Enhances graph neural networks with structural message-passing for better generalization.
problem Limited representation power and inability to learn basic graph topological properties.
method Proposes a framework that includes a one-hot encoding of nodes and parametrized message and update functions ensuring permutation equivariance.
result Achieves state-of-the-art results on molecular graph regression on the ZINC dataset.
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.
Novel CG-EGNNs learn equivariant functions from Clifford algebras.
problem Lack of equivariance in high-order graph neural networks.
method Integrates high-order local structures with Clifford algebras for equivariant learning.
result CG-EGNNs outperform previous methods on various benchmarks.
New research limits what GNNs can compute and generalizes their performance.
problem Limits of GNNs in computing graph properties and generalization bounds.
method Novel graph-theoretic formalism and data-dependent generalization bounds.
result Proves GNNs can't compute certain graph properties and provides tighter generalization bounds.
Optimal graph classification uses message-passing neural networks.
problem Node classification on sparse graphs with fixed feature dimensions.
method Asymptotic local Bayes optimality, message-passing graph neural networks.
result Optimal message-passing architecture interpolates between MLP and convolution.
Message passing is the key to graph neural networks, but new terms are needed to avoid confusion.
problem Current methods of graph neural networks cannot solve all problems over given input graphs.
method Demonstrates that any function of interest can be expressed using pairwise message passing over a modified graph.
result Message passing is the fundamental approach for graph neural networks, and new terms are needed to avoid confusion.
MPLP learns neural network weights by treating operations as message-passing agents.
problem Training neural networks using gradient-based methods.
method MPLP abstracts neural network operations as message-passing agents, updating internal states and passing messages.
result MPLP outperforms traditional gradient-based methods on simple feed-forward neural networks.
Novel graph neural network combines random walks with local message passing.
problem Graph neural networks struggle with long-range dependencies.
method Combines random walks with local message passing in a novel architecture.
result Significant performance improvements on graph benchmarks.
PushNet efficiently and adaptively pushes messages in neural networks, improving performance.
problem Inefficient and inflexible synchronous message passing in neural networks.
method Asynchronous message passing with adaptive receptive fields and multiple scale correlations.
result PushNet outperforms competitors in semi-supervised node classification on multiple datasets.
Introduces Spectral Graph Network combining spatial and spectral message passing.
problem Relational reasoning in graph structured data.
method Applies message passing to both spatial and spectral domains of a graph.
result Promotes efficient training with fewer iterations and robustness to edge dropout.
Study on convergence of graph neural networks on random graphs.
problem Convergence of message passing graph neural networks on large random graphs.
method Extended convergence results to a broad class of aggregation functions using McDiarmid inequality.
result Non-asymptotic bounds for convergence quantified with high probability.
DRew dynamically rewires message passing to improve long-range tasks.
problem Over-squashing in MPNNs due to local message passing.
method Layer-dependent rewiring and delay mechanism for gradual densification.
result DRew outperforms graph Transformers and multi-hop MPNNs on long-range tasks.
Introduces P-tensors for generalized higher-order message passing in graph neural networks.
problem Expanding the expressive power of graph neural networks through higher-order structures.
method Introduces P-tensors to define the most general form of permutation equivariant message passing.
result Achieves state-of-the-art performance on molecular datasets.
New method explains GNNs using power iteration clustering.
problem Mysterious mechanism of message passing in GNNs.
method Subspace power iteration clustering (SPIC) models.
result Message passing in GNNs can be understood through power iteration.
Gradient Gating improves deep GNNs by modulating message passing updates.
problem Oversmoothing and performance degradation in deep GNNs.
method Gradient gating mechanism for multi-rate message passing.
result G2 framework alleviates oversmoothing and achieves state-of-the-art performance. DYMAG uses dynamic waveforms to improve graph neural networks.
problem Improving graph neural networks for better graph understanding.
method DYMAG employs dynamical system-based waveforms for message aggregation in graph neural networks.
result DYMAG outperforms baseline models in graph recovery, property prediction, and random graph generation.
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.
HGNet improves GNNs' ability to handle long-range interactions in graphs.
problem Insufficiency of GNNs in capturing long-range interactions.
method Introduces hierarchical message passing models with multi-resolution graph representations.
result HGNet outperforms conventional GNNs in molecular property prediction.
Topo-MLP learns network representations without message passing.
problem Lack of efficient higher-order network modeling methods.
method Proposes Topo-MLP, a simplicial neural network algorithm using MLP and HONC loss.
result Demonstrates improved robustness and efficiency in representation learning.
LLoCa makes any network Lorentz-equivariant, achieving high accuracy and efficiency.
problem Limitations of specialized layers in Lorentz-equivariant neural networks.
method LLoCa framework using local reference frames and geometric message passing.
result Models achieve competitive and state-of-the-art accuracy on particle physics tasks.
Novel neural network solves PDEs with multi-scale resolution.
problem Solving time-dependent PDEs with varying spatial and temporal scales.
method Multi-scale message passing neural network with temporal and spatial gating modules.
result Outperforms baselines on PDEs with diverse scales.
Adapts BP-based algorithms for deep learning, improving performance and accuracy.
problem Training deep neural networks with discrete weights and activations.
method Message-passing algorithms based on Belief Propagation, with reinforcement field.
result Comparable performance to SGD-inspired heuristics (BinaryNet) and higher accuracy in predictions.
A new graph neural network (NBA-GNN) avoids revisiting nodes to improve accuracy.
problem Redundancy in graph neural network updates causes over-squashing and inaccurate recognition.
method Proposes non-backtracking graph neural networks (NBA-GNN) that update messages without revisiting nodes.
result The NBA-GNN alleviates over-squashing and improves performance on graph benchmarks.
MACE uses higher-order messages to create fast, accurate force fields.
problem Creating fast and accurate force fields in computational chemistry and materials science.
method Introducing MACE, an equivariant MPNN model that uses four-body messages.
result MACE reduces the required number of message passing iterations to just two, achieving state-of-the-art accuracy.
DimeNet uses directional message passing to improve molecular predictions.
problem Lack of directional information in graph neural networks for molecules.
method Directional message passing, rotationally equivariant embeddings, spherical functions.
result DimeNet outperforms previous GNNs by 76% on MD17 and 31% on QM9.
Neural network learns from higher-order connections in molecules.
problem Graph neural networks fail to account for local and hidden structures in graphs.
method Developed a neural network that can pass messages and aggregate information across higher-order paths.
result The model improves molecular property prediction.
New graph coarsening method preserves GNN message-passing signals.
problem Preserving GNN message-passing on coarsened graphs.
method Proposed a new oriented message-passing operation for coarsened graphs.
result Improved node classification results compared to naive methods.
The paper sets limits for GNNs solving PDEs to avoid under-reaching phenomenon.
problem Under-reaching phenomenon in GNNs solving PDEs.
method Sharp lower bounds for message-passing iterations based on PDE characteristics.
result Proposed lower bounds ensure efficient information propagation in GNNs.
It is difficult to quantify structure-property relationships and to identify structural features of complex materials. The characterization of amorphous materials is especially challenging because their lack of long-range order makes it difficult to define structural metrics. In this work, we apply deep learning algori…
A new neural network model for molecular graphs that learns efficiently and accurately.
problem Learning on molecular graphs with cycles and complex structures.
method Hierarchical inter-message passing using raw graph and junction tree representations.
result The model outperforms classical GNNs in detecting cycles and is efficient to train.
Combines PCA and message passing for better graph node embeddings.
problem Challenges of learning long-range dependencies in graph data.
method PCAPass: PCA + message passing for unsupervised node embeddings.
result Empirically shows competitive performance on node classification benchmarks.
Learning graph-structured data with graph neural networks (GNNs) has been recently emerging as an important field because of its wide applicability in bioinformatics, chemoinformatics, social network analysis and data mining. Recent GNN algorithms are based on neural message passing, which enables GNNs to integrate loc…
GNNs may be limited by graph topology, affecting their learning outcomes.
problem Understanding how graph topology influences GNN behavior and performance.
method Investigating the interaction between local topological features and GNN message-passing schemes.
result Locally similar neighborhoods can lead to consistent node representations, affecting GNN performance.
A training-free message passing module improves hypergraph neural networks.
problem Computational intensive training process in hypergraph neural networks.
method Decoupling hypergraph structural information from model learning stage.
result TF-HNN achieves superior performance and training efficiency.
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.
Paper interprets contrastive learning dynamics using message passing.
problem Lack of rigorous understanding of contrastive learning dynamics.
method Casts contrastive objective into message passing scheme on augmentation graph.
result The learning dynamics of contrastive learning can be theoretically characterized.
MPNNs over-squash distant node information, study shows.
problem Over-squashing in MPNNs where node features ignore distant nodes.
method Theoretical analysis of MPNNs' over-squashing, focusing on width, depth, and graph topology.
result Width mitigates over-squashing but makes network more sensitive, depth doesn't help, graph topology is key.
This work presents a two-stage neural architecture for learning and refining structural correspondences between graphs. First, we use localized node embeddings computed by a graph neural network to obtain an initial ranking of soft correspondences between nodes. Secondly, we employ synchronous message passing networks …
Graph structured data are abundant in the real world. Among different graph types, directed acyclic graphs (DAGs) are of particular interest to machine learning researchers, as many machine learning models are realized as computations on DAGs, including neural networks and Bayesian networks. In this paper, we study dee…
New algorithms improve binary neural network configurations.
problem Training binary neural networks efficiently.
method Stochastic message passing algorithms (BP and SP) for discrete inference.
result Stochastic BP and SP find better BNN configurations.
We analyze oversquashing in topological message-passing using relational structures.
problem Oversquashing in topological message-passing remains understudied.
method A unifying axiomatic framework that bridges graph and topological message-passing.
result Potential to advance topological deep learning.
Proposes CXNs for neural network computations on cell complexes.
problem Performing neural network computations on complex topological spaces.
method Introduces a message passing scheme and a unified encoder-decoder framework for cell complexes.
result Generalizes message passing to cell complexes and provides a cell2vec representation.
Unified policy controls diverse agents through modular neural networks.
problem Learning control policies for various agent morphologies.
method Shared Modular Policies (SMP) with decentralized control and message passing.
result A single modular policy controls multiple agent morphologies.
XIMP improves molecular property prediction by integrating multiple graph representations.
problem Graph neural networks struggle in data-scarce regimes and fail to surpass traditional methods.
method Cross-graph inter-message passing with multiple graph abstractions.
result XIMP outperforms state-of-the-art baselines across diverse molecular property tasks.
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.
Causal inference improves heterophilic graph learning.
problem Capturing asymmetric node dependencies in graph learning.
method Intervention-based causal inference for graph structure learning.
result CausalMP achieves superior link prediction performance.
New method handles structural uncertainty in graphs better than existing models.
problem Handling heterophily and structural noise in semi-supervised learning on graphs.
method Sparse signed message passing network that models a posterior distribution over signed adjacency matrices.
result Our method outperforms strong baseline models on heterophilic benchmarks under both synthetic and real-world structural noise.
Unified framework for training SNNs using EP, faster convergence.
problem Training spiking neural networks with Expectation-Propagation.
method Message-passing framework for learning marginal distributions of SNN parameters.
result Faster convergence compared to gradient-based methods.