BetaExplainer improves GNN interpretability by masking unimportant edges.
problem Interpreting GNNs' predictions is difficult due to black-box behavior and lack of uncertainty quantification.
method BetaExplainer uses a sparsity-inducing prior to mask unimportant edges during training.
result BetaExplainer provides uncertainty in edge importance and improves predictive accuracy on challenging datasets.
This paper addresses the challenging problem of retrieval and matching of graph structured objects, and makes two key contributions. First, we demonstrate how Graph Neural Networks (GNN), which have emerged as an effective model for various supervised prediction problems defined on structured data, can be trained to pr…
Generating graph structures is a challenging problem due to the diverse representations and complex dependencies among nodes. In this paper, we introduce Graph Variational Recurrent Neural Network (GraphVRNN), a probabilistic autoregressive model for graph generation. Through modeling the latent variables of graph data…
Line graph transformation aids graph isomorphism tests by excluding challenging graph properties.
problem Limited theoretical understanding of line graph transformation's impact on GNN models.
method Examined CFI and strongly regular graphs, showing line graph transformation helps WL tests distinguish these graphs.
result Line graph transformation aids WL tests in distinguishing challenging graph properties.
A new kernel for ranked data tackles computational challenges.
problem Complex geometric structure and partial rankings make existing algorithms infeasible for real-world applications.
method Derives a graph cut kernel that combines submodular optimization and kernel-based methods.
result The graph cut kernel efficiently handles large-scale ranked data.
New graph representation learning network improves scalability and feature integration.
problem Scalability and feature integration in graph neural networks for large, dense graphs.
method Adaptive sampling of neighbours based on weighted multi-step transition probabilities.
result Comparable or better results on various graph benchmarks.
A main challenge in mining network-based data is finding effective ways to represent or encode graph structures so that it can be efficiently exploited by machine learning algorithms. Several methods have focused in network representation at node/edge or substructure level. However, many real life challenges such as ti…
Mining discriminative features for graph data has attracted much attention in recent years due to its important role in constructing graph classifiers, generating graph indices, etc. Most measurement of interestingness of discriminative subgraph features are defined on certain graphs, where the structure of graph objec…
Neural network learns causal graph structure from data.
problem Inferring causal graph structure from observational and interventional data.
method Supervised training of a neural network on synthetic graphs.
result Learned model generalizes to new graphs, robust to distribution shifts, and outperforms existing methods.
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.
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.
A method to generate long-range human actions by leveraging graph convolutional networks and self-attention.
problem Generating long-range skeleton-based human actions is challenging due to small frame deviations.
method Proposes a variant of GCNs with self-attention to adaptively sparsify action graphs and capture structure information.
result Extensive experiments show superior performance compared to existing methods on human action datasets.
Graph clustering remains challenging for GNNs, but a new method improves performance.
problem Graph clustering is difficult for GNNs, especially in noisy data.
method Developed Deep Modularity Networks (DMoN) inspired by modularity measure.
result DMoN produces high-quality clusters with over 40% improvement over other methods.
Graph learning from data represents a canonical problem that has received substantial attention in the literature. However, insufficient work has been done in incorporating prior structural knowledge onto the learning of underlying graphical models from data. Learning a graph with a specific structure is essential for …
The study evaluates GRL approaches and finds limitations in their applicability.
problem Challenges in applying GRL approaches to real-world graphs with varying structural differences.
method Empirical data-driven framework and theoretical analysis of GRL approaches.
result Existing GRL approaches are insufficient for real-world graphs with diverse structural patterns.
Proposes HypCSE for enhanced hierarchical clustering.
problem Challenges in existing hierarchical clustering methods.
method Hyperbolic Continuous Structural Entropy (HypCSE) neural networks.
result Superior performance on seven datasets.
Graph signal processing improves machine learning for network data.
problem Handling structured data on graphs in machine learning.
method Graph filters and transforms for efficient data processing.
result Enhanced model interpretability and improved efficiency.
MxPool learns graph features from diverse graphs using a hierarchical structure.
problem Learning graph features from diverse graphs with varying properties and sizes.
method MxPool uses a multiplex structure with multiple graph convolution/pooling networks in a hierarchical learning structure.
result MxPool outperforms state-of-the-art methods on graph classification benchmarks.
Graph Mixture Density Networks model multimodal data on graphs.
problem Challenging conditional density estimation problems with structured data.
method Combining mixture models and graph representation learning.
result Significant improvement in likelihood of epidemic outcomes.
We present a method to generate directed acyclic graphs (DAGs) using deep reinforcement learning, specifically deep Q-learning. Generating graphs with specified structures is an important and challenging task in various application fields, however most current graph generation methods produce graphs with undirected edg…
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.
Develops structured noise for more accurate graph classifier robustness certificates.
problem Isotropic noise limits robustness certificates for graph classifiers.
method Randomized smoothing with anisotropic noise distribution.
result Structured-aware robustness certificates provide more accurate predictions.
Graph Information Bottleneck (GIB) optimizes graph representations for robustness against adversarial attacks.
problem Challenges in learning graph representations due to structure and feature information.
method GIB is an information-theoretic principle that balances expressiveness and robustness by maximizing mutual information between representation and target, while constraining mutual information with input data.
result GIB-based models are more robust to adversarial attacks, achieving up to 31% improvement.
Graphs are fundamental data structures which concisely capture the relational structure in many important real-world domains, such as knowledge graphs, physical and social interactions, language, and chemistry. Here we introduce a powerful new approach for learning generative models over graphs, which can capture both …
The paper investigates why GNNs struggle to generalize from small to large graphs.
problem Challenges in graph neural networks' ability to generalize across different graph sizes.
method Identified and studied the effect of local structure on size generalization; proposed a novel SSL task.
result GNNs can converge to non-generalizing solutions when there is a discrepancy in local structure.
Graph learning is often unnecessary for common benchmarks, as node features can suffice.
problem The necessity of graph learning in common graph benchmarks is often assumed.
method We compared graph learning to feature-only models on seven datasets and found that graph structure often adds little to performance.
result Node features can often suffice for common graph benchmarks, challenging the orthodoxy.
Towards the challenging problem of semi-supervised node classification, there have been extensive studies. As a frontier, Graph Neural Networks (GNNs) have aroused great interest recently, which update the representation of each node by aggregating information of its neighbors. However, most GNNs have shallow layers wi…
MolHF generates complex molecules with hierarchical flow-based model.
problem Designing novel molecular structures with desired properties.
method MolHF is a hierarchical normalizing flow model that generates molecular graphs in a coarse-to-fine manner.
result MolHF achieves state-of-the-art performance in random generation and property optimization.
Graph clustering method uses templates to match vertices and outperforms classical methods.
problem Graph clustering with additional structural information.
method Formulates graph clustering as template matching, using orthonormal matrices for embedding.
result Method outperforms classical methods, especially for challenging cases.
Graph Convolutional Networks (GCNs) have gained significant developments in representation learning on graphs. However, current GCNs suffer from two common challenges: 1) GCNs are only effective with shallow structures; stacking multiple GCN layers will lead to over-smoothing. 2) GCNs do not scale well with large, dens…
Spatio-temporal graphs such as traffic networks or gene regulatory systems present challenges for the existing deep learning methods due to the complexity of structural changes over time. To address these issues, we introduce Spatio-Temporal Deep Graph Infomax (STDGI)---a fully unsupervised node representation learning…
Attributed graph clustering is challenging as it requires joint modelling of graph structures and node attributes. Recent progress on graph convolutional networks has proved that graph convolution is effective in combining structural and content information, and several recent methods based on it have achieved promisin…
SANS uses graph structure to find meaningful negatives for entity and relation embeddings.
problem Finding hard negatives for entity and relation embeddings in knowledge graphs.
method Structure Aware Negative Sampling (SANS) that selects negatives from a node's k-hop neighborhood.
result SANS finds semantically meaningful negatives and is competitive with state-of-the-art approaches.
Proposes a method to derive knowledge graphs from EHR data.
problem Challenges in deriving generalizable knowledge from EHR data.
method Infer conditional dependency structure via a latent graphical block model (LGBM).
result Perfect recovery of block structure demonstrated.
Suffering from the multi-view data diversity and complexity for semi-supervised classification, most of existing graph convolutional networks focus on the networks architecture construction or the salient graph structure preservation, and ignore the the complete graph structure for semi-supervised classification contri…
Bayesian inference of discrete component states in civil infrastructures using PGMs and GNNs.
problem Inferring discrete states of civil infrastructure components from measurable responses is an ill-posed inverse problem.
method The study proposes a novel Bayesian inversion paradigm based on Probabilistic Graphical Models (PGMs) and Graph Neural Networks (GNNs). PGMs are used to model the problem, with parameters learned from data and structural topology prior. Inference is accomplished by GNNs, and a graph property-based training strategy is developed.
result The proposed framework effectively solves the challenges of inferring the posterior PDF for discrete variables in high-dimensional problems.
LAD detects anomalies in dynamic graphs using Laplacian matrix.
problem Anomaly detection in temporal graphs for real-world applications.
method LAD uses the spectrum of the Laplacian matrix to model graph snapshots and temporal dependencies.
result LAD outperforms state-of-the-art methods in synthetic and real-world datasets.
Meta-learning model predicts intervention effects from uncertain causal graphs.
problem Estimating intervention effects when causal structures are uncertain.
method Model-Averaged Causal Estimation Transformer Neural Process (MACE-TNP) using meta-learning.
result MACE-TNP outperforms Bayesian baselines in predicting intervention distributions.
Graph kernels assess graph similarity for various applications.
problem Assessing similarity between graphs for predictions.
method Review and comparison of existing graph kernels.
result State-of-the-art graph kernels reviewed and compared.
CHILI datasets tackle inorganic nanomaterials, advancing graph machine learning.
problem Challenges in modelling inorganic crystalline materials and nanomaterials with graph ML.
method Presented two large-scale datasets of inorganic nanomaterials, defined property and structure prediction tasks.
result Benchmarked performance of graph ML methods on inorganic nanomaterials, highlighting areas for future work.
EEGNN improves graph neural networks by enhancing graph structure.
problem Mis-simplification of graphs by removing self-loops and unweighted edges reduces GNN performance.
method Proposes EEGNN framework using DMPGM for better graph structural information.
result EEGNN achieves significant performance improvement over baselines.
Predicting the relationship between a molecule's structure and its odor remains a difficult, decades-old task. This problem, termed quantitative structure-odor relationship (QSOR) modeling, is an important challenge in chemistry, impacting human nutrition, manufacture of synthetic fragrance, the environment, and sensor…
This work evaluates graph models' robustness to structural distributional shifts.
problem Evaluating graph models' robustness to structural distributional shifts.
method Proposes a general approach for inducing diverse distributional shifts based on graph structure.
result Simple models often outperform more sophisticated methods on structural distributional shifts.
Paper learns hypergraph structures from signals with smoothness priors.
problem Learning hypergraph structures from signals with high-order relationships.
method Proposes HGSL framework with dual smoothness prior to map signals to hypergraph structure.
result HGSL efficiently infers meaningful hypergraph topologies from signals.
Graph kernels have attracted a lot of attention during the last decade, and have evolved into a rapidly developing branch of learning on structured data. During the past 20 years, the considerable research activity that occurred in the field resulted in the development of dozens of graph kernels, each focusing on speci…
This paper introduces a generalization of Convolutional Neural Networks (CNNs) from low-dimensional grid data, such as images, to graph-structured data. We propose a novel spatial convolution utilizing a random walk to uncover the relations within the input, analogous to the way the standard convolution uses the spatia…
New methods learn DAGs from noisy data, adapting to noise levels.
problem Inferring causal relationships from observational data with noise and confounding.
method Reformulate DAG learning as a continuous optimization problem over adjacency matrices, jointly inferring structure and noise levels.
result Improved robustness to heteroscedasticity and distribution shifts.
DeepWalk embeddings converge on SBM graphs, recovering cluster structure.
problem Theoretical guarantees for DeepWalk embeddings on complex graphs.
method Solving a nonconvex optimization problem using random walks.
result DeepWalk embeddings on SBM graphs recover cluster structure with high probability.