Kaize Ding

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

Song Wang, Kaize Ding, Chuxu Zhang et al.

Node classification is of great importance among various graph mining tasks. In practice, real-world graphs generally follow the long-tail distribution, where a large number of classes only consist of limited labeled nodes. Although Graph Neural Networks (GNNs) have achieved significant improvements in node classification, their performance decreases substantially in such a few-shot scenario. The main reason can be attributed to the vast generalization gap between meta-training and meta-test due to the task variance caused by different node/class distributions in meta-tasks (i.e., node-level and class-level variance). Therefore, to effectively alleviate the impact of task variance, we propose a task-adaptive node classification framework under the few-shot learning setting. Specifically, we first accumulate meta-knowledge across classes with abundant labeled nodes. Then we transfer such knowledge to the classes with limited labeled nodes via our proposed task-adaptive modules. In particular, to accommodate the different node/class distributions among meta-tasks, we propose three essential modules to perform \emph{node-level}, \emph{class-level}, and \emph{task-level} adaptations in each meta-task, respectively. In this way, our framework can conduct adaptations to different meta-tasks and thus advance the model generalization performance on meta-test tasks. Extensive experiments on four prevalent node classification datasets demonstrate the superiority of our framework over the state-of-the-art baselines. Our code is provided at https://github.com/SongW-SW/TENT.

Song Wang, Xingbo Fu, Kaize Ding et al.

Federated Learning (FL) enables multiple clients to collaboratively learn a machine learning model without exchanging their own local data. In this way, the server can exploit the computational power of all clients and train the model on a larger set of data samples among all clients. Although such a mechanism is proven to be effective in various fields, existing works generally assume that each client preserves sufficient data for training. In practice, however, certain clients may only contain a limited number of samples (i.e., few-shot samples). For example, the available photo data taken by a specific user with a new mobile device is relatively rare. In this scenario, existing FL efforts typically encounter a significant performance drop on these clients. Therefore, it is urgent to develop a few-shot model that can generalize to clients with limited data under the FL scenario. In this paper, we refer to this novel problem as federated few-shot learning. Nevertheless, the problem remains challenging due to two major reasons: the global data variance among clients (i.e., the difference in data distributions among clients) and the local data insufficiency in each client (i.e., the lack of adequate local data for training). To overcome these two challenges, we propose a novel federated few-shot learning framework with two separately updated models and dedicated training strategies to reduce the adverse impact of global data variance and local data insufficiency. Extensive experiments on four prevalent datasets that cover news articles and images validate the effectiveness of our framework compared with the state-of-the-art baselines. Our code is provided at https://github.com/SongW-SW/F2L.

Yichuan Li, Kaize Ding, Kyumin Lee

Self-supervised representation learning on text-attributed graphs, which aims to create expressive and generalizable representations for various downstream tasks, has received increasing research attention lately. However, existing methods either struggle to capture the full extent of structural context information or rely on task-specific training labels, which largely hampers their effectiveness and generalizability in practice. To solve the problem of self-supervised representation learning on text-attributed graphs, we develop a novel Graph-Centric Language model -- GRENADE. Specifically, GRENADE exploits the synergistic effect of both pre-trained language model and graph neural network by optimizing with two specialized self-supervised learning algorithms: graph-centric contrastive learning and graph-centric knowledge alignment. The proposed graph-centric self-supervised learning algorithms effectively help GRENADE to capture informative textual semantics as well as structural context information on text-attributed graphs. Through extensive experiments, GRENADE shows its superiority over state-of-the-art methods. Implementation is available at \url{https://github.com/bigheiniu/GRENADE}.

Qingcheng Zeng, Mingyu Jin, Qinkai Yu et al.

Large Language Models (LLMs) are employed across various high-stakes domains, where the reliability of their outputs is crucial. One commonly used method to assess the reliability of LLMs' responses is uncertainty estimation, which gauges the likelihood of their answers being correct. While many studies focus on improving the accuracy of uncertainty estimations for LLMs, our research investigates the fragility of uncertainty estimation and explores potential attacks. We demonstrate that an attacker can embed a backdoor in LLMs, which, when activated by a specific trigger in the input, manipulates the model's uncertainty without affecting the final output. Specifically, the proposed backdoor attack method can alter an LLM's output probability distribution, causing the probability distribution to converge towards an attacker-predefined distribution while ensuring that the top-1 prediction remains unchanged. Our experimental results demonstrate that this attack effectively undermines the model's self-evaluation reliability in multiple-choice questions. For instance, we achieved a 100 attack success rate (ASR) across three different triggering strategies in four models. Further, we investigate whether this manipulation generalizes across different prompts and domains. This work highlights a significant threat to the reliability of LLMs and underscores the need for future defenses against such attacks. The code is available at https://github.com/qcznlp/uncertainty_attack.

Zhangsihao Yang, Mengwei Ren, Kaize Ding et al.

Pretraining CNN models (i.e., UNet) through self-supervision has become a powerful approach to facilitate medical image segmentation under low annotation regimes. Recent contrastive learning methods encourage similar global representations when the same image undergoes different transformations, or enforce invariance across different image/patch features that are intrinsically correlated. However, CNN-extracted global and local features are limited in capturing long-range spatial dependencies that are essential in biological anatomy. To this end, we present a keypoint-augmented fusion layer that extracts representations preserving both short- and long-range self-attention. In particular, we augment the CNN feature map at multiple scales by incorporating an additional input that learns long-range spatial self-attention among localized keypoint features. Further, we introduce both global and local self-supervised pretraining for the framework. At the global scale, we obtain global representations from both the bottleneck of the UNet, and by aggregating multiscale keypoint features. These global features are subsequently regularized through image-level contrastive objectives. At the local scale, we define a distance-based criterion to first establish correspondences among keypoints and encourage similarity between their features. Through extensive experiments on both MRI and CT segmentation tasks, we demonstrate the architectural advantages of our proposed method in comparison to both CNN and Transformer-based UNets, when all architectures are trained with randomly initialized weights. With our proposed pretraining strategy, our method further outperforms existing SSL methods by producing more robust self-attention and achieving state-of-the-art segmentation results. The code is available at https://github.com/zshyang/kaf.git.

Chongyang Gao, Lixu Wang, Kaize Ding et al.

While large language models have demonstrated impressive performance across various domains and tasks, their security issues have become increasingly severe. Machine unlearning has emerged as a representative approach for model safety and security by removing the influence of undesired data on the target model. However, these methods do not sufficiently consider that unlearning requests in real-world scenarios are continuously emerging, especially in the context of LLMs, which may lead to accumulated model utility loss that eventually becomes unacceptable. Moreover, existing LLM unlearning methods often ignore previous data access limitations due to privacy concerns and copyright protection. Without previous data, the utility preservation during unlearning is much harder. To overcome these challenges, we propose the OOO framework that includes an Orthogonal low-rank adapter (LoRA) for continually unlearning requested data and an Out-Of-Distribution (OOD) detector to measure the similarity between input and unlearning data. The orthogonal LoRA achieves parameter disentanglement among continual unlearning requests. The OOD detector is trained with a novel contrastive entropy loss and utilizes a glocal-aware scoring mechanism. During inference, our OOO framework can decide whether and to what extent to load the unlearning LoRA based on the OOD detector's predicted similarity between the input and the unlearned knowledge. Notably, OOO's effectiveness does not rely on any retained data. We conducted extensive experiments on OOO and state-of-the-art LLM unlearning methods across three tasks and seven datasets. The results indicate that OOO consistently achieves the best unlearning effectiveness and utility preservation, especially when facing continuous unlearning requests. The source codes can be found at https://github.com/GCYZSL/O3-LLM-UNLEARNING.

Yixin Liu, Kaize Ding, Huan Liu et al.

Most existing deep learning models are trained based on the closed-world assumption, where the test data is assumed to be drawn i.i.d. from the same distribution as the training data, known as in-distribution (ID). However, when models are deployed in an open-world scenario, test samples can be out-of-distribution (OOD) and therefore should be handled with caution. To detect such OOD samples drawn from unknown distribution, OOD detection has received increasing attention lately. However, current endeavors mostly focus on grid-structured data and its application for graph-structured data remains under-explored. Considering the fact that data labeling on graphs is commonly time-expensive and labor-intensive, in this work we study the problem of unsupervised graph OOD detection, aiming at detecting OOD graphs solely based on unlabeled ID data. To achieve this goal, we develop a new graph contrastive learning framework GOOD-D for detecting OOD graphs without using any ground-truth labels. By performing hierarchical contrastive learning on the augmented graphs generated by our perturbation-free graph data augmentation method, GOOD-D is able to capture the latent ID patterns and accurately detect OOD graphs based on the semantic inconsistency in different granularities (i.e., node-level, graph-level, and group-level). As a pioneering work in unsupervised graph-level OOD detection, we build a comprehensive benchmark to compare our proposed approach with different state-of-the-art methods. The experiment results demonstrate the superiority of our approach over different methods on various datasets.

Chuxu Zhang, Kaize Ding, Jundong Li et al.

Graph representation learning has attracted tremendous attention due to its remarkable performance in many real-world applications. However, prevailing supervised graph representation learning models for specific tasks often suffer from label sparsity issue as data labeling is always time and resource consuming. In light of this, few-shot learning on graphs (FSLG), which combines the strengths of graph representation learning and few-shot learning together, has been proposed to tackle the performance degradation in face of limited annotated data challenge. There have been many studies working on FSLG recently. In this paper, we comprehensively survey these work in the form of a series of methods and applications. Specifically, we first introduce FSLG challenges and bases, then categorize and summarize existing work of FSLG in terms of three major graph mining tasks at different granularity levels, i.e., node, edge, and graph. Finally, we share our thoughts on some future research directions of FSLG. The authors of this survey have contributed significantly to the AI literature on FSLG over the last few years.

Shuyi Chen, Kaize Ding, Shixiang Zhu · gatech

Graph neural networks (GNNs) have excelled in various graph learning tasks, particularly node classification. However, their performance is often hampered by noisy measurements in real-world graphs, which can corrupt critical patterns in the data. To address this, we propose a novel uncertainty-aware graph learning framework inspired by distributionally robust optimization. Specifically, we use a graph neural network-based encoder to embed the node features and find the optimal node embeddings by minimizing the worst-case risk through a minimax formulation. Such an uncertainty-aware learning process leads to improved node representations and a more robust graph predictive model that effectively mitigates the impact of uncertainty arising from data noise. Our experimental results demonstrate superior predictive performance over baselines across noisy scenarios.

Kaize Ding, Elnaz Nouri, Guoqing Zheng et al.

The success of graph neural networks on graph-based web mining highly relies on abundant human-annotated data, which is laborious to obtain in practice. When only few labeled nodes are available, how to improve their robustness is a key to achieve replicable and sustainable graph semi-supervised learning. Though self-training has been shown to be powerful for semi-supervised learning, its application on graph-structured data may fail because (1) larger receptive fields are not leveraged to capture long-range node interactions, which exacerbates the difficulty of propagating feature-label patterns from labeled nodes to unlabeled nodes; and (2) limited labeled data makes it challenging to learn well-separated decision boundaries for different node classes without explicitly capturing the underlying semantic structure. To address the challenges of capturing informative structural and semantic knowledge, we propose a new graph data augmentation framework, AGST (Augmented Graph Self-Training), which is built with two new (i.e., structural and semantic) augmentation modules on top of a decoupled GST backbone. In this work, we investigate whether this novel framework can learn a robust graph predictive model under the low-data context. We conduct comprehensive evaluations on semi-supervised node classification under different scenarios of limited labeled-node data. The experimental results demonstrate the unique contributions of the novel data augmentation framework for node classification with few labeled data.

Zhen Tan, Song Wang, Kaize Ding et al.

Few-shot node classification is tasked to provide accurate predictions for nodes from novel classes with only few representative labeled nodes. This problem has drawn tremendous attention for its projection to prevailing real-world applications, such as product categorization for newly added commodity categories on an E-commerce platform with scarce records or diagnoses for rare diseases on a patient similarity graph. To tackle such challenging label scarcity issues in the non-Euclidean graph domain, meta-learning has become a successful and predominant paradigm. More recently, inspired by the development of graph self-supervised learning, transferring pretrained node embeddings for few-shot node classification could be a promising alternative to meta-learning but remains unexposed. In this work, we empirically demonstrate the potential of an alternative framework, \textit{Transductive Linear Probing}, that transfers pretrained node embeddings, which are learned from graph contrastive learning methods. We further extend the setting of few-shot node classification from standard fully supervised to a more realistic self-supervised setting, where meta-learning methods cannot be easily deployed due to the shortage of supervision from training classes. Surprisingly, even without any ground-truth labels, transductive linear probing with self-supervised graph contrastive pretraining can outperform the state-of-the-art fully supervised meta-learning based methods under the same protocol. We hope this work can shed new light on few-shot node classification problems and foster future research on learning from scarcely labeled instances on graphs.

Ujun Jeong, Kaize Ding, Lu Cheng et al.

Nowadays, fake news easily propagates through online social networks and becomes a grand threat to individuals and society. Assessing the authenticity of news is challenging due to its elaborately fabricated contents, making it difficult to obtain large-scale annotations for fake news data. Due to such data scarcity issues, detecting fake news tends to fail and overfit in the supervised setting. Recently, graph neural networks (GNNs) have been adopted to leverage the richer relational information among both labeled and unlabeled instances. Despite their promising results, they are inherently focused on pairwise relations between news, which can limit the expressive power for capturing fake news that spreads in a group-level. For example, detecting fake news can be more effective when we better understand relations between news pieces shared among susceptible users. To address those issues, we propose to leverage a hypergraph to represent group-wise interaction among news, while focusing on important news relations with its dual-level attention mechanism. Experiments based on two benchmark datasets show that our approach yields remarkable performance and maintains the high performance even with a small subset of labeled news data.

Zhen Tan, Ruocheng Guo, Kaize Ding et al.

Few-shot Node Classification (FSNC) is a challenge in graph representation learning where only a few labeled nodes per class are available for training. To tackle this issue, meta-learning has been proposed to transfer structural knowledge from base classes with abundant labels to target novel classes. However, existing solutions become ineffective or inapplicable when base classes have no or limited labeled nodes. To address this challenge, we propose an innovative method dubbed Virtual Node Tuning (VNT). Our approach utilizes a pretrained graph transformer as the encoder and injects virtual nodes as soft prompts in the embedding space, which can be optimized with few-shot labels in novel classes to modulate node embeddings for each specific FSNC task. A unique feature of VNT is that, by incorporating a Graph-based Pseudo Prompt Evolution (GPPE) module, VNT-GPPE can handle scenarios with sparse labels in base classes. Experimental results on four datasets demonstrate the superiority of the proposed approach in addressing FSNC with unlabeled or sparsely labeled base classes, outperforming existing state-of-the-art methods and even fully supervised baselines.

Baoyu Jing, Yuchen Yan, Kaize Ding et al.

A fundamental challenge of bipartite graph representation learning is how to extract informative node embeddings. Self-Supervised Learning (SSL) is a promising paradigm to address this challenge. Most recent bipartite graph SSL methods are based on contrastive learning which learns embeddings by discriminating positive and negative node pairs. Contrastive learning usually requires a large number of negative node pairs, which could lead to computational burden and semantic errors. In this paper, we introduce a novel synergistic representation learning model (STERLING) to learn node embeddings without negative node pairs. STERLING preserves the unique local and global synergies in bipartite graphs. The local synergies are captured by maximizing the similarity of the inter-type and intra-type positive node pairs, and the global synergies are captured by maximizing the mutual information of co-clusters. Theoretical analysis demonstrates that STERLING could improve the connectivity between different node types in the embedding space. Extensive empirical evaluation on various benchmark datasets and tasks demonstrates the effectiveness of STERLING for extracting node embeddings.

Song Wang, Yushun Dong, Kaize Ding et al.

Few-shot node classification aims at classifying nodes with limited labeled nodes as references. Recent few-shot node classification methods typically learn from classes with abundant labeled nodes (i.e., meta-training classes) and then generalize to classes with limited labeled nodes (i.e., meta-test classes). Nevertheless, on real-world graphs, it is usually difficult to obtain abundant labeled nodes for many classes. In practice, each meta-training class can only consist of several labeled nodes, known as the extremely weak supervision problem. In few-shot node classification, with extremely limited labeled nodes for meta-training, the generalization gap between meta-training and meta-test will become larger and thus lead to suboptimal performance. To tackle this issue, we study a novel problem of few-shot node classification with extremely weak supervision and propose a principled framework X-FNC under the prevalent meta-learning framework. Specifically, our goal is to accumulate meta-knowledge across different meta-training tasks with extremely weak supervision and generalize such knowledge to meta-test tasks. To address the challenges resulting from extremely scarce labeled nodes, we propose two essential modules to obtain pseudo-labeled nodes as extra references and effectively learn from extremely limited supervision information. We further conduct extensive experiments on four node classification datasets with extremely weak supervision to validate the superiority of our framework compared to the state-of-the-art baselines.

Yixin Liu, Kaize Ding, Qinghua Lu et al.

Graph-level anomaly detection (GLAD) aims to identify graphs that exhibit notable dissimilarity compared to the majority in a collection. However, current works primarily focus on evaluating graph-level abnormality while failing to provide meaningful explanations for the predictions, which largely limits their reliability and application scope. In this paper, we investigate a new challenging problem, explainable GLAD, where the learning objective is to predict the abnormality of each graph sample with corresponding explanations, i.e., the vital subgraph that leads to the predictions. To address this challenging problem, we propose a Self-Interpretable Graph aNomaly dETection model (SIGNET for short) that detects anomalous graphs as well as generates informative explanations simultaneously. Specifically, we first introduce the multi-view subgraph information bottleneck (MSIB) framework, serving as the design basis of our self-interpretable GLAD approach. This way SIGNET is able to not only measure the abnormality of each graph based on cross-view mutual information but also provide informative graph rationales by extracting bottleneck subgraphs from the input graph and its dual hypergraph in a self-supervised way. Extensive experiments on 16 datasets demonstrate the anomaly detection capability and self-interpretability of SIGNET.

Ziqing Wang, Yibo Wen, Abhishek Pandy et al.

In drug discovery, molecular optimization aims to iteratively refine a lead compound to improve molecular properties while preserving structural similarity to the original molecule. However, each oracle evaluation is expensive, making sample efficiency a key challenge for existing methods under a limited oracle budget. Trial-and-error approaches require many oracle calls, while methods that leverage external knowledge tend to reuse familiar templates and struggle on challenging objectives. A key missing piece is long-term memory that can ground decisions and provide reusable insights for future optimizations. To address this, we present MolMem (\textbf{Mol}ecular optimization with \textbf{Mem}ory), a multi-turn agentic reinforcement learning (RL) framework with a dual-memory system. Specifically, MolMem uses Static Exemplar Memory to retrieve relevant exemplars for cold-start grounding, and Evolving Skill Memory to distill successful trajectories into reusable strategies. Built on this memory-augmented formulation, we train the policy with dense step-wise rewards, turning costly rollouts into long-term knowledge that improves future optimization. Extensive experiments show that MolMem achieves 90\% success on single-property tasks (1.5$\times$ over the best baseline) and 52\% on multi-property tasks using only 500 oracle calls. Our code is available at https://github.com/REAL-Lab-NU/MolMem.

Xudong Chen, Yixin Liu, Hua Wei et al.

Large language models (LLMs) have become a strong foundation for multi-agent systems, but their effectiveness depends heavily on orchestration design. Across different tasks, role design, capacity assignment, and dependency construction jointly affect both solution quality and execution efficiency. Existing approaches automate parts of this design process, yet they often optimize these decisions partially or sequentially, and rely on execution-level feedback that provides limited credit assignment for local orchestration decisions. We propose LEMON (\textbf{L}earning \textbf{E}xecutable \textbf{M}ulti-agent \textbf{O}rchestratio\textbf{N} via Counterfactual Reinforcement Learning), an LLM-based orchestrator that generates an executable orchestration specification. The specification integrates task-specific roles, customized duties, capacity levels, and dependency structure into a single deployable system. To train the orchestrator, we augment the orchestration-level GRPO objective with a localized counterfactual signal that edits role, capacity, or dependency fields and applies the resulting reward contrast only to the edited spans. Experiments on six reasoning and coding benchmarks, including MMLU, GSM8K, AQuA, MultiArith, SVAMP, and HumanEval, show that LEMON achieves state-of-the-art performance among the evaluated multi-agent orchestration methods. Our code is available at https://anonymous.4open.science/r/LEMON-B23C.

Zhengyu Hu, Zheyuan Xiao, Linxin Song et al.

LLM training increasingly relies on teacher-generated supervision, from synthetic responses to reasoning traces and tool-use demonstrations. Current practice often chooses the highest-performing teacher to generate student training data, implicitly treating teacher test performance as a proxy for teaching quality. We show that this assumption can fail: even when multiple teachers provide correct answers to the same question, the answer from the strongest teacher is not necessarily the best supervision for a given student. To address this gap, we propose Student-Centric Answer Sampling (SCAS), a framework that selects from verified teacher-generated answers according to their estimated student-centric learning cost. Motivated by a token-wise gradient decomposition, we derive an efficient forward-only proxy for this cost and use it to guide answer selection during training. Experiments across 30 teacher models, 6 student base models, and 8 tasks show that SCAS consistently improves student performance, suggesting that effective distillation should prioritize supervision matched to the current student rather than teacher strength alone.

Zhengyu Hu, Linxin Song, Jieyu Zhang et al.

The use of large language models (LLMs) as judges, particularly in preference comparisons, has become widespread, but this reveals a notable bias towards longer responses, undermining the reliability of such evaluations. To better understand such bias, we propose to decompose the preference evaluation metric, specifically the win rate, into two key components: desirability and information mass, where the former is length-independent and related to trustworthiness such as correctness, toxicity, and consistency, and the latter is length-dependent and represents the amount of information in the response. We empirically demonstrated the decomposition through controlled experiments and found that response length impacts evaluations by influencing information mass. To derive a reliable evaluation metric that assesses content quality without being confounded by response length, we propose AdapAlpaca, a simple yet effective adjustment to win rate measurement. Specifically, AdapAlpaca ensures a fair comparison of response quality by aligning the lengths of reference and test model responses under equivalent length intervals.

Oscar Rivera, Ziqing Wang, Matthieu Dagommer et al.

Machine learning accelerates molecular property prediction, yet state-of-the-art Large Language Models and Graph Neural Networks operate as black boxes. In drug discovery, where safety is critical, this opacity risks masking false correlations and excluding human expertise. Existing interpretability methods suffer from the effectiveness-trustworthiness trade-off: explanations may fail to reflect a model's true reasoning, degrade performance, or lack domain grounding. Concept Bottleneck Models (CBMs) offer a solution by projecting inputs to human-interpretable concepts before readout, ensuring that explanations are inherently faithful to the decision process. However, adapting CBMs to chemistry faces three challenges: the Relevance Gap (selecting task-relevant concepts from a large descriptor space), the Annotation Gap (obtaining concept supervision for molecular data), and the Capacity Gap (degrading performance due to bottleneck constraints). We introduce GlassMol, a model-agnostic CBM that addresses these gaps through automated concept curation and LLM-guided concept selection. Experiments across thirteen benchmarks demonstrate that \method generally matches or exceeds black-box baselines, suggesting that interpretability does not sacrifice performance and challenging the commonly assumed trade-off. Code is available at https://github.com/walleio/GlassMol.

Jie Yang, Yifan Hu, Yuante Li et al.

Deep learning has achieved strong performance in Time Series Forecasting (TSF). However, we identify a critical representation paradox, termed Latent Chaos: models with accurate predictions often learn latent representations that are temporally disordered and lack continuity. We attribute this phenomenon to the dominant observation-space forecasting paradigm. Most TSF models minimize point-wise errors on noisy and partially observed data, which encourages shortcut solutions instead of the recovery of underlying system dynamics. To address this issue, we propose Latent Time Series Forecasting (LatentTSF), a novel paradigm that shifts TSF from observation regression to latent state prediction. Specifically, LatentTSF employs an AutoEncoder to project observations at each time step into a higher-dimensional latent state space. This expanded representation aims to capture underlying system variables and impose a smoother temporal structure. Forecasting is then performed entirely in the latent space, allowing the model to focus on learning structured temporal dynamics. Theoretical analysis demonstrates that our proposed latent objectives implicitly maximize mutual information between predicted latent states and ground-truth states and observations. Extensive experiments on widely-used benchmarks confirm that LatentTSF effectively mitigates latent chaos, achieving superior performance. Our code is available in https://github.com/Muyiiiii/LatentTSF.

Ruiyao Xu, Mihir Parmar, Tiankai Yang et al.

Learning from preference-based feedback has become an effective approach for aligning LLMs across diverse tasks. However, high-quality human-annotated preference data remains expensive and scarce. Existing methods address this challenge through either self-rewarding, which scales by using purely AI-generated labels but risks unreliability, or active learning, which ensures quality through oracle annotation but cannot fully leverage unlabeled data. In this paper, we present CoAct, a novel framework that synergistically combines self-rewarding and active learning through strategic human-AI collaboration. CoAct leverages self-consistency to identify both reliable self-labeled data and samples that require oracle verification. Additionally, oracle feedback guides the model to generate new instructions within its solvable capability. Evaluated on three reasoning benchmarks across two model families, CoAct achieves average improvements of +13.25% on GSM8K, +8.19% on MATH, and +13.16% on WebInstruct, consistently outperforming all baselines.

Jiazheng Li, Chi-Hao Wu, Yunze Liu et al.

Understanding ultra-long videos such as egocentric recordings, live streams, or surveillance footage spanning days to weeks, remains a challenge. For current multimodal LLMs: even with million-token context windows, frame budgets cover only tens of minutes of densely sampled video, and most evidence is discarded before inference begins. Memory-augmented and agentic approaches help with scale, but their retrieval remains fragmented across modalities and lacks long-range narrative summaries that span days or weeks. We propose \textbf{MAGIC-Video}, a training-free framework built around a multimodal memory graph with interleaved narrative chain: the graph unifies episodic, semantic, and visual content through six typed edges and supports cross-modal retrieval, while the chain distils long-horizon entity biographies and recurring activity events. At inference time, an agentic loop interleaves graph retrieval with narrative fact injection, covering both the modality and time dimensions of ultra-long video in a single retrieval pipeline. On EgoLifeQA, Ego-R1 and MM-Lifelong, MAGIC-Video consistently outperforms strong general-purpose, long-video, and agentic baselines, with gains of 10.1, 7.4, and 5.9 points over the prior best agentic system on each benchmark. Code is available at https://github.com/lijiazheng0917/MAGIC-video.

Suraj Jyothi Unni, Paras Sheth, Kaize Ding et al.

Discovering causal relationships in complex socio-behavioral systems is challenging but essential for informed decision-making. We present Upload, PREprocess, Visualize, and Evaluate (UPREVE), a user-friendly web-based graphical user interface (GUI) designed to simplify the process of causal discovery. UPREVE allows users to run multiple algorithms simultaneously, visualize causal relationships, and evaluate the accuracy of learned causal graphs. With its accessible interface and customizable features, UPREVE empowers researchers and practitioners in social computing and behavioral-cultural modeling (among others) to explore and understand causal relationships effectively. Our proposed solution aims to make causal discovery more accessible and user-friendly, enabling users to gain valuable insights for better decision-making.

Junjun Pan, Yixin Liu, Rui Miao et al.

Large language model (LLM)-based multi-agent systems (MAS) have shown strong capabilities in solving complex tasks. As MAS become increasingly autonomous in various safety-critical tasks, detecting malicious agents has become a critical security concern. Although existing graph anomaly detection (GAD)-based defenses can identify anomalous agents, they mainly rely on coarse sentence-level information and overlook fine-grained lexical cues, leading to suboptimal performance. Moreover, the lack of interpretability in these methods limits their reliability and real-world applicability. To address these limitations, we propose XG-Guard, an explainable and fine-grained safeguarding framework for detecting malicious agents in MAS. To incorporate both coarse and fine-grained textual information for anomalous agent identification, we utilize a bi-level agent encoder to jointly model the sentence- and token-level representations of each agent. A theme-based anomaly detector further captures the evolving discussion focus in MAS dialogues, while a bi-level score fusion mechanism quantifies token-level contributions for explanation. Extensive experiments across diverse MAS topologies and attack scenarios demonstrate robust detection performance and strong interpretability of XG-Guard.

Ruiyao Xu, Kaize Ding

Detecting anomalies or out-of-distribution (OOD) samples is critical for maintaining the reliability and trustworthiness of machine learning systems. Recently, Large Language Models (LLMs) have demonstrated their effectiveness not only in natural language processing but also in broader applications due to their advanced comprehension and generative capabilities. The integration of LLMs into anomaly and OOD detection marks a significant shift from the traditional paradigm in the field. This survey focuses on the problem of anomaly and OOD detection under the context of LLMs. We propose a new taxonomy to categorize existing approaches into two classes based on the role played by LLMs. Following our proposed taxonomy, we further discuss the related work under each of the categories and finally discuss potential challenges and directions for future research in this field. We also provide an up-to-date reading list of relevant papers.

Tiankai Yang, Yi Nian, Xinyuan Li et al.

Aligning large language models with human preferences must balance two competing goals: responding helpfully to legitimate requests and reliably refusing harmful ones. Most preference-based safety alignment methods collapse safety into a single scalar that is applied uniformly to every preference pair. The result is a model that looks safe on average but stays relatively unsafe on a minority of harm categories. We cast safety alignment as a per-category constrained optimization problem and derive Cat-DPO, a direct-preference-optimization algorithm with a separate adaptive safety margin for each harm category. The margin tightens when the model still produces unsafe responses on a category and relaxes once the model catches up, so the training signal tracks each category's current difficulty rather than averaging under one global rate. Across two LLM backbones and six preference-learning baselines, Cat-DPO improves aggregate helpfulness and harmlessness and compresses per-category safety variance and the best-to-worst gap, offering a drop-in per-category refinement of direct preference safety alignment.

Kexin Zhang, Shuhan Liu, Song Wang et al.

Distribution shifts on graphs -- the discrepancies in data distribution between training and employing a graph machine learning model -- are ubiquitous and often unavoidable in real-world scenarios. These shifts may severely deteriorate model performance, posing significant challenges for reliable graph machine learning. Consequently, there has been a surge in research on graph machine learning under distribution shifts, aiming to train models to achieve satisfactory performance on out-of-distribution (OOD) test data. In our survey, we provide an up-to-date and forward-looking review of deep graph learning under distribution shifts. Specifically, we cover three primary scenarios: graph OOD generalization, training-time graph OOD adaptation, and test-time graph OOD adaptation. We begin by formally formulating the problems and discussing various types of distribution shifts that can affect graph learning, such as covariate shifts and concept shifts. To provide a better understanding of the literature, we introduce a systematic taxonomy that classifies existing methods into model-centric and data-centric approaches, investigating the techniques used in each category. We also summarize commonly used datasets in this research area to facilitate further investigation. Finally, we point out promising research directions and the corresponding challenges to encourage further study in this vital domain. We also provide a continuously updated reading list at https://github.com/kaize0409/Awesome-Graph-OOD.

Shuhan Liu, Kaize Ding

Distribution shifts on graphs -- the data distribution discrepancies between training and testing a graph machine learning model, are often ubiquitous and unavoidable in real-world scenarios. Such shifts may severely deteriorate the performance of the model, posing significant challenges for reliable graph machine learning. Consequently, there has been a surge in research on graph Out-Of-Distribution (OOD) adaptation methods that aim to mitigate the distribution shifts and adapt the knowledge from one distribution to another. In our survey, we provide an up-to-date and forward-looking review of graph OOD adaptation methods, covering two main problem scenarios including training-time as well as test-time graph OOD adaptation. We start by formally formulating the two problems and then discuss different types of distribution shifts on graphs. Based on our proposed taxonomy for graph OOD adaptation, we systematically categorize the existing methods according to their learning paradigm and investigate the techniques behind them. Finally, we point out promising research directions and the corresponding challenges. We also provide a continuously updated reading list at https://github.com/kaize0409/Awesome-Graph-OOD-Adaptation.git

Kexin Zhang, Fuyuan Lyu, Xing Tang et al.

The evolution of previous Click-Through Rate (CTR) models has mainly been driven by proposing complex components, whether shallow or deep, that are adept at modeling feature interactions. However, there has been less focus on improving fusion design. Instead, two naive solutions, stacked and parallel fusion, are commonly used. Both solutions rely on pre-determined fusion connections and fixed fusion operations. It has been repetitively observed that changes in fusion design may result in different performances, highlighting the critical role that fusion plays in CTR models. While there have been attempts to refine these basic fusion strategies, these efforts have often been constrained to specific settings or dependent on specific components. Neural architecture search has also been introduced to partially deal with fusion design, but it comes with limitations. The complexity of the search space can lead to inefficient and ineffective results. To bridge this gap, we introduce OptFusion, a method that automates the learning of fusion, encompassing both the connection learning and the operation selection. We have proposed a one-shot learning algorithm tackling these tasks concurrently. Our experiments are conducted over three large-scale datasets. Extensive experiments prove both the effectiveness and efficiency of OptFusion in improving CTR model performance. Our code implementation is available here\url{https://github.com/kexin-kxzhang/OptFusion}.

Ziqing Wang, Kaize Ding

Node classification on text-attributed graphs (TAGs) is a fundamental task with broad applications in citation analysis, social networks, and recommendation systems. Current GNN-based approaches suffer from shallow text encoding and heavy dependence on labeled data, limiting their effectiveness in label-scarce settings. While large language models (LLMs) naturally address the text understanding gap with deep semantic reasoning, existing LLM-for-graph methods either still require abundant labels during training or fail to exploit the rich structural signals freely available in graph topology. Our key observation is that, in many real-world TAGs, edges predominantly connect similar nodes under the homophily principle, meaning graph topology inherently encodes class structure without any labels. Building on this insight, we reformulate node classification as a link prediction task and present HopRank, a fully self-supervised LLM-tuning framework for TAGs. HopRank constructs preference data via hierarchical hop-based sampling and employs adaptive preference learning to prioritize informative training signals without any class labels. At inference, nodes are classified by predicting their connection preferences to labeled anchors, with an adaptive early-exit voting scheme to improve efficiency. Experiments on three TAG benchmarks show that HopRank matches fully-supervised GNNs and substantially outperforms prior graph-LLM methods, despite using zero labeled training data.

Tiankai Yang, Jiate Li, Yi Nian et al.

LLM-based agents increasingly operate across repeated sessions, maintaining task states to ensure continuity. In many deployments, a single agent serves multiple users within a team or organization, reusing a shared knowledge layer across user identities. This shared persistence expands the failure surface: information that is locally valid for one user can silently degrade another user's outcome when the agent reapplies it without regard for scope. We refer to this failure mode as unintentional cross-user contamination (UCC). Unlike adversarial memory poisoning, UCC requires no attacker; it arises from benign interactions whose scope-bound artifacts persist and are later misapplied. We formalize UCC through a controlled evaluation protocol, introduce a taxonomy of three contamination types, and evaluate the problem in two shared-state mechanisms. Under raw shared state, benign interactions alone produce contamination rates of 57--71%. A write-time sanitization is effective when shared state is conversational, but leaves substantial residual risk when shared state includes executable artifacts, with contamination often manifesting as silent wrong answers. These results indicate that shared-state agents need artifact-level defenses beyond text-level sanitization to prevent silent cross-user failures.

Kexin Zhang, Baoyu Jing, K. Selçuk Candan et al.

Cross-domain time series imputation is an underexplored data-centric research task that presents significant challenges, particularly when the target domain suffers from high missing rates and domain shifts in temporal dynamics. Existing time series imputation approaches primarily focus on the single-domain setting, which cannot effectively adapt to a new domain with domain shifts. Meanwhile, conventional domain adaptation techniques struggle with data incompleteness, as they typically assume the data from both source and target domains are fully observed to enable adaptation. For the problem of cross-domain time series imputation, missing values introduce high uncertainty that hinders distribution alignment, making existing adaptation strategies ineffective. Specifically, our proposed solution tackles this problem from three perspectives: (i) Data: We introduce a frequency-based time series interpolation strategy that integrates shared spectral components from both domains while retaining domain-specific temporal structures, constructing informative priors for imputation. (ii) Model: We design a diffusion-based imputation model that effectively learns domain-shared representations and captures domain-specific temporal dependencies with dedicated denoising networks. (iii) Algorithm: We further propose a cross-domain consistency alignment strategy that selectively regularizes output-level domain discrepancies, enabling effective knowledge transfer while preserving domain-specific characteristics. Extensive experiments on three real-world datasets demonstrate the superiority of our proposed approach. Our code implementation is available here.

Ziqing Wang, Kexin Zhang, Zihan Zhao et al.

Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language, symbolic notations, with emerging extensions to incorporate multi-modal inputs. To advance the new field of LLM for molecular discovery, this survey provides an up-to-date and forward-looking review of the emerging use of LLMs for two central tasks: molecule generation and molecule optimization. Based on our proposed taxonomy for both problems, we analyze representative techniques in each category, highlighting how LLM capabilities are leveraged across different learning settings. In addition, we include the commonly used datasets and evaluation protocols. We conclude by discussing key challenges and future directions, positioning this survey as a resource for researchers working at the intersection of LLMs and molecular science. A continuously updated reading list is available at https://github.com/REAL-Lab-NU/Awesome-LLM-Centric-Molecular-Discovery.

Ruiyao Xu, Kaize Ding

Large Language Models (LLMs) have shown strong performance on text-attributed graphs (TAGs) due to their superior semantic understanding ability on textual node features. However, their effectiveness as predictors in the low-resource setting, where labeled nodes are severely limited and scarce, remains constrained since fine-tuning LLMs usually requires sufficient labeled data, especially when the TAG shows complex structural patterns. In essence, this paper targets two key challenges: (i) the difficulty of generating and selecting reliable pseudo labels on TAGs for LLMs, and (ii) the need to mitigate potential label noise when fine-tuning LLMs with pseudo labels. To counter the challenges, we propose a new framework, GNN-as-Judge, which can unleash the power of LLMs for few-shot semi-supervised learning on TAGs by incorporating the structural inductive bias of Graph Neural Networks (GNNs). Specifically, GNN-as-Judge introduces a collaborative pseudo-labeling strategy that first identifies the most influenced unlabeled nodes from labeled nodes, then exploits both the agreement and disagreement patterns between LLMs and GNNs to generate reliable labels. Furthermore, we develop a weakly-supervised LLM fine-tuning algorithm that can distill the knowledge from informative pseudo labels while mitigating the potential label noise. Experiments on multiple TAG datasets demonstrate that GNN-as-Judge significantly outperforms existing methods, particularly in low-resource regimes where labeled data are scarce.

Kaixiang Zhao, Lincan Li, Kaize Ding et al.

Machine learning (ML) models have significantly grown in complexity and utility, driving advances across multiple domains. However, substantial computational resources and specialized expertise have historically restricted their wide adoption. Machine-Learning-as-a-Service (MLaaS) platforms have addressed these barriers by providing scalable, convenient, and affordable access to sophisticated ML models through user-friendly APIs. While this accessibility promotes widespread use of advanced ML capabilities, it also introduces vulnerabilities exploited through Model Extraction Attacks (MEAs). Recent studies have demonstrated that adversaries can systematically replicate a target model's functionality by interacting with publicly exposed interfaces, posing threats to intellectual property, privacy, and system security. In this paper, we offer a comprehensive survey of MEAs and corresponding defense strategies. We propose a novel taxonomy that classifies MEAs according to attack mechanisms, defense approaches, and computing environments. Our analysis covers various attack techniques, evaluates their effectiveness, and highlights challenges faced by existing defenses, particularly the critical trade-off between preserving model utility and ensuring security. We further assess MEAs within different computing paradigms and discuss their technical, ethical, legal, and societal implications, along with promising directions for future research. This systematic survey aims to serve as a valuable reference for researchers, practitioners, and policymakers engaged in AI security and privacy. Additionally, we maintain an online repository continuously updated with related literature at https://github.com/kzhao5/ModelExtractionPapers.

Jie Yang, Yifan Hu, Kexin Zhang et al.

Missing values are common in real-world time series, and multivariate time series forecasting with missing values (MTSF-M) has become a crucial area of research for ensuring reliable predictions. To address the challenge of missing data, current approaches have developed an imputation-then-prediction framework that uses imputation modules to fill in missing values, followed by forecasting on the imputed data. However, this framework overlooks a critical issue: there is no ground truth for the missing values, making the imputation process susceptible to errors that can degrade prediction accuracy. In this paper, we conduct a systematic empirical study and reveal that imputation without direct supervision can corrupt the underlying data distribution and actively degrade prediction accuracy. To address this, we propose a paradigm shift that moves away from imputation and directly predicts from the partially observed time series. We introduce Consistency-Regularized Information Bottleneck (CRIB), a novel framework built on the Information Bottleneck principle. CRIB combines a unified-variate attention mechanism with a consistency regularization scheme to learn robust representations that filter out noise introduced by missing values while preserving essential predictive signals. Comprehensive experiments on four real-world datasets demonstrate the effectiveness of CRIB, which predicts accurately even under high missing rates. Our code is available in https://github.com/Muyiiiii/CRIB.

Ziqi Gao, Yaotian Zhu, Qingcheng Zeng et al.

Probing studies what information is encoded in a frozen LLM's layer representations by training a lightweight predictor on top of them. Beyond analysis, probes are often used operationally in probe-then-steer pipelines: a learned concept vector is extracted from a probe and injected via additive activation steering by adding it to a layer representation during the forward pass. The effectiveness of this pipeline hinges on estimating concept vectors that are accurate, directionally stable under ablation, and inexpensive to obtain. Motivated by these desiderata, we propose RAPTOR (Ridge-Adaptive Logistic Probe), a simple L2-regularized logistic probe whose validation-tuned ridge strength yields concept vectors from normalized weights. Across extensive experiments on instruction-tuned LLMs and human-written concept datasets, RAPTOR matches or exceeds strong baselines in accuracy while achieving competitive directional stability and substantially lower training cost; these quantitative results are supported by qualitative downstream steering demonstrations. Finally, using the Convex Gaussian Min-max Theorem (CGMT), we provide a mechanistic characterization of ridge logistic regression in an idealized Gaussian teacher-student model in the high-dimensional few-shot regime, explaining how penalty strength mediates probe accuracy and concept-vector stability and yielding structural predictions that qualitatively align with trends observed on real LLM embeddings.

Jie Yang, Kexin Zhang, Guibin Zhang et al.

Time Series Imputation (TSI), which aims to recover missing values in temporal data, remains a fundamental challenge due to the complex and often high-rate missingness in real-world scenarios. Existing models typically optimize the point-wise reconstruction loss, focusing on recovering numerical values (local information). However, we observe that under high missing rates, these models still perform well in the training phase yet produce poor imputations and distorted latent representation distributions (global information) in the inference phase. This reveals a critical optimization dilemma: current objectives lack global guidance, leading models to overfit local noise and fail to capture global information of the data. To address this issue, we propose a new training paradigm, Glocal Information Bottleneck (Glocal-IB). Glocal-IB is model-agnostic and extends the standard IB framework by introducing a Global Alignment loss, derived from a tractable mutual information approximation. This loss aligns the latent representations of masked inputs with those of their originally observed counterparts. It helps the model retain global structure and local details while suppressing noise caused by missing values, giving rise to better generalization under high missingness. Extensive experiments on nine datasets confirm that Glocal-IB leads to consistently improved performance and aligned latent representations under missingness. Our code implementation is available in https://github.com/Muyiiiii/NeurIPS-25-Glocal-IB.

Ziqing Wang, Chengsheng Mao, Xiaole Wen et al.

Medical Multimodal Large Language Models (Med-MLLMs) have shown great promise in medical visual question answering (Med-VQA). However, when deployed in low-resource settings where abundant labeled data are unavailable, existing Med-MLLMs commonly fail due to their medical reasoning capability bottlenecks: (i) the intrinsic reasoning bottleneck that ignores the details from the medical image; (ii) the extrinsic reasoning bottleneck that fails to incorporate specialized medical knowledge. To address those limitations, we propose AMANDA, a training-free agentic framework that performs medical knowledge augmentation via LLM agents. Specifically, our intrinsic medical knowledge augmentation focuses on coarse-to-fine question decomposition for comprehensive diagnosis, while extrinsic medical knowledge augmentation grounds the reasoning process via biomedical knowledge graph retrieval. Extensive experiments across eight Med-VQA benchmarks demonstrate substantial improvements in both zero-shot and few-shot Med-VQA settings. The code is available at https://github.com/REAL-Lab-NU/AMANDA.

Yili Wang, Yixin Liu, Xu Shen et al.

To build safe and reliable graph machine learning systems, unsupervised graph-level anomaly detection (GLAD) and unsupervised graph-level out-of-distribution (OOD) detection (GLOD) have received significant attention in recent years. Though those two lines of research indeed share the same objective, they have been studied independently in the community due to distinct evaluation setups, creating a gap that hinders the application and evaluation of methods from one to the other. To bridge the gap, in this work, we present a \underline{\textbf{U}}nified \underline{\textbf{B}}enchmark for unsupervised \underline{\textbf{G}}raph-level \underline{\textbf{O}}OD and anoma\underline{\textbf{L}}y \underline{\textbf{D}}etection (\ourmethod), a comprehensive evaluation framework that unifies GLAD and GLOD under the concept of generalized graph-level OOD detection. Our benchmark encompasses 35 datasets spanning four practical anomaly and OOD detection scenarios, facilitating the comparison of 18 representative GLAD/GLOD methods. We conduct multi-dimensional analyses to explore the effectiveness, OOD sensitivity spectrum, robustness, and efficiency of existing methods, shedding light on their strengths and limitations. Furthermore, we provide an open-source codebase (https://github.com/UB-GOLD/UB-GOLD) of \ourmethod to foster reproducible research and outline potential directions for future investigations based on our insights.

Wenjie Du, Jun Wang, Linglong Qian et al.

Effective imputation is a crucial preprocessing step for time series analysis. Despite the development of numerous deep learning algorithms for time series imputation, the community lacks standardized and comprehensive benchmark platforms to effectively evaluate imputation performance across different settings. Moreover, although many deep learning forecasting algorithms have demonstrated excellent performance, whether their modelling achievements can be transferred to time series imputation tasks remains unexplored. To bridge these gaps, we develop TSI-Bench, the first (to our knowledge) comprehensive benchmark suite for time series imputation utilizing deep learning techniques. The TSI-Bench pipeline standardizes experimental settings to enable fair evaluation of imputation algorithms and identification of meaningful insights into the influence of domain-appropriate missing rates and patterns on model performance. Furthermore, TSI-Bench innovatively provides a systematic paradigm to tailor time series forecasting algorithms for imputation purposes. Our extensive study across 34,804 experiments, 28 algorithms, and 8 datasets with diverse missingness scenarios demonstrates TSI-Bench's effectiveness in diverse downstream tasks and potential to unlock future directions in time series imputation research and analysis. All source code and experiment logs are released at https://github.com/WenjieDu/AwesomeImputation.

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.

Mingyu Jin, Qinkai Yu, Jingyuan Huang et al.

Large language models (LLMs) have shown remarkable performances across a wide range of tasks. However, the mechanisms by which these models encode tasks of varying complexities remain poorly understood. In this paper, we explore the hypothesis that LLMs process concepts of varying complexities in different layers, introducing the idea of "Concept Depth" to suggest that more complex concepts are typically acquired in deeper layers. Specifically, we categorize concepts based on their level of abstraction, defining them in the order of increasing complexity within factual, emotional, and inferential tasks. We conduct extensive probing experiments using layer-wise representations across various LLM families (Gemma, LLaMA, Qwen) on various datasets spanning the three domains of tasks. Our findings reveal that models could efficiently conduct probing for simpler tasks in shallow layers, and more complex tasks typically necessitate deeper layers for accurate understanding. Additionally, we examine how external factors, such as adding noise to the input and quantizing the model weights, might affect layer-wise representations. Our findings suggest that these factors can impede the development of a conceptual understanding of LLMs until deeper layers are explored. We hope that our proposed concept and experimental insights will enhance the understanding of the mechanisms underlying LLMs. Our codes are available at https://github.com/Luckfort/CD.

Xiongxiao Xu, Kaize Ding, Canyu Chen et al.

Graph anomaly detection has long been an important problem in various domains pertaining to information security such as financial fraud, social spam and network intrusion. The majority of existing methods are performed in an unsupervised manner, as labeled anomalies in a large scale are often too expensive to acquire. However, the identified anomalies may turn out to be uninteresting data instances due to the lack of prior knowledge. In real-world scenarios, it is often feasible to obtain limited labeled anomalies, which have great potential to advance graph anomaly detection. However, the work exploring limited labeled anomalies and a large amount of unlabeled nodes in graphs to detect anomalies is relatively limited. Therefore, in this paper, we study an important problem of few-shot graph anomaly detection. Nonetheless, it is challenging to fully leverage the information of few-shot anomalous nodes due to the irregularity of anomalies and the overfitting issue in the few-shot learning. To tackle the above challenges, we propose a novel meta-learning based framework, MetaGAD, that learns to adapt the knowledge from self-supervised learning to few-shot supervised learning for graph anomaly detection. In specific, we formulate the problem as a bi-level optimization, ensuring MetaGAD converging to minimizing the validation loss, thus enhancing the generalization capacity. The comprehensive experiments on six real-world datasets with synthetic anomalies and "organic" anomalies (available in the datasets) demonstrate the effectiveness of MetaGAD in detecting anomalies with few-shot anomalies. The code is available at https://github.com/XiongxiaoXu/MetaGAD.

Kaize Ding, Yancheng Wang, Yingzhen Yang et al.

Graph Contrastive Learning (GCL) has recently drawn much research interest for learning generalizable node representations in a self-supervised manner. In general, the contrastive learning process in GCL is performed on top of the representations learned by a graph neural network (GNN) backbone, which transforms and propagates the node contextual information based on its local neighborhoods. However, nodes sharing similar characteristics may not always be geographically close, which poses a great challenge for unsupervised GCL efforts due to their inherent limitations in capturing such global graph knowledge. In this work, we address their inherent limitations by proposing a simple yet effective framework -- Simple Neural Networks with Structural and Semantic Contrastive Learning} (S^3-CL). Notably, by virtue of the proposed structural and semantic contrastive learning algorithms, even a simple neural network can learn expressive node representations that preserve valuable global structural and semantic patterns. Our experiments demonstrate that the node representations learned by S^3-CL achieve superior performance on different downstream tasks compared with the state-of-the-art unsupervised GCL methods. Implementation and more experimental details are publicly available at \url{https://github.com/kaize0409/S-3-CL.}

Yushun Dong, Kaize Ding, Brian Jalaian et al.

Graph Neural Networks have recently become a prevailing paradigm for various high-impact graph analytical problems. Existing efforts can be mainly categorized as spectral-based and spatial-based methods. The major challenge for the former is to find an appropriate graph filter to distill discriminative information from input signals for learning. Recently, myriads of explorations are made to achieve better graph filters, e.g., Graph Convolutional Network (GCN), which leverages Chebyshev polynomial truncation to seek an approximation of graph filters and bridge these two families of methods. Nevertheless, it has been shown in recent studies that GCN and its variants are essentially employing fixed low-pass filters to perform information denoising. Thus their learning capability is rather limited and may over-smooth node representations at deeper layers. To tackle these problems, we develop a novel graph neural network framework AdaGNN with a well-designed adaptive frequency response filter. At its core, AdaGNN leverages a simple but elegant trainable filter that spans across multiple layers to capture the varying importance of different frequency components for node representation learning. The inherent differences among different feature channels are also well captured by the filter. As such, it empowers AdaGNN with stronger expressiveness and naturally alleviates the over-smoothing problem. We empirically validate the effectiveness of the proposed framework on various benchmark datasets. Theoretical analysis is also provided to show the superiority of the proposed AdaGNN. The open-source implementation of AdaGNN can be found here: https://github.com/yushundong/AdaGNN.

Lincan Li, Jiaqi Li, Catherine Chen et al.

In recent years, large language models (LLMs) have been widely adopted in political science tasks such as election prediction, sentiment analysis, policy impact assessment, and misinformation detection. Meanwhile, the need to systematically understand how LLMs can further revolutionize the field also becomes urgent. In this work, we--a multidisciplinary team of researchers spanning computer science and political science--present the first principled framework termed Political-LLM to advance the comprehensive understanding of integrating LLMs into computational political science. Specifically, we first introduce a fundamental taxonomy classifying the existing explorations into two perspectives: political science and computational methodologies. In particular, from the political science perspective, we highlight the role of LLMs in automating predictive and generative tasks, simulating behavior dynamics, and improving causal inference through tools like counterfactual generation; from a computational perspective, we introduce advancements in data preparation, fine-tuning, and evaluation methods for LLMs that are tailored to political contexts. We identify key challenges and future directions, emphasizing the development of domain-specific datasets, addressing issues of bias and fairness, incorporating human expertise, and redefining evaluation criteria to align with the unique requirements of computational political science. Political-LLM seeks to serve as a guidebook for researchers to foster an informed, ethical, and impactful use of Artificial Intelligence in political science. Our online resource is available at: http://political-llm.org/.