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.
New neural architectures invariant to sign flips and basis symmetries for graph representation learning.
problem Learning invariant graph representations from eigenvectors.
method SignNet and BasisNet neural architectures that are invariant to sign flips and basis symmetries.
result Proven to be universal, approximating any continuous function of eigenvectors with desired invariances.
This thesis explores GNNs, categorizing them into local and global approaches.
problem Understanding the convergence of global GNNs and connecting local and global approaches.
method Categorization of GNNs into local and global, study of Invariant Graph Networks, connecting local and global approaches, and using local MPNN for graph coarsening.
result Established a connection between local and global GNN approaches.
A new method learns graph distributions invariant to node ordering.
problem Graphs are hard to model due to node ordering invariance issues.
method Score-based generative modeling with permutation equivariant graph neural network.
result The method achieves better or comparable graph generation results.
Invariant and equivariant networks have been successfully used for learning images, sets, point clouds, and graphs. A basic challenge in developing such networks is finding the maximal collection of invariant and equivariant linear layers. Although this question is answered for the first three examples (for popular tra…
Geometric deep learning predicts knot invariants.
problem Predicting knot invariants from knot data.
method Constructing a functor from knots to graphs and using graph neural networks.
result High generalization capabilities demonstrated.
IsoGCNs learn invariant and equivariant graph features for efficient simulations.
problem Learning isometric transformation invariant and equivariant features in graphs for simulations.
method Transformation invariant and equivariant Graph Convolutional Networks (IsoGCNs).
result IsoGCNs outperform state-of-the-art methods on geometrical and physical simulation tasks.
ABI adapts to graph data for fast, scalable inference.
problem Challenges in inference on graph-structured data.
method Amortized Bayesian Inference (ABI) framework for graph data.
result ABI successfully addresses challenges in graph data inference.
Novel framework improves graph learning for out-of-distribution generalization.
problem Graph out-of-distribution generalization challenges in neural networks.
method Invariant Graph Learning based on Information bottleneck theory (InfoIGL).
result Achieves state-of-the-art performance in graph classification tasks under OOD generalization.
Graph homomorphism numbers embed graphs for classification.
problem Graph classification using graph homomorphisms.
method Embed graphs into vectors using homomorphism numbers.
result Homomorphism vectors are universal for approximating graph invariants.
ChebLieNet uses Lie groups to create invariant spectral graph networks.
problem Handling anisotropic data in graph neural networks.
method Develops anisotropic convolutional layers on Lie groups with Riemannian metrics.
result Demonstrates the effectiveness of balancing equivariance and invariance.
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.
New algorithm uses GNNs to optimize rewards in graph-structured data.
problem Optimizing rewards in molecule design with graph-structured data.
method Embedding permutation invariance into GNNs and using GNTK for regret bounds.
result First GNN confidence bound and phased-elimination algorithm with sublinear regret.
Enhances GNNs by capturing node relationships, outperforming 2-WL test.
problem Inability of conventional GNNs to fully capture node relationships due to permutation invariance.
method Develops permutation-sensitive aggregation mechanism using permutation groups.
result Proves superior expressivity compared to 2-WL test and not less than 3-WL test.
We present a simple proof for the universality of invariant and equivariant tensorized graph neural networks. Our approach considers a restricted intermediate hypothetical model named Graph Homomorphism Model to reach the universality conclusions including an open case for higher-order output. We find that our proposed…
Frame Averaging makes neural networks invariant or equivariant to new symmetries.
problem Designing neural networks that respect symmetries while being expressive and efficient.
method Introduces Frame Averaging (FA) as a systematic framework to adapt architectures to become invariant or equivariant to new symmetries.
result Frame Averaging guarantees exact invariance or equivariance while being simpler to compute than full group averaging.
Proposes local coordinate frames for improving model performance in complex dynamical systems.
problem Improving model performance in complex, non-linear, and time-dependent dynamical systems.
method Introduces roto-translation invariant local coordinate frames for geometric graphs.
result The approach outperforms state-of-the-art models in various complex scenarios.
Graph Neural Networks (GNN) come in many flavors, but should always be either invariant (permutation of the nodes of the input graph does not affect the output) or equivariant (permutation of the input permutes the output). In this paper, we consider a specific class of invariant and equivariant networks, for which we …
We perform a massive evaluation of neural networks with architectures corresponding to random graphs of various types. We investigate various structural and numerical properties of the graphs in relation to neural network test accuracy. We find that none of the classical numerical graph invariants by itself allows to s…
The paper presents a method for analyzing shape graphs using specific features.
problem Analyzing geometric and topological variations in shape graphs.
method Curated set of topological, geometric, and directional features for shape graph analysis.
result The feature representation is effective for tasks like group comparison and classification.
New invariant for special alternating links based on graph Laplacian.
problem Developing an invariant for special alternating links.
method Using the Laplacian matrix of the Tait graph, invariant is defined.
result A specific quadratic trace expression is invariant under flype moves.
Paper compares expressive power of GNNs, proving approximation guarantees for practical architectures.
problem Understanding the expressive power of Graph Neural Networks (GNNs).
method Theoretical framework comparing invariant and equivariant GNNs, proving approximation guarantees for practical architectures.
result Folklore Graph Neural Networks (FGNN) are the most expressive architectures for a given tensor order.
A new graph neural network framework captures long-range interactions efficiently.
problem Efficiently modeling long-range interactions in graph neural networks for PDEs.
method Proposes a multi-level graph neural network framework using multipole methods.
result Captures interaction at all ranges with only linear complexity, learning discretization-invariant solution operators.
Graph kernels for metric graphs using tropical algebra.
problem Comparing graphs representing different metric spaces.
method Purely based on geometry and topology, invariant under edge subdivision.
result Capture complementary geometric and topological information.
A new method recovers latent potentials from graph flows, preserving ordering and stability.
problem Recovering latent potentials from graph flows is ill-posed and standard methods collapse the ordering.
method Gauge-invariant, parameter-insensitive regularization using Dirichlet energy.
result The method preserves ordering and stability across different regularization strengths.
Graph Neural Networks (GNNs) have achieved much success on graph-structured data. In light of this, there have been increasing interests in studying their expressive power. One line of work studies the capability of GNNs to approximate permutation-invariant functions on graphs, and another focuses on the their power as…
We introduce graph normalizing flows: a new, reversible graph neural network model for prediction and generation. On supervised tasks, graph normalizing flows perform similarly to message passing neural networks, but at a significantly reduced memory footprint, allowing them to scale to larger graphs. In the unsupervis…
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.
New LCM aggregator improves GNN performance and efficiency.
problem Graph neural networks' sensitivity to aggregation function choice.
method Learnable commutative monoid for graph aggregation.
result LCM aggregator achieves performance competitive with recurrent aggregators.
We propose an end-to-end deep learning learning model for graph classification and representation learning that is invariant to permutation of the nodes of the input graphs. We address the challenge of learning a fixed size graph representation for graphs of varying dimensions through a differentiable node attention po…
Graph neural networks (GNNs) have been shown to replicate convolutional neural networks' (CNNs) superior performance in many problems involving graphs. By replacing regular convolutions with linear shift-invariant graph filters (LSI-GFs), GNNs take into account the (irregular) structure of the graph and provide meaning…
Quantum GNNs outperform classical GNNs in jet tagging.
problem Classifying partons initiating jets from high-energy particle collisions.
method Comparison of classical and quantum GNNs and their equivariant counterparts.
result Quantum GNNs outperformed classical GNNs in binary classification tasks.
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.
Framework tackles OOD challenges in molecule property prediction by modeling environments.
problem Challenges in modeling OOD samples for molecule property prediction.
method Soft causal learning framework incorporating chemistry theories and cross-attention mechanisms.
result Demonstrates well generalization ability on seven datasets.
Message-passing neural networks (MPNNs) have been successfully applied to representation learning on graphs in a variety of real-world applications. However, two fundamental weaknesses of MPNNs' aggregators limit their ability to represent graph-structured data: losing the structural information of nodes in neighborhoo…
Steerable E(3) Graph Neural Networks incorporate geometric and physical covariant information.
problem Incorporating covariant information like position, force, velocity, or spin in graph neural networks.
method Steerable E(3) Equivariant Graph Neural Networks (SEGNNs) that use steerable MLPs to incorporate geometric and physical covariant information.
result SEGNNs improve upon classic linear point convolutions and recent equivariant graph networks that send invariant messages.
Two architectures that generalize convolutional neural networks (CNNs) for the processing of signals supported on graphs are introduced. We start with the selection graph neural network (GNN), which replaces linear time invariant filters with linear shift invariant graph filters to generate convolutional features and r…
Recently, the Weisfeiler-Lehman (WL) graph isomorphism test was used to measure the expressive power of graph neural networks (GNN). It was shown that the popular message passing GNN cannot distinguish between graphs that are indistinguishable by the 1-WL test (Morris et al. 2018; Xu et al. 2019). Unfortunately, many s…
Graph Convolutional Networks (GCNs) have recently become the primary choice for learning from graph-structured data, superseding hash fingerprints in representing chemical compounds. However, GCNs lack the ability to take into account the ordering of node neighbors, even when there is a geometric interpretation of the …
PARD generates graphs efficiently and invariantly to node ordering.
problem Graph generation sensitivity to node ordering.
method Integrates autoregressive and diffusion models with a partial order for nodes and edges.
result PARD achieves state-of-the-art performance on molecular and non-molecular datasets.
We introduce a new cohomology theory for planar trivalent graphs with perfect matchings. The graded Euler characteristic of the cohomology is a one variable polynomial called the 2-factor polynomial that, if nonzero when evaluated at one, implies that the perfect matching is even and therefore the graph is 4-face color…
Geometric GNNs model 3D atomic systems with rotations and translations.
problem Modeling 3D atomic systems with geometric graphs and machine learning.
method Invariant, equivariant, and unconstrained GNN architectures.
result Geometric GNNs leverage physical symmetries and chemical properties.
Graph neural networks improve with affinity measures from random walks.
problem Limited expressivity of GNNs due to small receptive field.
method Introduced affinity measures from random walks into GNNs.
result Affinity measures enhance GNN performance on various tasks.
Scattering transforms are non-trainable deep convolutional architectures that exploit the multi-scale resolution of a wavelet filter bank to obtain an appropriate representation of data. More importantly, they are proven invariant to translations, and stable to perturbations that are close to translations. This stabili…
We address two fundamental questions about graph neural networks (GNNs). First, we prove that several important graph properties cannot be computed by GNNs that rely entirely on local information. Such GNNs include the standard message passing models, and more powerful spatial variants that exploit local graph structur…
Graph Neural Networks struggle on random graphs without node identifiers.
problem Graph Neural Networks' limitations on random graphs without node identifiers.
method Study of Graph Neural Networks and Structural Graph Neural Networks convergence on large random graphs.
result Structural Graph Neural Networks are more powerful and universal than Graph Neural Networks on random graphs.
The scattering transform is a multilayered wavelet-based deep learning architecture that acts as a model of convolutional neural networks. Recently, several works have introduced generalizations of the scattering transform for non-Euclidean settings such as graphs. Our work builds upon these constructions by introducin…
New invariants distinguish spatial graphs not previously possible.
problem Distinguishing spatial graphs using Dehn colorings.
method Developed vertex-weight invariants based on Dehn colorings.
result Found spatial graphs distinguishable by vertex-weight invariants.