Floris Geerts

ICML Conference 2025 Conference Paper

Covered Forest: Fine-grained generalization analysis of graph neural networks

• Antonis Vasileiou
• Ben Finkelshtein
• Floris Geerts
• Ron Levie
• Christopher Morris 0001

The expressive power of message-passing graph neural networks (MPNNs) is reasonably well understood, primarily through combinatorial techniques from graph isomorphism testing. However, MPNNs’ generalization abilities—making meaningful predictions beyond the training set—remain less explored. Current generalization analyses often overlook graph structure, limit the focus to specific aggregation functions, and assume the impractical, hard-to-optimize $0$-$1$ loss function. Here, we extend recent advances in graph similarity theory to assess the influence of graph structure, aggregation, and loss functions on MPNNs’ generalization abilities. Our empirical study supports our theoretical insights, improving our understanding of MPNNs’ generalization properties.

ECAI Conference 2025 Conference Paper

DEEPGRAPHLOG for Layered Neurosymbolic AI

• Adem Kikaj
• Giuseppe Marra
• Floris Geerts
• Robin Manhaeve
• Luc De Raedt

Neurosymbolic AI (NeSy) aims to integrate the statistical strengths of neural networks with the interpretability and structure of symbolic reasoning. However, current NeSy frameworks like DEEPGRAPHLOG enforce a fixed flow where symbolic reasoning always follows neural processing. This restricts their ability to model complex dependencies, especially in irregular data structures such as graphs. In this work, we introduce DEEPGRAPHLOG, a novel NeSy framework that extends PROBLOG with Graph Neural Predicates. DEEPGRAPHLOG enables multi-layer neural-symbolic reasoning, allowing neural and symbolic components to be layered in arbitrary order. In contrast to DEEPGRAPHLOG, which cannot handle symbolic reasoning via neural methods, DEEPGRAPHLOG treats symbolic representations as graphs, enabling them to be processed by Graph Neural Networks (GNNs). We showcase the capabilities of DEEPGRAPHLOG on tasks in planning, knowledge graph completion with distant supervision, and GNN expressivity. Our results demonstrate that DEEPGRAPHLOG effectively captures complex relational dependencies, overcoming key limitations of existing NeSy systems. By broadening the applicability of neurosymbolic AI to graph-structured domains, DEEPGRAPHLOG offers a more expressive and flexible framework for neural-symbolic integration. Code is available at https: //github. com/ML-KULeuven/DeepGraphLog.

ICLR Conference 2025 Conference Paper

Towards Bridging Generalization and Expressivity of Graph Neural Networks

• Shouheng Li
• Floris Geerts
• Dongwoo Kim 0002
• Qing Wang 0002

Expressivity and generalization are two critical aspects of graph neural networks (GNNs). While significant progress has been made in studying the expressivity of GNNs, much less is known about their generalization capabilities, particularly when dealing with the inherent complexity of graph-structured data. In this work, we address the intricate relationship between expressivity and generalization in GNNs. Theoretical studies conjecture a trade-off between the two: highly expressive models risk overfitting, while those focused on generalization may sacrifice expressivity. However, empirical evidence often contradicts this assumption, with expressive GNNs frequently demonstrating strong generalization. We explore this contradiction by introducing a novel framework that connects GNN generalization to the variance in graph structures they can capture. This leads us to propose a $k$-variance margin-based generalization bound that characterizes the structural properties of graph embeddings in terms of their upper-bounded expressive power. Our analysis does not rely on specific GNN architectures, making it broadly applicable across GNN models. We further uncover a trade-off between intra-class concentration and inter-class separation, both of which are crucial for effective generalization. Through case studies and experiments on real-world datasets, we demonstrate that our theoretical findings align with empirical results, offering a deeper understanding of how expressivity can enhance GNN generalization.

ICML Conference 2024 Conference Paper

Weisfeiler-Leman at the margin: When more expressivity matters

• Billy Joe Franks
• Christopher Morris 0001
• Ameya Velingker
• Floris Geerts

The Weisfeiler–Leman algorithm (1-WL) is a well-studied heuristic for the graph isomorphism problem. Recently, the algorithm has played a prominent role in understanding the expressive power of message-passing graph neural networks (MPNNs) and being effective as a graph kernel. Despite its success, the 1-WL faces challenges in distinguishing non-isomorphic graphs, leading to the development of more expressive MPNN and kernel architectures. However, the relationship between enhanced expressivity and improved generalization performance remains unclear. Here, we show that an architecture’s expressivity offers limited insights into its generalization performance when viewed through graph isomorphism. Moreover, we focus on augmenting 1-WL and MPNNs with subgraph information and employ classical margin theory to investigate the conditions under which an architecture’s increased expressivity aligns with improved generalization performance. In addition, we introduce variations of expressive 1-WL-based kernel and MPNN architectures with provable generalization properties. Our empirical study confirms the validity of our theoretical findings.

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.

ICLR Conference 2022 Conference Paper

Expressiveness and Approximation Properties of Graph Neural Networks

• Floris Geerts
• Juan L. Reutter

Characterizing the separation power of graph neural networks (GNNs) provides an understanding of their limitations for graph learning tasks. Results regarding separation power are, however, usually geared at specific GNNs architectures, and tools for understanding arbitrary GNN architectures are generally lacking. We provide an elegant way to easily obtain bounds on the separation power of GNNs in terms of the Weisfeiler-Leman (WL) tests, which have become the yardstick to measure the separation power of GNNs. The crux is to view GNNs as expressions in a procedural tensor language describing the computations in the layers of the GNNs. Then, by a simple analysis of the obtained expressions, in terms of the number of indexes used and the nesting depth of summations, bounds on the separation power in terms of the WL-tests readily follow. We use tensor language to define Higher-Order Message-Passing Neural Networks (or k-MPNNs), a natural extension of MPNNs. Furthermore, the tensor language point of view allows for the derivation of universality results for classes of GNNs in a natural way. Our approach provides a toolbox with which GNN architecture designers can analyze the separation power of their GNNs, without needing to know the intricacies of the WL-tests. We also provide insights in what is needed to boost the separation power of GNNs.

NeurIPS Conference 2022 Conference Paper

Ordered Subgraph Aggregation Networks

• Chendi Qian
• Gaurav Rattan
• Floris Geerts
• Mathias Niepert
• Christopher Morris

Numerous subgraph-enhanced graph neural networks (GNNs) have emerged recently, provably boosting the expressive power of standard (message-passing) GNNs. However, there is a limited understanding of how these approaches relate to each other and to the Weisfeiler-Leman hierarchy. Moreover, current approaches either use all subgraphs of a given size, sample them uniformly at random, or use hand-crafted heuristics instead of learning to select subgraphs in a data-driven manner. Here, we offer a unified way to study such architectures by introducing a theoretical framework and extending the known expressivity results of subgraph-enhanced GNNs. Concretely, we show that increasing subgraph size always increases the expressive power and develop a better understanding of their limitations by relating them to the established $k\mathsf{\text{-}WL}$ hierarchy. In addition, we explore different approaches for learning to sample subgraphs using recent methods for backpropagating through complex discrete probability distributions. Empirically, we study the predictive performance of different subgraph-enhanced GNNs, showing that our data-driven architectures increase prediction accuracy on standard benchmark datasets compared to non-data-driven subgraph-enhanced graph neural networks while reducing computation time.

NeurIPS Conference 2021 Conference Paper

Graph Neural Networks with Local Graph Parameters

• Pablo Barceló
• Floris Geerts
• Juan Reutter
• Maksimilian Ryschkov

Various recent proposals increase the distinguishing power of Graph Neural Networks (GNNs) by propagating features between k-tuples of vertices. The distinguishing power of these “higher-order” GNNs is known to be bounded by the k-dimensional Weisfeiler-Leman (WL) test, yet their O(n^k) memory requirements limit their applicability. Other proposals infuse GNNs with local higher-order graph structural information from the start, hereby inheriting the desirable O(n) memory requirement from GNNs at the cost of a one-time, possibly non-linear, preprocessing step. We propose local graph parameter enabled GNNs as a framework for studying the latter kind of approaches and precisely characterize their distinguishing power, in terms of a variant of the WL test, and in terms of the graph structural properties that they can take into account. Local graph parameters can be added to any GNN architecture, and are cheap to compute. In terms of expressive power, our proposal lies in the middle of GNNs and their higher-order counterparts. Further, we propose several techniques to aide in choosing the right local graph parameters. Our results connect GNNs with deep results in finite model theory and finite variable logics. Our experimental evaluation shows that adding local graph parameters often has a positive effect for a variety of GNNs, datasets and graph learning tasks.

ICML Conference 2021 Conference Paper

Let's Agree to Degree: Comparing Graph Convolutional Networks in the Message-Passing Framework

• Floris Geerts
• Filip Mazowiecki
• Guillermo A. Pérez

In this paper we cast neural networks defined on graphs as message-passing neural networks (MPNNs) to study the distinguishing power of different classes of such models. We are interested in when certain architectures are able to tell vertices apart based on the feature labels given as input with the graph. We consider two variants of MPNNS: anonymous MPNNs whose message functions depend only on the labels of vertices involved; and degree-aware MPNNs whose message functions can additionally use information regarding the degree of vertices. The former class covers popular graph neural network (GNN) formalisms for which the distinguished power is known. The latter covers graph convolutional networks (GCNs), introduced by Kipf and Welling, for which the distinguishing power was unknown. We obtain lower and upper bounds on the distinguishing power of (anonymous and degree-aware) MPNNs in terms of the distinguishing power of the Weisfeiler-Lehman (WL) algorithm. Our main results imply that (i) the distinguishing power of GCNs is bounded by the WL algorithm, but they may be one step ahead; (ii) the WL algorithm cannot be simulated by “plain vanilla” GCNs but the addition of a trade-off parameter between features of the vertex and those of its neighbours (as proposed by Kipf and Welling) resolves this problem.

TCS Journal 2005 Journal Article

On the decidability of termination of query evaluation in transitive-closure logics for polynomial constraint databases

• Floris Geerts
• Bart Kuijpers