Kay Liu

Hanqing Yang, Hyungwoo Lee, Yuhang Yao et al.

The increasingly popular agentic AI paradigm promises to harness the power of multiple, general-purpose large language model (LLM) agents to collaboratively complete complex tasks. While many agentic AI systems reduce complexity through predefined workflows or fixed agent roles, the ideal is to support truly autonomous agents capable of emergent collaboration across many interacting agents. Yet in practice, such unstructured interactions often lead to redundant work and cascading failures that are difficult to interpret or correct. In this work, we study multi-agent systems composed of general-purpose LLM agents that solve problems through emergent collaboration, without relying on predefined roles, control flows, or communication constraints. We introduce the Dynamic Interaction Graph (DIG), which captures emergent collaboration as a time-evolving causal network of agent activations and interactions. DIG makes emergent collaboration observable and explainable for the first time, enabling real-time identification, explanation, and correction of collaboration-induced error patterns directly from agents' collaboration paths. Thus, DIG fills a critical gap in understanding how general LLM agents solve problems together in truly agentic multi-agent systems. The project webpage can be found at: https://happyeureka.github.io/dig.

Kay Liu, Yingtong Dou, Yue Zhao et al.

Detecting which nodes in graphs are outliers is a relatively new machine learning task with numerous applications. Despite the proliferation of algorithms developed in recent years for this task, there has been no standard comprehensive setting for performance evaluation. Consequently, it has been difficult to understand which methods work well and when under a broad range of settings. To bridge this gap, we present--to the best of our knowledge--the first comprehensive benchmark for unsupervised outlier node detection on static attributed graphs called BOND, with the following highlights. (1) We benchmark the outlier detection performance of 14 methods ranging from classical matrix factorization to the latest graph neural networks. (2) Using nine real datasets, our benchmark assesses how the different detection methods respond to two major types of synthetic outliers and separately to "organic" (real non-synthetic) outliers. (3) Using an existing random graph generation technique, we produce a family of synthetically generated datasets of different graph sizes that enable us to compare the running time and memory usage of the different outlier detection algorithms. Based on our experimental results, we discuss the pros and cons of existing graph outlier detection algorithms, and we highlight opportunities for future research. Importantly, our code is freely available and meant to be easily extendable: https://github.com/pygod-team/pygod/tree/main/benchmark

Kay Liu, Yingtong Dou, Xueying Ding et al.

PyGOD is an open-source Python library for detecting outliers in graph data. As the first comprehensive library of its kind, PyGOD supports a wide array of leading graph-based methods for outlier detection under an easy-to-use, well-documented API designed for use by both researchers and practitioners. PyGOD provides modularized components of the different detectors implemented so that users can easily customize each detector for their purposes. To ease the construction of detection workflows, PyGOD offers numerous commonly used utility functions. To scale computation to large graphs, PyGOD supports functionalities for deep models such as sampling and mini-batch processing. PyGOD uses best practices in fostering code reliability and maintainability, including unit testing, continuous integration, and code coverage. To facilitate accessibility, PyGOD is released under a BSD 2-Clause license at https://pygod.org and at the Python Package Index (PyPI).

Fangxin Wang, Lu Cheng, Ruocheng Guo et al.

We study fair machine learning (ML) under predictive uncertainty to enable reliable and trustworthy decision-making. The seminal work of ``equalized coverage'' proposed an uncertainty-aware fairness notion. However, it does not guarantee equal coverage rates across more fine-grained groups (e.g., low-income females) conditioning on the true label and is biased in the assessment of uncertainty. To tackle these limitations, we propose a new uncertainty-aware fairness -- Equal Opportunity of Coverage (EOC) -- that aims to achieve two properties: (1) coverage rates for different groups with similar outcomes are close, and (2) the coverage rate for the entire population remains at a predetermined level. Further, the prediction intervals should be narrow to be informative. We propose Binned Fair Quantile Regression (BFQR), a distribution-free post-processing method to improve EOC with reasonable width for any trained ML models. It first calibrates a hold-out set to bound deviation from EOC, then leverages conformal prediction to maintain EOC on a test set, meanwhile optimizing prediction interval width. Experimental results demonstrate the effectiveness of our method in improving EOC. Our code is publicly available at https://github.com/fangxin-wang/bfqr .

Kay Liu, Yuwei Han, Haoyan Xu et al.

Large Language Models (LLMs) have recently revolutionized machine learning on text-attributed graphs, but the application of LLMs to graph outlier detection, particularly in the context of fake news detection, remains significantly underexplored. One of the key challenges is the scarcity of large-scale, realistic, and well-annotated datasets that can serve as reliable benchmarks for outlier detection. To bridge this gap, we introduce TAGFN, a large-scale, real-world text-attributed graph dataset for outlier detection, specifically fake news detection. TAGFN enables rigorous evaluation of both traditional and LLM-based graph outlier detection methods. Furthermore, it facilitates the development of misinformation detection capabilities in LLMs through fine-tuning. We anticipate that TAGFN will be a valuable resource for the community, fostering progress in robust graph-based outlier detection and trustworthy AI. The dataset is publicly available at https://huggingface.co/datasets/kayzliu/TAGFN and our code is available at https://github.com/kayzliu/tagfn.

Henry Peng Zou, Zhengyao Gu, Yue Zhou et al.

Test-time computing approaches, which leverage additional computational resources during inference, have been proven effective in enhancing large language model performance. This work introduces a novel, linearly scaling approach, TestNUC, that improves test-time predictions by leveraging the local consistency of neighboring unlabeled data-it classifies an input instance by considering not only the model's prediction on that instance but also on neighboring unlabeled instances. We evaluate TestNUC across eight diverse datasets, spanning intent classification, topic mining, domain discovery, and emotion detection, demonstrating its consistent superiority over baseline methods such as standard prompting and self-consistency. Furthermore, TestNUC can be seamlessly integrated with existing test-time computing approaches, substantially boosting their performance. Our analysis reveals that TestNUC scales effectively with increasing amounts of unlabeled data and performs robustly across different embedding models, making it practical for real-world applications. Our code is available at https://github.com/HenryPengZou/TestNUC.

Kay Liu, Jiahao Ding, MohamadAli Torkamani et al.

While Transformers have revolutionized machine learning on various data, existing Transformers for temporal graphs face limitations in (1) restricted receptive fields, (2) overhead of subgraph extraction, and (3) suboptimal generalization capability beyond link prediction. In this paper, we rethink temporal graph Transformers and propose TGTOD, a novel end-to-end Temporal Graph Transformer for Outlier Detection. TGTOD employs global attention to model both structural and temporal dependencies within temporal graphs. To tackle scalability, our approach divides large temporal graphs into spatiotemporal patches, which are then processed by a hierarchical Transformer architecture comprising Patch Transformer, Cluster Transformer, and Temporal Transformer. We evaluate TGTOD on three public datasets under two settings, comparing with a wide range of baselines. Our experimental results demonstrate the effectiveness of TGTOD, achieving AP improvement of 61% on Elliptic. Furthermore, our efficiency evaluation shows that TGTOD reduces training time by 44x compared to existing Transformers for temporal graphs. To foster reproducibility, we make our implementation publicly available at https://github.com/kayzliu/tgtod.

Fangxin Wang, Kay Liu, Sourav Medya et al.

Graph self-training is a semi-supervised learning method that iteratively selects a set of unlabeled data to retrain the underlying graph neural network (GNN) model and improve its prediction performance. While selecting highly confident nodes has proven effective for self-training, this pseudo-labeling strategy ignores the combinatorial dependencies between nodes and suffers from a local view of the distribution. To overcome these issues, we propose BANGS, a novel framework that unifies the labeling strategy with conditional mutual information as the objective of node selection. Our approach -- grounded in game theory -- selects nodes in a combinatorial fashion and provides theoretical guarantees for robustness under noisy objective. More specifically, unlike traditional methods that rank and select nodes independently, BANGS considers nodes as a collective set in the self-training process. Our method demonstrates superior performance and robustness across various datasets, base models, and hyperparameter settings, outperforming existing techniques. The codebase is available on https://github.com/fangxin-wang/BANGS .

Wenjing Chang, Kay Liu, Philip S. Yu et al.

Graph anomaly detection (GAD) is increasingly crucial in various applications, ranging from financial fraud detection to fake news detection. However, current GAD methods largely overlook the fairness problem, which might result in discriminatory decisions skewed toward certain demographic groups defined on sensitive attributes (e.g., gender, religion, ethnicity, etc.). This greatly limits the applicability of these methods in real-world scenarios in light of societal and ethical restrictions. To address this critical gap, we make the first attempt to integrate fairness with utility in GAD decision-making. Specifically, we devise a novel DisEntangle-based FairnEss-aware aNomaly Detection framework on the attributed graph, named DEFEND. DEFEND first introduces disentanglement in GNNs to capture informative yet sensitive-irrelevant node representations, effectively reducing societal bias inherent in graph representation learning. Besides, to alleviate discriminatory bias in evaluating anomalous nodes, DEFEND adopts a reconstruction-based anomaly detection, which concentrates solely on node attributes without incorporating any graph structure. Additionally, given the inherent association between input and sensitive attributes, DEFEND constrains the correlation between the reconstruction error and the predicted sensitive attributes. Our empirical evaluations on real-world datasets reveal that DEFEND performs effectively in GAD and significantly enhances fairness compared to state-of-the-art baselines. To foster reproducibility, our code is available at https://github.com/AhaChang/DEFEND.

Wenjing Chang, Kay Liu, Kaize Ding et al.

In the web era, graph machine learning has been widely used on ubiquitous graph-structured data. As a pivotal component for bolstering web security and enhancing the robustness of graph-based applications, the significance of graph anomaly detection is continually increasing. While Graph Neural Networks (GNNs) have demonstrated efficacy in supervised and semi-supervised graph anomaly detection, their performance is contingent upon the availability of sufficient ground truth labels. The labor-intensive nature of identifying anomalies from complex graph structures poses a significant challenge in real-world applications. Despite that, the indirect supervision signals from other tasks (e.g., node classification) are relatively abundant. In this paper, we propose a novel MultItask acTIve Graph Anomaly deTEction framework, namely MITIGATE. Firstly, by coupling node classification tasks, MITIGATE obtains the capability to detect out-of-distribution nodes without known anomalies. Secondly, MITIGATE quantifies the informativeness of nodes by the confidence difference across tasks, allowing samples with conflicting predictions to provide informative yet not excessively challenging information for subsequent training. Finally, to enhance the likelihood of selecting representative nodes that are distant from known patterns, MITIGATE adopts a masked aggregation mechanism for distance measurement, considering both inherent features of nodes and current labeled status. Empirical studies on four datasets demonstrate that MITIGATE significantly outperforms the state-of-the-art methods for anomaly detection. Our code is publicly available at: https://github.com/AhaChang/MITIGATE.

Fangxin Wang, Yuqing Liu, Kay Liu et al.

Graph Neural Networks (GNNs) have been extensively used in various real-world applications. However, the predictive uncertainty of GNNs stemming from diverse sources such as inherent randomness in data and model training errors can lead to unstable and erroneous predictions. Therefore, identifying, quantifying, and utilizing uncertainty are essential to enhance the performance of the model for the downstream tasks as well as the reliability of the GNN predictions. This survey aims to provide a comprehensive overview of the GNNs from the perspective of uncertainty with an emphasis on its integration in graph learning. We compare and summarize existing graph uncertainty theory and methods, alongside the corresponding downstream tasks. Thereby, we bridge the gap between theory and practice, meanwhile connecting different GNN communities. Moreover, our work provides valuable insights into promising directions in this field.

Haoyan Xu, Kay Liu, Zhengtao Yao et al.

How can we train graph-based models to recognize unseen classes while keeping labeling costs low? Graph open-set learning (GOL) and out-of-distribution (OOD) detection aim to address this challenge by training models that can accurately classify known, in-distribution (ID) classes while identifying and handling previously unseen classes during inference. It is critical for high-stakes, real-world applications where models frequently encounter unexpected data, including finance, security, and healthcare. However, current GOL methods assume access to many labeled ID samples, which is unrealistic for large-scale graphs due to high annotation costs. In this paper, we propose LEGO-Learn (Label-Efficient Graph Open-set Learning), a novel framework that tackles open-set node classification on graphs within a given label budget by selecting the most informative ID nodes. LEGO-Learn employs a GNN-based filter to identify and exclude potential OOD nodes and then select highly informative ID nodes for labeling using the K-Medoids algorithm. To prevent the filter from discarding valuable ID examples, we introduce a classifier that differentiates between the C known ID classes and an additional class representing OOD nodes (hence, a C+1 classifier). This classifier uses a weighted cross-entropy loss to balance the removal of OOD nodes while retaining informative ID nodes. Experimental results on four real-world datasets demonstrate that LEGO-Learn significantly outperforms leading methods, with up to a 6.62% improvement in ID classification accuracy and a 7.49% increase in AUROC for OOD detection.

Qian Ma, Hongliang Chi, Hengrui Zhang et al.

The rise of self-supervised learning, which operates without the need for labeled data, has garnered significant interest within the graph learning community. This enthusiasm has led to the development of numerous Graph Contrastive Learning (GCL) techniques, all aiming to create a versatile graph encoder that leverages the wealth of unlabeled data for various downstream tasks. However, the current evaluation standards for GCL approaches are flawed due to the need for extensive hyper-parameter tuning during pre-training and the reliance on a single downstream task for assessment. These flaws can skew the evaluation away from the intended goals, potentially leading to misleading conclusions. In our paper, we thoroughly examine these shortcomings and offer fresh perspectives on how GCL methods are affected by hyper-parameter choices and the choice of downstream tasks for their evaluation. Additionally, we introduce an enhanced evaluation framework designed to more accurately gauge the effectiveness, consistency, and overall capability of GCL methods.

Kay Liu, Hengrui Zhang, Ziqing Hu et al.

A fundamental challenge confronting supervised graph outlier detection algorithms is the prevalent problem of class imbalance, where the scarcity of outlier instances compared to normal instances often results in suboptimal performance. Recently, generative models, especially diffusion models, have demonstrated their efficacy in synthesizing high-fidelity images. Despite their extraordinary generation quality, their potential in data augmentation for supervised graph outlier detection remains largely underexplored. To bridge this gap, we introduce GODM, a novel data augmentation for mitigating class imbalance in supervised Graph Outlier detection via latent Diffusion Models. Extensive experiments conducted on multiple datasets substantiate the effectiveness and efficiency of GODM. The case study further demonstrated the generation quality of our synthetic data. To foster accessibility and reproducibility, we encapsulate GODM into a plug-and-play package and release it at PyPI: https://pypi.org/project/godm/.