New model learns graph neural networks equivariant to various transformations.
problem Learning equivariant graph neural networks for complex transformations.
method E(n)-Equivariant Graph Neural Networks (EGNNs) that are computationally efficient and scalable.
result Achieves competitive or better performance without higher-order representations.
Natural graph networks are a new class of graph neural networks that are more flexible and scalable.
problem Traditional graph neural networks are limited by equivariance to node permutations.
method Introduced natural graph networks, which are more flexible and scalable than conventional graph neural networks.
result Natural graph networks are as scalable as conventional message passing graph neural networks but more flexible.
SpeqNets improve graph neural networks by scaling and adapting to graph sparsity.
problem Graph neural networks struggle with permutation-equivariant functions and scalability to large graphs.
method Introducing sparsity-aware, permutation-equivariant graph networks with heuristics for graph isomorphism.
result Significantly improved predictive performance and reduced computation times compared to existing methods.
Derives formulae for general permutation equivariant layers and presents a second order graph variational encoder.
problem Tackles the limitation of previous equivariant neural networks by considering permutations of matrices.
method Derives formulae for general permutation equivariant layers, including matrix permutations. Presents a second order graph variational encoder.
result Latent distribution of equivariant generative models must be exchangeable.
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.
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.
Graphs of neural networks are represented to preserve symmetry, improving performance across various tasks.
problem Lack of equivariance in neural network representations of other neural networks.
method Represent neural networks as computational graphs and use graph neural networks to preserve permutation symmetry.
result Single model encodes diverse neural architectures, outperforming state-of-the-art methods.
Proposes SE(3) equivariant graph neural networks with local frames for efficient geometric approximation.
problem Equivariance in deep learning for arbitrary transformations, especially in physics.
method Introduces SE(3) equivariant graph neural networks with complete local frames to efficiently approximate geometric quantities.
result Achieves best or competitive performance in Newton mechanics modeling and equilibrium molecule conformation generation.
SymPE breaks symmetries in equivariant networks, improving performance across various tasks.
problem Equivariant networks cannot break symmetries, leading to poor performance in tasks with symmetrical inputs.
method Novel equivariant conditional distributions and randomized canonicalization.
result SymPE significantly improves performance of group-equivariant and graph neural networks.
New neural networks learn graph symmetries.
problem Learning from graph data without considering vertex relations.
method Constructs equivariant neural networks to Aut(G) group.
result Characterizes learnable, linear, Aut(G)-equivariant functions.
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.
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.
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.
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.
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.
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…
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.
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.
Graphs benefit from unique node identifiers but lose permutation-equivariance. We propose a method to maintain this property.
problem Graph Neural Networks' inherent limitations due to message-passing structure.
method Propose permutation-equivariant UID models and a contrastive loss to regularize them.
result Our method improves generalization and convergence, achieving state-of-the-art performance.
Sign equivariant networks improve model expressiveness for spectral geometric learning.
problem Limited expressiveness of sign invariant models for tasks like graph link prediction.
method Developed sign equivariant neural network architectures based on new analytic sign equivariant polynomials.
result Sign equivariant models achieve theoretical benefits in spectral geometric learning tasks.
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.
Graph Metanetworks process diverse neural architectures efficiently.
problem Processing diverse neural architectures efficiently.
method Builds metanetworks using graph neural networks to process graphs representing input neural networks.
result Proves GMNs are expressive and equivariant to parameter permutation symmetries.
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.
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.
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.
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.
Rotationally equivariant convolutions improve molecular property prediction.
problem Predicting molecular properties using graph neural networks.
method Ablation study with rotationally equivariant and invariant convolutions on QM9 data set.
result Rotationally equivariant layers decrease test error by an average of 23%.
New method breaks symmetry in neural networks, improving sample efficiency.
problem Symmetry in neural networks limits their ability to learn unique features.
method Introduces 'relaxed equivariance' to overcome symmetry limitations.
result Equivariant multilayer perceptrons (E-MLPs) can now break symmetry at the sample level.
New fusion blocks improve equivariant neural networks for molecular dynamics.
problem Designing equivariant neural networks for tasks with global symmetries.
method Using fusion diagrams from tensor networks to design novel equivariant components.
result Improved performance with fewer parameters on chemical problems.
DeepSphere improves spherical CNNs by balancing efficiency and rotation equivariance.
problem Designing efficient and rotation-equivariant convolutional layers for spherical data.
method Graph-based approach to represent spherical data, focusing on the number of vertices and neighbors.
result DeepSphere achieves state-of-the-art performance and demonstrates efficiency and flexibility.
The paper introduces fixed-point centralities for networks and graphons.
problem Defining network centralities for networks and graphons.
method Fixed-point centralities defined via permutation equivariant mappings and graphons.
result Variation bounds of fixed-point centralities under mild assumptions.
Neural networks adapt to any input dimensionality.
problem Learning functions with inputs of varying dimensions.
method Equivariant neural networks using representation stability.
result Training on fixed dimensions allows extension to any input.
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 …
Proposes graph neural network layers for manifold-valued graphs.
problem Graphs with features in a Riemannian manifold.
method Diffusion layer and tangent multilayer perceptron.
result Outperforms state-of-the-art networks on Alzheimer's classification.
E-NFs generate molecules and their positions while preserving Euclidean symmetries.
problem Generating molecules with their positions while preserving Euclidean symmetries.
method Integrating E(n) graph neural networks into a differential equation to create an invertible equivariant function.
result E-NFs significantly outperform baselines and existing methods in log-likelihood for particle systems and molecules.
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…
Spherical data is found in many applications. By modeling the discretized sphere as a graph, we can accommodate non-uniformly distributed, partial, and changing samplings. Moreover, graph convolutions are computationally more efficient than spherical convolutions. As equivariance is desired to exploit rotational symmet…
Equivariant graph neural networks predict electron density for molecules, liquids, and solids.
problem Predicting electron density for molecules, liquids, and solids using machine learning.
method Equivariant graph neural networks for predicting electron density at query points.
result The model predicts electron density with accuracy beyond state of the art and significantly faster than traditional DFT methods.
This work discovers latent field effects governing interacting dynamical systems.
problem Discovering field effects governing interacting dynamical systems.
method Proposes neural fields to learn latent force fields from observed dynamics, disentangling local object interactions and global field effects.
result Accurately discovers latent field effects in various dynamical systems.
New neural networks respect symmetries in symmetric tensors, improving efficiency and generalization.
problem Learning from symmetric tensors efficiently and respecting their inherent symmetries.
method Developed two characterizations of linear permutation equivariant functions between symmetric power spaces of R^n.
result These functions are highly data efficient compared to standard MLPs and generalize well to different sizes of symmetric tensors.
Gradient descent struggles to learn equivariant neural networks, even with symmetries.
problem Learning equivariant neural networks via gradient descent is hard.
method Lower bounds for various equivariant neural network classes.
result Gradient descent struggles to learn equivariant neural networks, even with symmetries.
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.
New method constructs equivariant neural networks for arbitrary matrix groups.
problem Challenges in constructing equivariant neural networks for complex groups.
method Completely general algorithm for solving equivariant layers of matrix groups.
result Constructs multilayer perceptrons equivariant to multiple groups including O(1,3), O(5), Sp(n), and Rubik's cube group.
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.
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%.
Convolutional neural networks have been extremely successful in the image recognition domain because they ensure equivariance to translations. There have been many recent attempts to generalize this framework to other domains, including graphs and data lying on manifolds. In this paper we give a rigorous, theoretical t…
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.