RK-core: An Established Methodology for Exploring the Hierarchical Structure within Datasets

Recently, the field of machine learning has undergone a transition from model-centric to data-centric. The advancements in diverse learning tasks have been propelled by the accumulation of more extensive datasets, subsequently facilitating the training of larger models on these datasets. However, these datasets remain relatively under-explored. To this end, we introduce a pioneering approach known as RK-core, to empower gaining a deeper understanding of the intricate hierarchical structure within datasets. Across several benchmark datasets, we find that samples with low coreness values appear less representative of their respective categories, and conversely, those with high coreness values exhibit greater representativeness. Correspondingly, samples with high coreness values make a more substantial contribution to the performance in comparison to those with low coreness values. Building upon this, we further employ RK-core to analyze the hierarchical structure of samples with different coreset selection methods. Remarkably, we find that a high-quality coreset should exhibit hierarchical diversity instead of solely opting for representative samples. The code is available at https://github.com/yaolu-zjut/Kcore.

Can pre-trained models assist in dataset distillation?

Dataset Distillation (DD) is a prominent technique that encapsulates knowledge from a large-scale original dataset into a small synthetic dataset for efficient training. Meanwhile, Pre-trained Models (PTMs) function as knowledge repositories, containing extensive information from the original dataset. This naturally raises a question: Can PTMs effectively transfer knowledge to synthetic datasets, guiding DD accurately? To this end, we conduct preliminary experiments, confirming the contribution of PTMs to DD. Afterwards, we systematically study different options in PTMs, including initialization parameters, model architecture, training epoch and domain knowledge, revealing that: 1) Increasing model diversity enhances the performance of synthetic datasets; 2) Sub-optimal models can also assist in DD and outperform well-trained ones in certain cases; 3) Domain-specific PTMs are not mandatory for DD, but a reasonable domain match is crucial. Finally, by selecting optimal options, we significantly improve the cross-architecture generalization over baseline DD methods. We hope our work will facilitate researchers to develop better DD techniques. Our code is available at https://github.com/yaolu-zjut/DDInterpreter.

PathMLP: Smooth Path Towards High-order Homophily

Real-world graphs exhibit increasing heterophily, where nodes no longer tend to be connected to nodes with the same label, challenging the homophily assumption of classical graph neural networks (GNNs) and impeding their performance. Intriguingly, we observe that certain high-order information on heterophilous data exhibits high homophily, which motivates us to involve high-order information in node representation learning. However, common practices in GNNs to acquire high-order information mainly through increasing model depth and altering message-passing mechanisms, which, albeit effective to a certain extent, suffer from three shortcomings: 1) over-smoothing due to excessive model depth and propagation times; 2) high-order information is not fully utilized; 3) low computational efficiency. In this regard, we design a similarity-based path sampling strategy to capture smooth paths containing high-order homophily. Then we propose a lightweight model based on multi-layer perceptrons (MLP), named PathMLP, which can encode messages carried by paths via simple transformation and concatenation operations, and effectively learn node representations in heterophilous graphs through adaptive path aggregation. Extensive experiments demonstrate that our method outperforms baselines on 16 out of 20 datasets, underlining its effectiveness and superiority in alleviating the heterophily problem. In addition, our method is immune to over-smoothing and has high computational efficiency.

Subgraph Networks Based Contrastive Learning

Graph contrastive learning (GCL), as a self-supervised learning method, can solve the problem of annotated data scarcity. It mines explicit features in unannotated graphs to generate favorable graph representations for downstream tasks. Most existing GCL methods focus on the design of graph augmentation strategies and mutual information estimation operations. Graph augmentation produces augmented views by graph perturbations. These views preserve a locally similar structure and exploit explicit features. However, these methods have not considered the interaction existing in subgraphs. To explore the impact of substructure interactions on graph representations, we propose a novel framework called subgraph network-based contrastive learning (SGNCL). SGNCL applies a subgraph network generation strategy to produce augmented views. This strategy converts the original graph into an Edge-to-Node mapping network with both topological and attribute features. The single-shot augmented view is a first-order subgraph network that mines the interaction between nodes, node-edge, and edges. In addition, we also investigate the impact of the second-order subgraph augmentation on mining graph structure interactions, and further, propose a contrastive objective that fuses the first-order and second-order subgraph information. We compare SGNCL with classical and state-of-the-art graph contrastive learning methods on multiple benchmark datasets of different domains. Extensive experiments show that SGNCL achieves competitive or better performance (top three) on all datasets in unsupervised learning settings. Furthermore, SGNCL achieves the best average gain of 6.9\% in transfer learning compared to the best method. Finally, experiments also demonstrate that mining substructure interactions have positive implications for graph contrastive learning.

Clarify Confused Nodes Through Separated Learning

Graph neural networks (GNNs) have achieved remarkable advances in graph-oriented tasks. However, real-world graphs invariably contain a certain proportion of heterophilous nodes, challenging the homophily assumption of classical GNNs and hindering their performance. Most existing studies continue to design generic models with shared weights between heterophilous and homophilous nodes. Despite the incorporation of high-order message or multi-channel architectures, these efforts often fall short. A minority of studies attempt to train different node groups separately, but suffering from inappropriate separation metric and low efficiency. In this paper, we first propose a new metric, termed Neighborhood Confusion (NC), to facilitate a more reliable separation of nodes. We observe that node groups with different levels of NC values exhibit certain differences in intra-group accuracy and visualized embeddings. These pave a way for Neighborhood Confusion-guided Graph Convolutional Network (NCGCN), in which nodes are grouped by their NC values and accept intra-group weight sharing and message passing. Extensive experiments on both homophilous and heterophilous benchmarks demonstrate that NCGCN can effectively separate nodes and offers significant performance improvement compared to latest methods.

Exploring Inductive Biases in Contrastive Learning: A Clustering Perspective

This paper investigates the differences in data organization between contrastive and supervised learning methods, focusing on the concept of locally dense clusters. We introduce a novel metric, Relative Local Density (RLD), to quantitatively measure local density within clusters. Visual examples are provided to highlight the distinctions between locally dense clusters and globally dense ones. By comparing the clusters formed by contrastive and supervised learning, we reveal that contrastive learning generates locally dense clusters without global density, while supervised learning creates clusters with both local and global density. We further explore the use of a Graph Convolutional Network (GCN) classifier as an alternative to linear classifiers for handling locally dense clusters. Finally, we utilize t-SNE visualizations to substantiate the differences between the features generated by contrastive and supervised learning methods. We conclude by proposing future research directions, including the development of efficient classifiers tailored to contrastive learning and the creation of innovative augmentation algorithms.

Single Node Injection Label Specificity Attack on Graph Neural Networks via Reinforcement Learning

Graph neural networks (GNNs) have achieved remarkable success in various real-world applications. However, recent studies highlight the vulnerability of GNNs to malicious perturbations. Previous adversaries primarily focus on graph modifications or node injections to existing graphs, yielding promising results but with notable limitations. Graph modification attack~(GMA) requires manipulation of the original graph, which is often impractical, while graph injection attack~(GIA) necessitates training a surrogate model in the black-box setting, leading to significant performance degradation due to divergence between the surrogate architecture and the actual victim model. Furthermore, most methods concentrate on a single attack goal and lack a generalizable adversary to develop distinct attack strategies for diverse goals, thus limiting precise control over victim model behavior in real-world scenarios. To address these issues, we present a gradient-free generalizable adversary that injects a single malicious node to manipulate the classification result of a target node in the black-box evasion setting. We propose Gradient-free Generalizable Single Node Injection Attack, namely G$^2$-SNIA, a reinforcement learning framework employing Proximal Policy Optimization. By directly querying the victim model, G$^2$-SNIA learns patterns from exploration to achieve diverse attack goals with extremely limited attack budgets. Through comprehensive experiments over three acknowledged benchmark datasets and four prominent GNNs in the most challenging and realistic scenario, we demonstrate the superior performance of our proposed G$^2$-SNIA over the existing state-of-the-art baselines. Moreover, by comparing G$^2$-SNIA with multiple white-box evasion baselines, we confirm its capacity to generate solutions comparable to those of the best adversaries.

SR-init: An interpretable layer pruning method

Despite the popularization of deep neural networks (DNNs) in many fields, it is still challenging to deploy state-of-the-art models to resource-constrained devices due to high computational overhead. Model pruning provides a feasible solution to the aforementioned challenges. However, the interpretation of existing pruning criteria is always overlooked. To counter this issue, we propose a novel layer pruning method by exploring the Stochastic Re-initialization. Our SR-init method is inspired by the discovery that the accuracy drop due to stochastic re-initialization of layer parameters differs in various layers. On the basis of this observation, we come up with a layer pruning criterion, i.e., those layers that are not sensitive to stochastic re-initialization (low accuracy drop) produce less contribution to the model and could be pruned with acceptable loss. Afterward, we experimentally verify the interpretability of SR-init via feature visualization. The visual explanation demonstrates that SR-init is theoretically feasible, thus we compare it with state-of-the-art methods to further evaluate its practicability. As for ResNet56 on CIFAR-10 and CIFAR-100, SR-init achieves a great reduction in parameters (63.98% and 37.71%) with an ignorable drop in top-1 accuracy (-0.56% and 0.8%). With ResNet50 on ImageNet, we achieve a 15.59% FLOPs reduction by removing 39.29% of the parameters, with only a drop of 0.6% in top-1 accuracy. Our code is available at https://github.com/huitang-zjut/SR-init.

Neighborhood Homophily-Guided Graph Convolutional Network

Graph neural networks (GNNs) have achieved remarkable advances in graph-oriented tasks. However, many real-world graphs contain heterophily or low homophily, challenging the homophily assumption of classical GNNs and resulting in low performance. Although many studies have emerged to improve the universality of GNNs, they rarely consider the label reuse and the correlation of their proposed metrics and models. In this paper, we first design a new metric, named Neighborhood Homophily (\textit{NH}), to measure the label complexity or purity in the neighborhood of nodes. Furthermore, we incorporate this metric into the classical graph convolutional network (GCN) architecture and propose \textbf{N}eighborhood \textbf{H}omophily-\textbf{G}uided \textbf{G}raph \textbf{C}onvolutional \textbf{N}etwork (\textbf{NHGCN}). In this framework, nodes are grouped by estimated \textit{NH} values to achieve intra-group weight sharing during message propagation and aggregation. Then the generated node predictions are used to estimate and update new \textit{NH} values. The two processes of metric estimation and model inference are alternately optimized to achieve better node classification. Extensive experiments on both homophilous and heterophilous benchmarks demonstrate that \textbf{NHGCN} achieves state-of-the-art overall performance on semi-supervised node classification for the universality problem.

Data Augmentation on Graphs: A Survey

In recent years, graph representation learning has achieved remarkable success while suffering from low-quality data problems. As a mature technology to improve data quality in computer vision, data augmentation has also attracted increasing attention in graph domain. For promoting the development of this emerging research direction, in this survey, we comprehensively review and summarize the existing graph data augmentation (GDAug) techniques. Specifically, we first summarize a variety of feasible taxonomies, and then classify existing GDAug studies based on fine-grained graph elements. Furthermore, for each type of GDAug technique, we formalize the general definition, discuss the technical details, and give schematic illustration. In addition, we also summarize common performance metrics and specific design metrics for constructing a GDAug evaluation system. Finally, we summarize the applications of GDAug from both data and model levels, as well as future directions.