Unified view on random walk and Weisfeiler-Leman kernels, improving accuracy.
problem Improving graph kernel methods for better classification accuracy.
method Define and analyze walk-based node refinement methods, relate to Weisfeiler-Leman test, and introduce new walk-based kernels.
result Walk-based kernels are as expressive as Weisfeiler-Leman subtree kernel but support non-strict neighborhood comparison.
Weisfeiler and Leman enhance graph learning for machine learning tasks.
problem Learning from graph data in machine learning.
method Weisfeiler and Leman algorithm applied to graph and node representation learning.
result The algorithm improves graph and node representation learning in machine learning.
Weisfeiler-Leman struggles with graph isomorphism; enhanced architectures improve generalization.
problem Graph isomorphism problem and limited expressivity of 1-WL. method Augmenting 1-WL and MPNNs with subgraph information, employing margin theory, and introducing provable generalization kernels. result Increased expressivity of graph neural networks and kernels does not necessarily correlate with improved generalization performance.
We investigate graph neural networks for multi-relational data.
problem Understanding and improving graph neural networks for multi-relational data.
method Aligning Relational GCN and Compositional GCN with the Weisfeiler-Leman test to understand their expressive power and introduce a new k-RN architecture. result The k-RN architecture overcomes the expressiveness limitations of Relational GCN and Compositional GCN. Graph kernels based on the 1-dimensional Weisfeiler-Leman algorithm and corresponding neural architectures recently emerged as powerful tools for (supervised) learning with graphs. However, due to the purely local nature of the algorithms, they might miss essential patterns in the given data and can only handle binar…
In recent years, graph neural networks (GNNs) have emerged as a powerful neural architecture to learn vector representations of nodes and graphs in a supervised, end-to-end fashion. Up to now, GNNs have only been evaluated empirically -- showing promising results. The following work investigates GNNs from a theoretical…
Line graph transformation aids graph isomorphism tests by excluding challenging graph properties.
problem Limited theoretical understanding of line graph transformation's impact on GNN models.
method Examined CFI and strongly regular graphs, showing line graph transformation helps WL tests distinguish these graphs.
result Line graph transformation aids WL tests in distinguishing challenging graph properties.
New MPNNs match 2-WL, faster distinguishing graphs.
problem Improving graph neural network expressiveness.
method Introducing ℓ-walk MPNNs and second-order GNNs. result Walk MPNNs match 2-WL and can distinguish graphs faster.
Geometric GNNs improve graph discrimination through GWL.
problem Discriminating geometric graphs embedded in Euclidean space.
method Proposed a geometric version of the Weisfeiler-Leman test (GWL) for geometric graphs.
result Characterized the expressive power of geometric GNNs based on physical symmetries.
Unified framework for subgraph-enhanced GNNs, improving prediction accuracy and reducing computation time.
problem Limited understanding of subgraph-enhanced GNNs and their relation to the Weisfeiler-Leman hierarchy.
method Theoretical framework, theoretical expressivity results, and data-driven subgraph sampling methods.
result Data-driven subgraph-enhanced GNNs outperform non-data-driven methods in predictive performance.
ISP improves GNN expressivity by stratifying nodes based on graph invariants.
problem Graph Neural Networks struggle with expressivity and structural heterogeneity.
method Invariant-Stratified Propagation (ISP) using ISP-WL and ISPGNN.
result ISP achieves enhanced expressivity beyond 1-WL, with theoretical guarantees and practical improvements.
Graphs indistinguishable by GNNs are fully characterized.
problem Limited expressiveness of GNNs in distinguishing non-isomorphic graphs.
method Theory of covering spaces to characterize GNN equivalence classes.
result Arbitrarily many non-isomorphic graphs that GNNs cannot distinguish.
Graph neural networks (GNNs) have emerged recently as a powerful architecture for learning node and graph representations. Standard GNNs have the same expressive power as the Weisfeiler-Leman test of graph isomorphism in terms of distinguishing non-isomorphic graphs. However, it was recently shown that this test cannot…
Enhances graph neural networks with spectral and topological information.
problem Improving graph neural networks' expressivity beyond Weisfeiler-Leman hierarchy.
method Integrates spectral information into Persistent Homology diagrams.
result SpectRe is strictly more expressive than PH and spectral information alone.
GNNs with random node initialization are shown to be universally expressive.
problem Limitations of standard GNNs in distinguishing graphs.
method Random node initialization (RNI) to enhance GNNs' expressive power.
result GNNs with RNI are proven to be universally expressive.
kth-order invariant graph networks are as powerful as kth-order WL in distinguishing graphs.
problem Measuring the expressive power of graph neural network formalisms.
method Considered kth-order invariant graph networks (k-IGNs) and compared their expressive power to kth-order WL.
result k-IGNs and k-WL are equally powerful in distinguishing graphs.
PathNNs improve graph neural networks by distinguishing non-isomorphic graphs.
problem Limitations of standard GNNs in distinguishing non-isomorphic graphs.
method Proposes PathNNs that aggregate paths to update node representations.
result Two variants of PathNNs are strictly more powerful than 1-WL algorithm.
The paper connects GNNs to VC dimension theory to study their generalization performance.
problem Understanding GNNs' ability to make meaningful predictions beyond the training set.
method Using Vapnik-Chervonenkis (VC) dimension theory in two settings: no upper bound on graph order and known upper bound.
result Tight connections between GNNs' bitlength, number of colors, and VC dimension in different settings.
ESAN improves graph neural networks by processing subgraphs.
problem Limitations of MPNNs in graph isomorphism.
method ESAN represents graphs as sets of subgraphs and processes them with equivariant architectures.
result ESAN increases the expressive power of GNNs and more expressive architectures.
Graph Substructure Networks (GSN) improves GNN expressivity by counting subgraph isomorphisms.
problem Limited expressivity of GNNs in detecting and counting graph substructures.
method Topologically-aware message passing scheme based on substructure encoding.
result GSN is strictly more expressive than the Weisfeiler-Leman (WL) test and can disambiguate even hard graph isomorphism instances.
π-GNN learns soft permutations for graph representations, improving graph classification and regression.
problem Limitations of MPNNs in graph neural networks.
method Proposes π-GNN, which learns a soft permutation matrix for each graph, projecting graphs into a common vector space.
result π-GNN achieves performance competitive with state-of-the-art models on graph classification and regression tasks.
Proposes a 2-WL-based graph convolution for improved graph classification.
problem Limitations of current GNN architectures in discriminative power.
method Introduces a novel 2-dimensional Weisfeiler-Lehman graph convolution.
result 2-WL-GNN architecture is more discriminative than existing GNN approaches.
Improved molecular property prediction using WL embedding in GNNs.
problem Limited performance of GNNs in predicting molecular properties.
method Explored Weisfeiler-Lehman (WL) embedding to replace GNN layers, enhancing representability and performance.
result WL embedding consistently improves GNN performance across multiple datasets.
Most state-of-the-art graph kernels only take local graph properties into account, i.e., the kernel is computed with regard to properties of the neighborhood of vertices or other small substructures. On the other hand, kernels that do take global graph propertiesinto account may not scale well to large graph databases.…
Explains differences between WL and folklore-WL formulations in graph neural networks.
problem Understanding the differences between WL and folklore-WL formulations in graph neural networks.
method Visual explanation of differences between WL and folklore-WL formulations.
result Clarifies the differences between WL and folklore-WL formulations.
Graph Neural Networks outperform the Weisfeiler-Lehman algorithm in representation power.
problem Limited representation power of Graph Neural Networks compared to the Weisfeiler-Lehman algorithm.
method Algebraic analysis using eigenvalue decomposition of graph operators.
result Graph Neural Networks produce more discriminative representations than the Weisfeiler-Lehman algorithm.
Improved GNN simulation of WL test with exponentially lower complexity.
problem Improving the complexity of simulating the Weisfeiler-Lehman test with GNNs.
method Exponentially lower complexity simulation of WL test using GNNs with polylogarithmic parameters and O(log n) bits feature vectors.
result Near-optimal construction with logarithmic lower bounds for feature vector length and neural network size.
Bayesian optimisation with graph kernels improves neural architecture search and provides interpretability.
problem Lack of insight into why architectures perform well and how to improve them.
method Combines Bayesian optimisation with Weisfeiler-Lehman graph kernels for highly data-efficient and interpretable architecture search.
result Demonstrates state-of-the-art performance on closed- and open-domain search spaces.
Improves hypergraph link prediction by breaking symmetry.
problem Limited expressivity of GWL-1 algorithm in hypergraph link prediction.
method Preprocessing algorithm to identify and replace symmetry-inducing subhypergraphs with covering hyperedges.
result Improves expressivity of GWL-1, leading to better link prediction.
Kernels for structured data are commonly obtained by decomposing objects into their parts and adding up the similarities between all pairs of parts measured by a base kernel. Assignment kernels are based on an optimal bijection between the parts and have proven to be an effective alternative to the established convolut…
Most graph kernels are an instance of the class of R-Convolution kernels, which measure the similarity of objects by comparing their substructures. Despite their empirical success, most graph kernels use a naive aggregation of the final set of substructures, usually a sum or average, thereby potentially dis…
The success of kernel methods has initiated the design of novel positive semidefinite functions, in particular for structured data. A leading design paradigm for this is the convolution kernel, which decomposes structured objects into their parts and sums over all pairs of parts. Assignment kernels, in contrast, are ob…
The prediction of organic reaction outcomes is a fundamental problem in computational chemistry. Since a reaction may involve hundreds of atoms, fully exploring the space of possible transformations is intractable. The current solution utilizes reaction templates to limit the space, but it suffers from coverage and eff…
The paper realizes Lie superalgebras G(3) and F(4) as symmetries of supergeometries.
problem Addressing whether exceptional Lie superalgebras G(3) and F(4) are maximal symmetries of supergeometries.
method Considering negatively graded Lie superalgebras for every choice of parabolic subgroup, computing Tanaka-Weisfeiler prolongations, and reducing the structure group when required.
result Realization of 19 inequivalent G(3)-supergeometries and 55 inequivalent F(4)-supergeometries.
Applying machine learning to molecules is challenging because of their natural representation as graphs rather than vectors.Several architectures have been recently proposed for deep learning from molecular graphs, but they suffer from informationbottlenecks because they only pass information from a graph node to its d…
The paper realizes 6 supergeometries for the Lie superalgebra D(2,1;a).
problem Addressing the maximal supersymmetry of D(2,1;a). method Computing Tanaka-Weisfeiler prolongations for negatively graded Lie subalgebras.
result 6 inequivalent supergeometries realized for D(2,1;a). New framework extends graph neural networks by improving expressiveness and space efficiency.
problem Limitations of existing graph neural networks, particularly in expressive power and space complexity.
method Proposed (k,t)-FWL+, a flexible and powerful framework that combines (k,t)-FWL and k-FWL+. result Demonstrated N2-FWL, a practical and theoretically sound instance of (k,t)-FWL+, achieving record-breaking results on ZINC-Subset. New kernel speeds up graph regression in physics.
problem Handling large, sparse graphs with continuous node attributes in physics.
method Introduced Sliced Wasserstein Weisfeiler-Lehman (SWWL) graph kernel for Gaussian process regression.
result The SWWL kernel is efficient and positive definite, reducing complexity.
This paper improves GNNs' generalization by adding a Low-Rank Global Attention module.
problem Improving the generalization power of Graph Neural Networks (GNNs).
method Incorporating a Low-Rank Global Attention (LRGA) module into GNNs.
result Augmenting GNNs with LRGA aligns them with a powerful graph isomorphism test, 2-Folklore Weisfeiler-Lehman (2-FWL).
We study the effect of structural variation in graph data on the predictive performance of graph kernels. To this end, we introduce a novel, noise-robust adaptation of the GraphHopper kernel and validate it on benchmark data, obtaining modestly improved predictive performance on a range of datasets. Next, we investigat…
A new GNN model SPIN achieves state-of-the-art performance on diverse real-world datasets.
problem Graph classification efficiency and accuracy.
method Parallel neighborhood aggregations (PA-GNNs) and SPIN model.
result SPIN model achieves state-of-the-art performance on diverse real-world datasets.
The ability of a graph neural network (GNN) to leverage both the graph topology and graph labels is fundamental to building discriminative node and graph embeddings. Building on previous work, we theoretically show that edGNN, our model for directed labeled graphs, is as powerful as the Weisfeiler-Lehman algorithm for …
Paper compares GCNs and MPNNs, finding GCNs are one step ahead of WL algorithm.
problem Comparing graph convolutional networks (GCNs) and message-passing neural networks (MPNNs).
method Casts GCNs and MPNNs as MPNNs, studies distinguishing power of different architectures.
result GCNs are one step ahead of the Weisfeiler-Lehman (WL) algorithm in distinguishing power.
Paper explores how GNNs can learn graph biconnectivity, finding ESAN is the only known expressive framework.
problem Understanding the expressive power of GNNs beyond the WL test.
method Introduces a novel class of expressivity metrics via graph biconnectivity and develops the GD-WL approach.
result GD-WL consistently outperforms prior GNN architectures in learning biconnectivity metrics.
We propose an algorithm for deep learning on networks and graphs. It relies on the notion that many graph algorithms, such as PageRank, Weisfeiler-Lehman, or Message Passing can be expressed as iterative vertex updates. Unlike previous methods which rely on the ingenuity of the designer, Deep Graphs are adaptive to the…
This work generalizes graph neural networks (GNNs) beyond those based on the Weisfeiler-Lehman (WL) algorithm, graph Laplacians, and diffusions. Our approach, denoted Relational Pooling (RP), draws from the theory of finite partial exchangeability to provide a framework with maximal representation power for graphs. RP …
Enhanced GNN with expanded attention window and partially random embeddings.
problem Limited expressivity of traditional GNNs in distinguishing non-isomorphic graphs.
method Graph attention network with expanding attention window and partially random initial embeddings. Head dropout for regularization.
result Improved ability to differentiate between non-isomorphic graphs.
New hyperbolic 3-manifolds with multiple cusps are found that sound the same but look different.
problem Finding hyperbolic 3-manifolds with multiple cusps that are isospectral but not isometric.
method Used Sunada's method and the Strong Approximation Theorem of Nori and Weisfeiler.
result Constructed hyperbolic 3-manifolds with multiple cusps that are isospectral but not isometric.