLR Journal 2024 Journal Article

Where Did the Gap Go? Reassessing the Long-Range Graph Benchmark

Jan Tönshoff
Martin Ritzert
Eran Rosenbluth
Martin Grohe

The recent Long-Range Graph Benchmark (LRGB, Dwivedi et al. 2022) introduced a set of graph learning tasks strongly dependent on long-range interaction between vertices. Empirical evidence suggests that on these tasks Graph Transformers significantly outperform Message Passing GNNs (MPGNNs). In this paper, we carefully reevaluate multiple MPGNN baselines as well as the Graph Transformer GPS (Rampášek et al. 2022) on LRGB. Through a rigorous empirical analysis, we demonstrate that the reported performance gap is overestimated due to suboptimal hyperparameter choices. It is noteworthy that across multiple datasets the performance gap completely vanishes after basic hyperparameter optimization. In addition, we discuss the impact of lacking feature normalization for LRGB's vision datasets and highlight a spurious implementation of LRGB's link prediction metric. The principal aim of our paper is to establish a higher standard of empirical rigor within the graph machine learning community.

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IJCAI Conference 2023 Conference Paper

One Model, Any CSP: Graph Neural Networks as Fast Global Search Heuristics for Constraint Satisfaction

Jan Tönshoff
Berke Kisin
Jakob Lindner
Martin Grohe

We propose a universal Graph Neural Network architecture which can be trained as an end-2-end search heuristic for any Constraint Satisfaction Problem (CSP). Our architecture can be trained unsupervised with policy gradient descent to generate problem specific heuristics for any CSP in a purely data driven manner. The approach is based on a novel graph representation for CSPs that is both generic and compact and enables us to process every possible CSP instance with one GNN, regardless of constraint arity, relations or domain size. Unlike previous RL-based methods, we operate on a global search action space and allow our GNN to modify any number of variables in every step of the stochastic search. This enables our method to properly leverage the inherent parallelism of GNNs. We perform a thorough empirical evaluation where we learn heuristics for well known and important CSPs, both decision and optimisation problems, from random data, including graph coloring, MAXCUT, and MAX-k-SAT, and the general RB model. Our approach significantly outperforms prior end-2-end approaches for neural combinatorial optimization. It can compete with conventional heuristics and solvers on test instances that are several orders of magnitude larger and structurally more complex than those seen during training.

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IJCAI Conference 2023 Conference Paper

Some Might Say All You Need Is Sum

Eran Rosenbluth
Jan Tönshoff
Martin Grohe

The expressivity of Graph Neural Networks (GNNs) is dependent on the aggregation functions they employ. Theoretical works have pointed towards Sum aggregation GNNs subsuming every other GNNs, while certain practical works have observed a clear advantage to using Mean and Max. An examination of the theoretical guarantee identifies two caveats. First, it is size-restricted, that is, the power of every specific GNN is limited to graphs of a specific size. Successfully processing larger graphs may require an other GNN, and so on. Second, it concerns the power to distinguish non-isomorphic graphs, not the power to approximate general functions on graphs, and the former does not necessarily imply the latter. It is desired that a GNN's usability will not be limited to graphs of any specific size. Therefore, we explore the realm of unrestricted-size expressivity. We prove that basic functions, which can be computed exactly by Mean or Max GNNs, are inapproximable by any Sum GNN. We prove that under certain restrictions, every Mean or Max GNN can be approximated by a Sum GNN, but even there, a combination of (Sum, [Mean/Max]) is more expressive than Sum alone. Lastly, we prove further expressivity limitations for GNNs with a broad class of aggregations.

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TMLR Journal 2023 Journal Article

Walking Out of the Weisfeiler Leman Hierarchy: Graph Learning Beyond Message Passing

Jan Tönshoff
Martin Ritzert
Hinrikus Wolf
Martin Grohe

We propose CRaWl, a novel neural network architecture for graph learning. Like graph neural networks, CRaWl layers update node features on a graph and thus can freely be combined or interleaved with GNN layers. Yet CRaWl operates fundamentally different from message passing graph neural networks. CRaWl layers extract and aggregate information on subgraphs appearing along random walks through a graph using 1D Convolutions. Thereby it detects long range interactions and computes non-local features. As the theoretical basis for our approach, we prove a theorem stating that the expressiveness of CRaWl is incomparable with that of the Weisfeiler Leman algorithm and hence with graph neural networks. That is, there are functions expressible by CRaWl, but not by GNNs and vice versa. This result extends to higher levels of the Weisfeiler Leman hierarchy and thus to higher-order GNNs. Empirically, we show that CRaWl matches state-of-the-art GNN architectures across a multitude of benchmark datasets for classification and regression on graphs.

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ICML Conference 2023 Conference Paper

WL meet VC

Christopher Morris 0001
Floris Geerts
Jan Tönshoff
Martin Grohe

Recently, many works studied the expressive power of graph neural networks (GNNs) by linking it to the $1$-dimensional Weisfeiler-Leman algorithm ($1\text{-}\mathsf{WL}$). Here, the $1\text{-}\mathsf{WL}$ is a well-studied heuristic for the graph isomorphism problem, which iteratively colors or partitions a graph’s vertex set. While this connection has led to significant advances in understanding and enhancing GNNs’ expressive power, it does not provide insights into their generalization performance, i. e. , their ability to make meaningful predictions beyond the training set. In this paper, we study GNNs’ generalization ability through the lens of Vapnik-Chervonenkis (VC) dimension theory in two settings, focusing on graph-level predictions. First, when no upper bound on the graphs’ order is known, we show that the bitlength of GNNs’ weights tightly bounds their VC dimension. Further, we derive an upper bound for GNNs’ VC dimension using the number of colors produced by the $1\text{-}\mathsf{WL}$. Secondly, when an upper bound on the graphs’ order is known, we show a tight connection between the number of graphs distinguishable by the $1\text{-}\mathsf{WL}$ and GNNs’ VC dimension. Our empirical study confirms the validity of our theoretical findings.

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