GraphPPD models graph-level uncertainty using GNN embeddings.
problem Capturing uncertainty in graph-level predictions.
method Variational modelling for posterior predictive distribution.
result Effective uncertainty-aware predictions on graph-level tasks.
PathBoost boosts graph-level predictions using path-based features.
problem Graph-level classification and regression challenges.
method Gradient tree boosting method for graph-level prediction.
result PathBoost outperforms graph neural networks and graph kernel approaches in many cases.
This paper studies learning the representations of whole graphs in both unsupervised and semi-supervised scenarios. Graph-level representations are critical in a variety of real-world applications such as predicting the properties of molecules and community analysis in social networks. Traditional graph kernel based me…
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.
We introduce a novel approach to graph-level representation learning, which is to embed an entire graph into a vector space where the embeddings of two graphs preserve their graph-graph proximity. Our approach, UGRAPHEMB, is a general framework that provides a novel means to performing graph-level embedding in a comple…
Minimal graph level sets are concave if boundary is concave.
problem Understanding curvature of minimal graph level sets.
method Proved an inequality and showed geometric properties.
result Level sets of minimal graphs are concave if boundary is concave.
Machine learning on graph structured data has attracted much research interest due to its ubiquity in real world data. However, how to efficiently represent graph data in a general way is still an open problem. Traditional methods use handcraft graph features in a tabular form but suffer from the defects of domain expe…
Predicating macroscopic influences of drugs on human body, like efficacy and toxicity, is a central problem of small-molecule based drug discovery. Molecules can be represented as an undirected graph, and we can utilize graph convolution networks to predication molecular properties. However, graph convolutional network…
Unified benchmark for GLAD and GLOD methods across 35 datasets.
problem Gap between GLAD and GLOD research due to distinct evaluation setups.
method Comprehensive evaluation framework that unifies GLAD and GLOD.
result Multi-dimensional analyses of existing methods' strengths and limitations.
SubGNN tackles subgraph prediction challenges in graphs.
problem Subgraphs in graphs are challenging to predict due to their internal topology and external connectivity.
method SubGNN introduces a novel subgraph routing mechanism to learn disentangled subgraph representations.
result SubGNN achieves considerable performance gains on subgraph classification tasks, outperforming strong baseline methods.
AWARE improves graph prediction by aggregating walks with attention schemes.
problem Improving graph prediction accuracy using walk aggregation.
method Integrates attention schemes into walk-aggregating GNNs.
result AWARE outperforms existing methods in graph-level prediction tasks.
Graph Interplay (GIP) improves GSSL performance by enhancing graph-level communications.
problem Improving graph self-supervised learning performance without labeled data.
method Graph Interplay (GIP) introduces random inter-graph edges within standard batches to enhance GSSL methods.
result GIP significantly outperforms existing GSSL methods across multiple benchmarks.
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.
PatchGT uses non-trainable graph patches to improve graph representation learning.
problem Learning high-level information in graph tasks with direct Transformer models.
method PatchGT segments graphs into non-trainable patches, uses GNN for patch-level learning, and Transformer for graph-level learning.
result PatchGT achieves higher expressiveness and competitive performance on benchmark datasets.
Significant progress has been made using fMRI to characterize the brain changes that occur in ASD, a complex neuro-developmental disorder. However, due to the high dimensionality and low signal-to-noise ratio of fMRI, embedding informative and robust brain regional fMRI representations for both graph-level classificati…
Study reveals significant performance flips in GLOD using repurposed graph classification datasets.
problem Performance discrepancies in graph-level outlier detection using repurposed classification datasets.
method Repurposed binary classification datasets for GLOD; analyzed ROC-AUC performance.
result Performance of GLOD models significantly flips depending on which class is down-sampled.
Deep learning on graph structures has shown exciting results in various applications. However, few attentions have been paid to the robustness of such models, in contrast to numerous research work for image or text adversarial attack and defense. In this paper, we focus on the adversarial attacks that fool the model by…
Graph data widely exist in many high-impact applications. Inspired by the success of deep learning in grid-structured data, graph neural network models have been proposed to learn powerful node-level or graph-level representation. However, most of the existing graph neural networks suffer from the following limitations…
A new aggregation strategy improves GNN performance and learning dynamics.
problem Improving expressivity and learning dynamics of GNNs.
method Proposes a variance-preserving aggregation function (VPA) for GNNs.
result VPA leads to increased predictive performance and improved learning dynamics.
Recently a variety of methods have been developed to encode graphs into low-dimensional vectors that can be easily exploited by machine learning algorithms. The majority of these methods start by embedding the graph nodes into a low-dimensional vector space, followed by using some scheme to aggregate the node embedding…
Graph Kalman filters adapt classical filters to graph data.
problem Adapting classical Kalman filters to graph data.
method Generalizes Kalman filters to attributed graphs, learning state-transition and readout functions end-to-end.
result Adapted Kalman filters can predict graph outputs.
RAW-Explainer generates interpretable subgraph explanations for link predictions in knowledge graphs.
problem Interpreting GNN predictions for link prediction in heterogeneous settings is challenging.
method RAW-Explainer uses random walk objective and neural network to generate connected, concise subgraph explanations.
result RAW-Explainer strikes a balance between explanation quality and computational efficiency.
Extract common latent factors from graphs for better representation learning.
problem Graph-level representation learning challenges due to limited labeled data and poor negative sample selection.
method Graph-wise Common Latent Factor Extraction (GCFX) using deepGCFX model.
result Improved graph-level and node-level tasks performance compared to state-of-the-art methods.
The accurate and interpretable prediction of future events in time-series data often requires the capturing of representative patterns (or referred to as states) underpinning the observed data. To this end, most existing studies focus on the representation and recognition of states, but ignore the changing transitional…
PiNet improves graph classification efficiency and accuracy.
problem Graph level classification challenges.
method Attention-based pooling mechanism for graph convolution operations.
result Superior performance and high sample efficiency.
WEGL embeds graphs in a vector space for faster machine learning.
problem Efficiently embedding graphs for machine learning tasks.
method Wasserstein distance for node embedding similarity, Monge maps for graph representation.
result State-of-the-art classification performance with superior computational efficiency.
Vulnerability identification is crucial to protect the software systems from attacks for cyber security. It is especially important to localize the vulnerable functions among the source code to facilitate the fix. However, it is a challenging and tedious process, and also requires specialized security expertise. Inspir…
This paper proposes a method to learn graph representations by partitioning edges into communities.
problem Graph neural networks ignore how edges are formed, leading to suboptimal representation learning.
method Introduces a generative model to partition edges into community-specific weighted edges, then uses these for GNN-based inference and classification.
result The method learns discriminative representations for both node-level and graph-level classification tasks.
GraphBench creates a unified benchmark for graph learning tasks.
problem Fragmented benchmarking practices and inconsistent evaluation protocols in graph learning.
method Developed a comprehensive benchmark suite with standardized evaluation protocols.
result Established principled baselines for future research in graph learning.
We propose an approach to learning with graph-structured data in the problem domain of graph classification. In particular, we present a novel type of readout operation to aggregate node features into a graph-level representation. To this end, we leverage persistent homology computed via a real-valued, learnable, filte…
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.
SLIM model tackles graph classification by resolving part-interaction dilemmas.
problem Difficulty in modeling graph parts and their interactions in graph classification.
method SLIM model, which solves resolution dilemmas and leverages explicit interactions.
result SLIM offers improved interpretability, accuracy, and new insights in graph representation learning.
The paper connects GNNs to VC dimension theory to study their generalization performance.
problem Understanding GNNs' ability to make meaningful predictions beyond the training set.
method Using Vapnik-Chervonenkis (VC) dimension theory in two settings: no upper bound on graph order and known upper bound.
result Tight connections between GNNs' bitlength, number of colors, and VC dimension in different settings.
MathNet uses wavelets for graph representation and learning.
problem Graph Neural Networks (GNNs) for graph classification and regression.
method Multiresolution Haar-like wavelets, graph convolution, and pooling.
result MathNet achieves notable accuracy gains on graph classification and regression tasks.
Improved graph neural network bounds using graph diffusion matrix.
problem Empirical performance of graph neural networks on real-world graphs.
method Unified model of graph neural networks, focusing on feature diffusion matrix stability.
result Generalization bounds scale with largest singular value of feature diffusion matrix, smaller than prior bounds.
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.
Graph InfoClust learns node representations by capturing cluster-level information, improving graph mining tasks.
problem Leveraging cluster-level node information for unsupervised graph representation learning.
method Graph InfoClust (GIC) uses a differentiable K-means method to compute clusters and jointly optimizes mutual information between nodes of the same cluster.
result GIC outperforms state-of-the-art methods in various downstream tasks with a 0.9% to 6.1% gain.
PSimGNN partitions graphs into subgraphs for efficient graph similarity computation.
problem Efficiently compute graph similarity scores for large graphs.
method Graph partitioning followed by subgraph-level and node-level comparisons using a graph neural network.
result PSimGNN outperforms state-of-the-art methods in graph similarity computation tasks.
Graph Neural Networks (GNN) have been shown to work effectively for modeling graph structured data to solve tasks such as node classification, link prediction and graph classification. There has been some recent progress in defining the notion of pooling in graphs whereby the model tries to generate a graph level repre…
GraphToken encodes structured data for LLMs, improving graph reasoning tasks.
problem Efficiently encoding structured data for large language models.
method GraphToken learns an encoding function to extend prompts with explicit structured information.
result Significant improvements across node, edge, and graph-level tasks on the GraphQA benchmark.
GraphDINO learns neuronal morphologies from unlabeled data.
problem Unsupervised learning of neuronal morphologies from unlabeled data.
method Transformer-based approach with novel attention mechanism and data augmentation.
result GraphDINO yields morphological clusterings on par with expert classification.
New framework learns labels at both bag and graph levels.
problem Learning multi-label classifiers from multi-graph bags.
method Designing scoring functions and rank-loss objective for graph and bag levels; developing sub-gradient descent algorithm.
result Superior performance over state-of-the-art algorithms.
Characterizes graphs with leveled embeddings and introduces new graph invariants.
problem Understanding the properties of leveled embeddings in spatial graphs.
method Characterization of graphs with leveled embeddings, introduction of new invariants.
result Characterization of graphs with low level number and determination of specific invariants for complete graphs and complete bipartite graphs.
FairDTD improves fairness in GNNs by distilling dual teacher knowledge, balancing utility and bias.
problem Bias in GNN predictions due to sensitive attributes.
method Dual-Teacher Distillation with a causal graph model, feature and structure teachers, and graph-level distillation.
result Achieves optimal fairness while preserving high model utility.
New approach learns graph representations by contrasting first-order neighbors and graph diffusion views.
problem Learning node and graph level representations from graph data.
method Self-supervised approach using contrastive learning of multi-scale encodings.
result Achieves state-of-the-art performance on 8 out of 8 benchmarks.
AgentNet is a graph neural network that learns to walk graphs intelligently, outperforming traditional methods.
problem Graph-level tasks, especially distinguishing and classifying graphs.
method AgentNet uses a computational model inspired by sublinear algorithms, where neural agents walk the graph and collectively decide the output.
result AgentNet can distinguish and separate graphs that are hard to distinguish, outperforming traditional graph neural networks.
Propagation-regularization improves GNN performance by infusing extra graph information.
problem The effectiveness of graph Laplacian regularization in GNNs is questioned and improved upon.
method Introducing Propagation-regularization (P-reg) to enhance GNN performance.
result P-reg boosts GNN performance on various tasks across multiple datasets.
iGCL preserves graph semantics in latent space augmentations.
problem Manual tuning of augmentation ratios and unexpected graph changes.
method iGCL uses a Variational Graph Auto-Encoder to learn augmentations in the latent space, optimizing an upper bound for contrastive loss.
result iGCL achieves state-of-the-art performance on graph-level and node-level tasks.