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.
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.
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.
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.
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.
Study compares hypergraph and graph-level models for higher-order relational learning.
problem Evaluating effectiveness of hypergraph-level vs. graph-level models in relational learning.
method Systematic evaluation of various hypergraph and graph-level architectures.
result Graph-level models applied to hypergraph expansions outperform hypergraph-level models.
Novel higher-order group synchronization for noisy local measurements on hypergraphs.
problem Synchronizing higher-order local measurements on hyperedges to global estimates on nodes.
method Message passing algorithm for global synchronization of higher-order measurements.
result Higher-order method outperforms standard pairwise synchronization methods in certain applications.
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.
CW Networks leverage cell complexes to enhance GNNs, achieving state-of-the-art results on molecular datasets.
problem Graph Neural Networks struggle with long-range interactions and lack principled ways to model higher-order structures.
method CW Networks use cell complexes to decouple computational and input graph structures, enabling flexible hierarchical message passing.
result CW Networks achieve state-of-the-art results on molecular datasets.
Generative model designs highly designable proteins using geometric algebra.
problem Creating proteins with diverse and statistically accurate secondary structures.
method Introduced a geometric algebra flow matching model (FrameFlow) with Clifford Frame Attention (CFA) for protein backbone design.
result Achieved high designability, diversity, and novelty in protein backbone sampling.
MPNNs struggle with class-bottlenecks and heterophily, leading to performance limitations.
problem Performance limitations of MPNNs under heterophily and structural bottlenecks.
method A statistical framework decomposing model performance into SNR components and proving bounds on sensitivity.
result Optimal graph structures for maximizing higher-order homophily are disjoint unions of single-class and two-class-bipartite clusters.
Combines neural networks and probabilistic graphical models for efficient higher-order inference.
problem Lack of efficient higher-order relational information in graph neural networks and probabilistic graphical models.
method Derives efficient approximate sum-product loopy belief propagation for higher-order PGMs, embeds into neural network, proposes methods for constructing higher-order factors.
result Substantially outperforms state-of-the-art k-order graph neural networks in molecular datasets.
New architectures improve topological deep learning's ability to capture complex data features.
problem Current TDL architectures struggle with fundamental topological and metric invariants.
method Developed multi-cellular networks (MCN) and scalable MCN (SMCN) to enhance expressivity.
result SMCN outperforms HOMP and expressive graph methods in learning topological properties.
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.
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.
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.
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…
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.
HYPA-DBGNN detects anomalous sequential patterns in temporal graphs.
problem Modeling temporal patterns in dynamic graphs, especially considering deviations from random shuffling.
method Two-step approach combining null model inference and neural message passing.
result HYPA-DBGNN outperforms baseline methods in static node classification tasks.
New tensor framework connects Fisher information, hypergraphs, and multi-observable correlations.
problem Missing structure in pairwise Fisher graphs for multi-observable radiation patterns.
method Higher-order Fisher tensors and natural exponential-family coordinates.
result Exact triality of Fisher tensors, cumulants, and hypergraphs.
TopoNTK kernel captures higher-order interactions in simplicial complexes.
problem Graph neural networks miss higher-order interactions in relational systems.
method Introduces TopoNTK, an infinite-width kernel for simplicial message passing.
result TopoNTK captures topology invisible to graph kernels, improving expressivity and interpretability.
Generative model predicts financial market order flow with high accuracy.
problem Creating realistic order flow models for financial markets.
method Token-level autoregressive generative model using deep state space layers.
result Model generates high-quality order flow data with low perplexity.
GNNs learn graph representations, with new theory on their power and limitations.
problem Understanding the capabilities and limitations of GNNs.
method Theoretical analysis of GNNs, focusing on approximation and learning properties.
result New insights into the representation, generalization, and extrapolation of GNNs.
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.
New method estimates treatment effects in complex interference settings.
problem Challenges in estimating treatment effects due to unknown interference.
method Higher-order causal message passing for non-linear feature learning.
result Effective estimation of treatment effect dynamics in complex interference.
There have been several spectral bounds for the percolation transition in networks, using spectrum of matrices associated with the network such as the adjacency matrix and the non-backtracking matrix. However they are far from being tight when the network is sparse and displays clustering or transitivity, which is repr…
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.
Deep structured output learning shows great promise in tasks like semantic image segmentation. We proffer a new, efficient deep structured model learning scheme, in which we show how deep Convolutional Neural Networks (CNNs) can be used to estimate the messages in message passing inference for structured prediction wit…
A new deep learning framework for topological data.
problem Developing models for data on complex topological domains.
method Introducing combinatorial complexes and developing attention-based CCNNs.
result CCNNs outperform existing models in tasks involving mesh shape analysis and graph learning.
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.
We present Free-MESSAGEp, the first zeroth-order algorithm for (weakly-)convex mean-semideviation-based risk-aware learning, which is also the first three-level zeroth-order compositional stochastic optimization algorithm whatsoever. Using a non-trivial extension of Nesterov's classical results on Gaussia…
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.
HyperSAGE learns node representations in hypergraphs without losing information.
problem Learning node representations in hypergraphs is complex due to higher-order relations.
method Two-level neural message passing strategy for accurate information propagation.
result HyperSAGE outperforms state-of-the-art methods on benchmark datasets.
Graph hypernetworks improve molecule property prediction and classification.
problem Improving molecule property prediction and classification using graph neural networks.
method Replacing underlying networks with hypernetworks and addressing training instability.
result Demonstrated state-of-the-art performance in various benchmarks.
Motivated by the observation that overexposure to unwanted marketing activities leads to customer dissatisfaction, we consider a setting where a platform offers a sequence of messages to its users and is penalized when users abandon the platform due to marketing fatigue. We propose a novel sequential choice model to ca…
For the tensor PCA (principal component analysis) problem, we propose a new hierarchy of increasingly powerful algorithms with increasing runtime. Our hierarchy is analogous to the sum-of-squares (SOS) hierarchy but is instead inspired by statistical physics and related algorithms such as belief propagation and AMP (ap…
Visualizes futures markets using particle physics tools.
problem Understanding high-velocity data in futures markets.
method Uses ROOT, an open-source data-analysis tool, to reconstruct and visualize message-based data.
result Allows stakeholders to gain a better understanding of markets and monitor effectively.
Unified theory linking atom-centered and message-passing models for molecular properties.
problem Combining atom-centered and message-passing models for accurate molecular property prediction.
method Generalizing ACDC framework to include multi-centered information, providing a complete linear basis for regression.
result Unified understanding of atom-centered and message-passing models, providing a coherent foundation.
Proposes a method to learn representations of higher-dimensional simplicial complexes.
problem Lack of methods for representing entire simplicial complexes.
method Geometric message passing schemes for end-to-end learning of simplicial complex representations.
result First method for learning representations of entire simplicial complexes.
Improved algorithm for network alignment with binary diffing application.
problem Network alignment problem and binary diffing.
method Inspired by Bayati et al. [2], the algorithm uses message passing with modifications for speed and convergence.
result Our model outperforms state-of-the-art solvers in experiments.
AIF improves physical AI agents' performance in dynamic environments.
problem Physical AI agents are less capable than biological agents in open-ended real-world environments.
method Developed from probability theory, Bayesian machine learning, variational inference, and Active Inference (AIF), grounded in the Free Energy Principle.
result AIF minimizes variational free energy and is well-suited to physical constraints.
Neural decoders were shown to outperform classical message passing techniques for short BCH codes. In this work, we extend these results to much larger families of algebraic block codes, by performing message passing with graph neural networks. The parameters of the sub-network at each variable-node in the Tanner graph…
We consider the problem of approximate Bayesian inference in log-supermodular models. These models encompass regular pairwise MRFs with binary variables, but allow to capture high-order interactions, which are intractable for existing approximate inference techniques such as belief propagation, mean field, and variants…
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.
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.
We propose a general framework for solving the group synchronization problem, where we focus on the setting of adversarial or uniform corruption and sufficiently small noise. Specifically, we apply a novel message passing procedure that uses cycle consistency information in order to estimate the corruption levels of gr…
HC-GNN tackles long-range graph information and high-order neighbourhoods.
problem Costly encoding of long-range information and failure to encode high-order neighbourhoods.
method Hierarchical structure with multi-level super graphs and innovative intra- and inter-level propagation.
result HC-GNN efficiently captures long-range interactions and incorporates meso- and macro-level semantics.
A message passing algorithm is derived for recovering communities within a graph generated by a variation of the Barabási-Albert preferential attachment model. The estimator is assumed to know the arrival times, or order of attachment, of the vertices. The derivation of the algorithm is based on belief propagation unde…