SMP model preserves proximity and permutation in graph neural networks.
problem Challenges in graph mining, such as community and leader finding.
method Stochastic Message Passing (SMP) model that maintains proximity and permutation-equivariance.
result SMP model effectively preserves node proximities and permutation-equivariance.
GNNs generalize CNNs for graph data, showing equivariance and stability.
problem Processing signals on graphs.
method Graph convolutional filters, nonlinearities, stacked layers.
result GNNs converge to graphon neural networks under graph convergence.
This work relaxes GNN symmetries to approximate automorphisms, improving model performance.
problem Improving graph neural network performance on asymmetric graphs.
method Formalizing approximate symmetries via graph coarsening, introducing a bias-variance formula.
result Best generalization performance achieved by choosing a larger symmetry group than automorphisms but smaller than permutations.
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.
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 …
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.
Graph neural networks leverage graph filters to learn from network data.
problem Learning from network data with graph structure.
method Characterize graph neural networks using graph signal processing and graph convolutional filters.
result Graph neural networks have permutation equivariance and stability to topology changes.
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.
This work proposes a geometric approach to equivariant message passing on Riemannian manifolds.
problem Efficiently processing data on Riemannian manifolds with equivariance.
method Geometric insight into equivariant message passing on Riemannian manifolds, using an equivariant embedding and diffusion process.
result A new class of equivariant GNNs on Riemannian manifolds.
MFNs parameterize non-local interactions through matrix equivariant functions, improving graph neural network performance.
problem Challenges in modeling non-local interactions in graphs, such as oversmoothing and oversquashing.
method Matrix Function Neural Networks (MFNs) using resolvent expansions for non-local interactions.
result Achieves state-of-the-art performance in graph benchmarks and captures intricate non-local interactions.
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.
New equivariant filters improve graph classification.
problem Designing deep learning models for graph symmetries.
method Nonlinear spectral filters (NLSFs) that are equivariant to graph functional shifts.
result NLSFs outperform existing spectral GNNs in graph classification.
Graph neural networks improve systemic risk measures for financial networks.
problem Computing systemic risk measures for graph-structured financial networks.
method Extended permutation equivariant neural networks (X-PENNs) for numerical approximation.
result Graph neural networks outperform other methods in approximating optimal allocations.
GemNet improves molecular predictions by overcoming graph neural network limitations.
problem Graph neural networks struggle with distinguishing certain types of molecular graphs.
method Discretized geometric message passing neural network (GemNet) with spherical representations.
result GemNet outperforms previous models on molecular datasets by 34-20%.
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.
Graph neural networks (GNNs) have emerged as a powerful tool for nonlinear processing of graph signals, exhibiting success in recommender systems, power outage prediction, and motion planning, among others. GNNs consists of a cascade of layers, each of which applies a graph convolution, followed by a pointwise nonlinea…
EGR refines and assesses protein complex structures.
problem Improving the accuracy of protein complex 3D structures for drug discovery.
method E(3)-equivariant graph neural network (GNN) for multi-task refinement and assessment.
result EGR achieves state-of-the-art performance in refining and assessing protein complexes.
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.
Graph neural networks learn decentralized controllers from data.
problem Finding optimal decentralized controllers for autonomous agents is challenging.
method Adapting graph neural networks to handle delayed communications and ensure scalability and transferability.
result Graph neural networks can learn decentralized controllers from data, addressing the scalability and practical implementation issues of centralized controllers.
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.
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. This paper explores GNN functions on random graphs, highlighting the importance of node Positional Encodings.
problem Understanding the expressive power of GNNs on large random graphs.
method General convergence notions, input node features, and Positional Encodings (PEs).
result GNNs can converge to certain functions on large random graphs, emphasizing the role of PEs.
Neural production systems learn visual dynamics by applying rule templates to entities.
problem Modeling interactions among entities in structured visual environments.
method Inspired by production systems, the paper uses rule templates to bind placeholder variables to specific entities, scoring and applying the best fitting rules to update entity properties.
result The architecture achieves robust future-state prediction and extrapolation from simple to complex environments, outperforming GNNs.
GCDM generates valid large 3D molecules and optimizes existing molecules.
problem Lack of geometric properties in 3D molecule generation models.
method Introduces Geometry-Complete Diffusion Model (GCDM) using equivariant GNNs.
result Significantly outperforms existing models in 3D molecule generation and optimization.
Study shows gMPNNs struggle with OOD link prediction in larger test graphs.
problem Inductive out-of-distribution link prediction in larger test graphs.
method Theoretical analysis and development of a gMPNN with structural pairwise embeddings.
result Structural node embeddings from gMPNNs converge to random guessing as test graphs grow.
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.
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…
Eigen-GNN enhances GNNs by preserving graph structures.
problem Existing shallow GNNs fail to effectively preserve graph structures.
method Integrates eigenspace of graph structures into GNNs as a dimensionality reduction module.
result Eigen-GNN boosts GNNs' ability to preserve graph structures without increasing depth.
SHAKE-GNN scales GNNs for large graphs with multi-scale representations.
problem Scaling Graph Neural Networks (GNNs) to large graphs.
method SHAKE-GNN uses a hierarchy of Kirchhoff Forests for stochastic multi-resolution graph decompositions.
result SHAKE-GNN achieves competitive performance on large-scale graph classification benchmarks.
GPT-GNN pre-trains GNNs on unlabeled graphs to improve downstream performance.
problem Training GNNs requires labeled data, which is expensive.
method Generative pre-training of GNNs on unlabeled data with self-supervision.
result GPT-GNN significantly outperforms state-of-the-art GNNs without pre-training.
LC-GNN improves GNNs for node classification by incorporating label consistency.
problem Limited performance of GNNs due to label consistency assumption not always holding.
method LC-GNN uses node pairs with the same label but unconnected to expand GNN's receptive field.
result LC-GNN outperforms traditional GNNs in semi-supervised node classification.
New insights into GNN optimization reveal skip connections and depth accelerate training.
problem Understanding and optimizing the training of Graph Neural Networks (GNNs).
method Analysis of gradient dynamics in linearized GNNs and empirical validation.
result GNNs are implicitly accelerated by skip connections, more depth, and good label distribution during training.
Survey on GNNs' power and limitations.
problem Theoretical limitations of GNNs.
method Comprehensive overview of GNNs and their variants.
result Provably powerful variants of GNNs.
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.
Unified framework for adaptive connection sampling in GNNs improves performance and robustness.
problem Over-smoothing and over-fitting in deep GNNs.
method Adaptive connection sampling trained jointly with GNN model parameters.
result Adaptive connection sampling mathematically equivalent to Bayesian GNNs approximation.
New algorithms reduce communication in GNN training.
problem Higher communication costs in GNNs due to sparse connectivity.
method Parallel algorithms for sparse-dense matrix multiplication.
result Asymptotic reduction in communication compared to previous methods.
Graph neural network (GNN), as a powerful representation learning model on graph data, attracts much attention across various disciplines. However, recent studies show that GNN is vulnerable to adversarial attacks. How to make GNN more robust? What are the key vulnerabilities in GNN? How to address the vulnerabilities …
ADMP-GNN dynamically adjusts message-passing layers for better graph learning performance.
problem Fixed message-passing steps in GNNs do not account for nodes' varying computational needs.
method Proposes ADMP-GNN, which dynamically adjusts the number of message-passing layers for each node.
result Improves performance on node classification tasks compared to baseline GNN models.
CI-GNN uses GNNs to diagnose psychiatric disorders by identifying causally relevant brain regions.
problem Leveraging GNNs for psychiatric diagnosis requires interpretable models to understand decision-making.
method CI-GNN integrates Granger causality into GNNs to identify causally relevant subgraphs.
result CI-GNN provides more reliable and concise explanations of psychiatric diagnoses.
Graph neural networks (GNNs) are powerful machine learning models for various graph learning tasks. Recently, the limitations of the expressive power of various GNN models have been revealed. For example, GNNs cannot distinguish some non-isomorphic graphs and they cannot learn efficient graph algorithms. In this paper,…
Learning node embeddings that capture a node's position within the broader graph structure is crucial for many prediction tasks on graphs. However, existing Graph Neural Network (GNN) architectures have limited power in capturing the position/location of a given node with respect to all other nodes of the graph. Here w…
UM-GNN improves GNN robustness against poisoning attacks.
problem Vulnerability of GNNs to poisoning attacks.
method UM-GNN uses epistemic uncertainties from message passing to build a surrogate predictor.
result UM-GNN achieves significantly improved robustness against poisoning attacks.
TF-GNN simplifies graph neural networks in TensorFlow.
problem Handling rich heterogeneous graph data in machine learning.
method A scalable library with a Keras message passing API.
result Enables low-code solutions for broader developers.
Paper tackles fairness issues in GNNs by proposing ELEGANT for certification.
problem Fairness issues in GNN predictions due to graph data perturbations.
method Proposes ELEGANT framework for certifying fairness of any GNN without assumptions or re-training.
result The fairness of any GNN backbone is impossible to be corrupted under certain perturbation budgets.
Simplified NAS for GNN architectures improves efficiency and expressiveness.
problem Efficient and effective discovery of optimal GNN architectures.
method SNAG framework with a novel search space and reinforcement learning.
result SNAG framework outperforms human-designed and existing NAS methods.
A new method for training GNNs without a teacher model.
problem Training over-parameterized GNN models is difficult and inefficient.
method GNN Self-Distillation (GNN-SD) with NDR and ADR.
result Improves GNN performance with less training cost and better generalization.
Researchers explore statistical perspectives to understand GNN generalization.
problem Limited mathematical understanding of GNN performance.
method Three broad frameworks: learning theory, asymptotics, and random graph models.
result Various theoretical results and open questions identified.
Tail-GNNs improve protein function prediction using relational reinforcement.
problem Predicting hierarchical protein functions from sequence data.
method Combining Tail-GNNs with dilated convolutional networks for multi-task learning.
result Significant improvement in F_1 score for protein function prediction.