Graph Neural Networks (GNNs) have achieved great success in dealing with non-Euclidean graph-structured data and have been widely deployed in many real-world applications. However, their effectiveness is often jeopardized under class-imbalanced training sets. Most existing studies have analyzed class-imbalanced node classification from a supervised learning perspective, they do not fully utilize the large number of unlabeled nodes in semi-supervised scenarios. We claim that the supervised signal is just the tip of the iceberg and a large number of unlabeled nodes have not yet been effectively utilized. In this work, we propose IceBerg, a debiased self-training framework to address the class-imbalanced and few-shot challenges for GNNs at the same time. Specifically, to figure out the Matthew effect and label distribution shift in self-training, we propose Double Balancing, which can largely improve the performance of existing baselines with just a few lines of code as a simple plug-and-play module. Secondly, to enhance the long-range propagation capability of GNNs, we disentangle the propagation and transformation operations of GNNs. Therefore, the weak supervision signals can propagate more effectively to address the few-shot issue. In summary, we find that leveraging unlabeled nodes can significantly enhance the performance of GNNs in class-imbalanced and few-shot scenarios, and even small, surgical modifications can lead to substantial performance improvements. Systematic experiments on benchmark datasets show that our method can deliver considerable performance gain over existing class-imbalanced node classification baselines. Additionally, due to IceBerg's outstanding ability to leverage unsupervised signals, it also achieves state-of-the-art results in few-shot node classification scenarios. The code of IceBerg is available at: https://github.com/ZhixunLEE/IceBerg.

With the emergence of various molecular tasks and massive datasets, how to perform efficient training has become an urgent yet under-explored issue in the area. Data pruning (DP), as an oft-stated approach to saving training burdens, filters out less influential samples to form a coreset for training. However, the increasing reliance on pretrained models for molecular tasks renders traditional in-domain DP methods incompatible. Therefore, we propose a **Mol**ecular data **P**runing framework for **e**nhanced **G**eneralization (**MolPeg**), which focuses on the source-free data pruning scenario, where data pruning is applied with pretrained models. By maintaining two models with different updating paces during training, we introduce a novel scoring function to measure the informativeness of samples based on the loss discrepancy. As a plug-and-play framework, MolPeg realizes the perception of both source and target domain and consistently outperforms existing DP methods across four downstream tasks. Remarkably, it can surpass the performance obtained from full-dataset training, even when pruning up to 60-70% of the data on HIV and PCBA dataset. Our work suggests that the discovery of effective data-pruning metrics could provide a viable path to both enhanced efficiency and superior generalization in transfer learning.

Training high-quality deep models necessitates vast amounts of data, resulting in overwhelming computational and memory demands. Recently, data pruning, distillation, and coreset selection have been developed to streamline data volume by \textit{retaining}, \textit{synthesizing}, or \textit{selecting} a small yet informative subset from the full set. Among these methods, data pruning incurs the least additional training cost and offers the most practical acceleration benefits. However, it is the most vulnerable, often suffering significant performance degradation with imbalanced or biased data schema, thus raising concerns about its accuracy and reliability in on-device deployment. Therefore, there is a looming need for a new data pruning paradigm that maintains the efficiency of previous practices while ensuring balance and robustness. Unlike the fields of computer vision and natural language processing, where mature solutions have been developed to address these issues, graph neural networks (GNNs) continue to struggle with increasingly large-scale, imbalanced, and noisy datasets, lacking a unified dataset pruning solution. To achieve this, we introduce a novel dynamic soft-pruning method, \ourmethod, designed to update the training ``basket'' during the process using trainable prototypes. \ourmethod first constructs a well-modeled graph embedding hypersphere and then samples \textit{representative, balanced, and unbiased subsets} from this embedding space, which achieves the goal we called {\fontfamily{lmtt}\selectfont \textbf{Graph Training Debugging}}. Extensive experiments on four datasets across three GNN backbones, demonstrate that \ourmethod (I) achieves or surpasses the performance of the full dataset with $30\%\sim50\%$ fewer training samples, (II) attains up to a $2.81\times$ lossless training speedup, and (III) outperforms state-of-the-art pruning methods in imbalanced training and noisy training scenarios by $0.3\%\sim4.3\%$ and $3.6\%\sim7.8\%$, respectively.

Molecular Representation Learning (MRL) has emerged as a powerful tool for drug and materials discovery in a variety of tasks such as virtual screening and inverse design. While there has been a surge of interest in advancing model-centric techniques, the influence of both data quantity and quality on molecular representations is not yet clearly understood within this field. In this paper, we delve into the neural scaling behaviors of MRL from a data-centric viewpoint, examining four key dimensions: (1) data modalities, (2) dataset splitting, (3) the role of pre-training, and (4) model capacity.Our empirical studies confirm a consistent power-law relationship between data volume and MRL performance across these dimensions. Additionally, through detailed analysis, we identify potential avenues for improving learning efficiency.To challenge these scaling laws, we adapt seven popular data pruning strategies to molecular data and benchmark their performance. Our findings underline the importance of data-centric MRL and highlight possible directions for future research.

Graph Structure Learning (GSL) has recently garnered considerable attention due to its ability to optimize both the parameters of Graph Neural Networks (GNNs) and the computation graph structure simultaneously. Despite the proliferation of GSL methods developed in recent years, there is no standard experimental setting or fair comparison for performance evaluation, which creates a great obstacle to understanding the progress in this field. To fill this gap, we systematically analyze the performance of GSL in different scenarios and develop a comprehensive Graph Structure Learning Benchmark (GSLB) curated from 20 diverse graph datasets and 16 distinct GSL algorithms. Specifically, GSLB systematically investigates the characteristics of GSL in terms of three dimensions: effectiveness, robustness, and complexity. We comprehensively evaluate state-of-the-art GSL algorithms in node- and graph-level tasks, and analyze their performance in robust learning and model complexity. Further, to facilitate reproducible research, we have developed an easy-to-use library for training, evaluating, and visualizing different GSL methods. Empirical results of our extensive experiments demonstrate the ability of GSL and reveal its potential benefits on various downstream tasks, offering insights and opportunities for future research. The code of GSLB is available at: https://github.com/GSL-Benchmark/GSLB.

Graph-based fraud detection has heretofore received considerable attention. Owning to the great success of Graph Neural Networks (GNNs), many approaches adopting GNNs for fraud detection has been gaining momentum. However, most existing methods are based on the strong inductive bias of homophily, which indicates that the context neighbors tend to have same labels or similar features. In real scenarios, fraudsters often engage in camouflage behaviors in order to avoid detection system. Therefore, the homophilic assumption no longer holds, which is known as the inconsistency problem. In this paper, we argue that the performance degradation is mainly attributed to the inconsistency between topology and attribute. To address this problem, we propose to disentangle the fraud network into two views, each corresponding to topology and attribute respectively. Then we propose a simple and effective method that uses the attention mechanism to adaptively fuse two views which captures data-specific preference. In addition, we further improve it by introducing mutual information constraints for topology and attribute. To this end, we propose a Disentangled Information Graph Neural Network (DIGNN) model, which utilizes variational bounds to find an approximate solution to our proposed optimization objective function. Extensive experiments demonstrate that our model can significantly outperform state-of-the-art baselines on real-world fraud detection datasets.

Many real-world IoT systems, which include a variety of internet-connected sensory devices, produce substantial amounts of multivariate time series data. Meanwhile, vital IoT infrastructures like smart power grids and water distribution networks are frequently targeted by cyber-attacks, making anomaly detection an important study topic. Modeling such relatedness is, nevertheless, unavoidable for any efficient and effective anomaly detection system, given the intricate topological and nonlinear connections that are originally unknown among sensors. Furthermore, detecting anomalies in multivariate time series is difficult due to their temporal dependency and stochasticity. This paper presented GTA, a new framework for multivariate time series anomaly detection that involves automatically learning a graph structure, graph convolution, and modeling temporal dependency using a Transformer-based architecture. The connection learning policy, which is based on the Gumbel-softmax sampling approach to learn bi-directed links among sensors directly, is at the heart of learning graph structure. To describe the anomaly information flow between network nodes, we introduced a new graph convolution called Influence Propagation convolution. In addition, to tackle the quadratic complexity barrier, we suggested a multi-branch attention mechanism to replace the original multi-head self-attention method. Extensive experiments on four publicly available anomaly detection benchmarks further demonstrate the superiority of our approach over alternative state-of-the-arts. Codes are available at https://github.com/ZEKAICHEN/GTA.