Unifying Unsupervised Graph-Level Anomaly Detection and Out-of-Distribution Detection: A Benchmark

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 Unified Benchmark for unsupervised Graph-level OOD and anomaly Detection (our method), 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 16 representative GLAD/GLOD methods. We conduct multi-dimensional analyses to explore the effectiveness, generalizability, 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 our method to foster reproducible research and outline potential directions for future investigations based on our insights.

The Heterophilic Snowflake Hypothesis: Training and Empowering GNNs for Heterophilic Graphs

Graph Neural Networks (GNNs) have become pivotal tools for a range of graph-based learning tasks. Notably, most current GNN architectures operate under the assumption of homophily, whether explicitly or implicitly. While this underlying assumption is frequently adopted, it is not universally applicable, which can result in potential shortcomings in learning effectiveness. In this paper, \textbf{for the first time}, we transfer the prevailing concept of ``one node one receptive field" to the heterophilic graph. By constructing a proxy label predictor, we enable each node to possess a latent prediction distribution, which assists connected nodes in determining whether they should aggregate their associated neighbors. Ultimately, every node can have its own unique aggregation hop and pattern, much like each snowflake is unique and possesses its own characteristics. Based on observations, we innovatively introduce the Heterophily Snowflake Hypothesis and provide an effective solution to guide and facilitate research on heterophilic graphs and beyond. We conduct comprehensive experiments including (1) main results on 10 graphs with varying heterophily ratios across 10 backbones; (2) scalability on various deep GNN backbones (SGC, JKNet, etc.) across various large number of layers (2,4,6,8,16,32 layers); (3) comparison with conventional snowflake hypothesis; (4) efficiency comparison with existing graph pruning algorithms. Our observations show that our framework acts as a versatile operator for diverse tasks. It can be integrated into various GNN frameworks, boosting performance in-depth and offering an explainable approach to choosing the optimal network depth. The source code is available at \url{https://github.com/bingreeky/HeteroSnoH}.

Decision-focused Graph Neural Networks for Combinatorial Optimization

In recent years, there has been notable interest in investigating combinatorial optimization (CO) problems by neural-based framework. An emerging strategy to tackle these challenging problems involves the adoption of graph neural networks (GNNs) as an alternative to traditional algorithms, a subject that has attracted considerable attention. Despite the growing popularity of GNNs and traditional algorithm solvers in the realm of CO, there is limited research on their integrated use and the correlation between them within an end-to-end framework. The primary focus of our work is to formulate a more efficient and precise framework for CO by employing decision-focused learning on graphs. Additionally, we introduce a decision-focused framework that utilizes GNNs to address CO problems with auxiliary support. To realize an end-to-end approach, we have designed two cascaded modules: (a) an unsupervised trained graph predictive model, and (b) a solver for quadratic binary unconstrained optimization. Empirical evaluations are conducted on various classical tasks, including maximum cut, maximum independent set, and minimum vertex cover. The experimental results on classical CO problems (i.e. MaxCut, MIS, and MVC) demonstrate the superiority of our method over both the standalone GNN approach and classical methods.

Augmented Commonsense Knowledge for Remote Object Grounding

The vision-and-language navigation (VLN) task necessitates an agent to perceive the surroundings, follow natural language instructions, and act in photo-realistic unseen environments. Most of the existing methods employ the entire image or object features to represent navigable viewpoints. However, these representations are insufficient for proper action prediction, especially for the REVERIE task, which uses concise high-level instructions, such as ''Bring me the blue cushion in the master bedroom''. To address enhancing representation, we propose an augmented commonsense knowledge model (ACK) to leverage commonsense information as a spatio-temporal knowledge graph for improving agent navigation. Specifically, the proposed approach involves constructing a knowledge base by retrieving commonsense information from ConceptNet, followed by a refinement module to remove noisy and irrelevant knowledge. We further present ACK which consists of knowledge graph-aware cross-modal and concept aggregation modules to enhance visual representation and visual-textual data alignment by integrating visible objects, commonsense knowledge, and concept history, which includes object and knowledge temporal information. Moreover, we add a new pipeline for the commonsense-based decision-making process which leads to more accurate local action prediction. Experimental results demonstrate our proposed model noticeably outperforms the baseline and archives the state-of-the-art on the REVERIE benchmark.

Sign is Not a Remedy: Multiset-to-Multiset Message Passing for Learning on Heterophilic Graphs

Graph Neural Networks (GNNs) have gained significant attention as a powerful modeling and inference method, especially for homophilic graph-structured data. To empower GNNs in heterophilic graphs, where adjacent nodes exhibit dissimilar labels or features, Signed Message Passing (SMP) has been widely adopted. However, there is a lack of theoretical and empirical analysis regarding the limitations of SMP. In this work, we unveil some potential pitfalls of SMP and their remedies. We first identify two limitations of SMP: undesirable representation update for multi-hop neighbors and vulnerability against oversmoothing issues. To overcome these challenges, we propose a novel message passing function called Multiset to Multiset GNN(M2M-GNN). Our theoretical analyses and extensive experiments demonstrate that M2M-GNN effectively alleviates the aforementioned limitations of SMP, yielding superior performance in comparison

Large Language Model Watermark Stealing With Mixed Integer Programming

The Large Language Model (LLM) watermark is a newly emerging technique that shows promise in addressing concerns surrounding LLM copyright, monitoring AI-generated text, and preventing its misuse. The LLM watermark scheme commonly includes generating secret keys to partition the vocabulary into green and red lists, applying a perturbation to the logits of tokens in the green list to increase their sampling likelihood, thus facilitating watermark detection to identify AI-generated text if the proportion of green tokens exceeds a threshold. However, recent research indicates that watermarking methods using numerous keys are susceptible to removal attacks, such as token editing, synonym substitution, and paraphrasing, with robustness declining as the number of keys increases. Therefore, the state-of-the-art watermark schemes that employ fewer or single keys have been demonstrated to be more robust against text editing and paraphrasing. In this paper, we propose a novel green list stealing attack against the state-of-the-art LLM watermark scheme and systematically examine its vulnerability to this attack. We formalize the attack as a mixed integer programming problem with constraints. We evaluate our attack under a comprehensive threat model, including an extreme scenario where the attacker has no prior knowledge, lacks access to the watermark detector API, and possesses no information about the LLM's parameter settings or watermark injection/detection scheme. Extensive experiments on LLMs, such as OPT and LLaMA, demonstrate that our attack can successfully steal the green list and remove the watermark across all settings.

Balancing User Preferences by Social Networks: A Condition-Guided Social Recommendation Model for Mitigating Popularity Bias

Social recommendation models weave social interactions into their design to provide uniquely personalized recommendation results for users. However, social networks not only amplify the popularity bias in recommendation models, resulting in more frequent recommendation of hot items and fewer long-tail items, but also include a substantial amount of redundant information that is essentially meaningless for the model's performance. Existing social recommendation models fail to address the issues of popularity bias and the redundancy of social information, as they directly characterize social influence across the entire social network without making targeted adjustments. In this paper, we propose a Condition-Guided Social Recommendation Model (named CGSoRec) to mitigate the model's popularity bias by denoising the social network and adjusting the weights of user's social preferences. More specifically, CGSoRec first includes a Condition-Guided Social Denoising Model (CSD) to remove redundant social relations in the social network for capturing users' social preferences with items more precisely. Then, CGSoRec calculates users' social preferences based on denoised social network and adjusts the weights in users' social preferences to make them can counteract the popularity bias present in the recommendation model. At last, CGSoRec includes a Condition-Guided Diffusion Recommendation Model (CGD) to introduce the adjusted social preferences as conditions to control the recommendation results for a debiased direction. Comprehensive experiments on three real-world datasets demonstrate the effectiveness of our proposed method. The code is in: https://github.com/hexin5515/CGSoRec.

ARC: A Generalist Graph Anomaly Detector with In-Context Learning

Graph anomaly detection (GAD), which aims to identify abnormal nodes that differ from the majority within a graph, has garnered significant attention. However, current GAD methods necessitate training specific to each dataset, resulting in high training costs, substantial data requirements, and limited generalizability when being applied to new datasets and domains. To address these limitations, this paper proposes ARC, a generalist GAD approach that enables a ``one-for-all'' GAD model to detect anomalies across various graph datasets on-the-fly. Equipped with in-context learning, ARC can directly extract dataset-specific patterns from the target dataset using few-shot normal samples at the inference stage, without the need for retraining or fine-tuning on the target dataset. ARC comprises three components that are well-crafted for capturing universal graph anomaly patterns: 1) smoothness-based feature Alignment module that unifies the features of different datasets into a common and anomaly-sensitive space; 2) ego-neighbor Residual graph encoder that learns abnormality-related node embeddings; and 3) cross-attentive in-Context anomaly scoring module that predicts node abnormality by leveraging few-shot normal samples. Extensive experiments on multiple benchmark datasets from various domains demonstrate the superior anomaly detection performance, efficiency, and generalizability of ARC.

Graph Sparsification via Mixture of Graphs

Graph Neural Networks (GNNs) have demonstrated superior performance across various graph learning tasks but face significant computational challenges when applied to large-scale graphs. One effective approach to mitigate these challenges is graph sparsification, which involves removing non-essential edges to reduce computational overhead. However, previous graph sparsification methods often rely on a single global sparsity setting and uniform pruning criteria, failing to provide customized sparsification schemes for each node's complex local context. In this paper, we introduce Mixture-of-Graphs (MoG), leveraging the concept of Mixture-of-Experts (MoE), to dynamically select tailored pruning solutions for each node. Specifically, MoG incorporates multiple sparsifier experts, each characterized by unique sparsity levels and pruning criteria, and selects the appropriate experts for each node. Subsequently, MoG performs a mixture of the sparse graphs produced by different experts on the Grassmann manifold to derive an optimal sparse graph. One notable property of MoG is its entirely local nature, as it depends on the specific circumstances of each individual node. Extensive experiments on four large-scale OGB datasets and two superpixel datasets, equipped with five GNN backbones, demonstrate that MoG (I) identifies subgraphs at higher sparsity levels ($8.67\%\sim 50.85\%$), with performance equal to or better than the dense graph, (II) achieves $1.47-2.62\times$ speedup in GNN inference with negligible performance drop, and (III) boosts ``top-student'' GNN performance ($1.02\%\uparrow$ on RevGNN+\textsc{ogbn-proteins} and $1.74\%\uparrow$ on DeeperGCN+\textsc{ogbg-ppa}).

Regressor-free Molecule Generation to Support Drug Response Prediction

Drug response prediction (DRP) is a crucial phase in drug discovery, and the most important metric for its evaluation is the IC50 score. DRP results are heavily dependent on the quality of the generated molecules. Existing molecule generation methods typically employ classifier-based guidance, enabling sampling within the IC50 classification range. However, these methods fail to ensure the sampling space range's effectiveness, generating numerous ineffective molecules. Through experimental and theoretical study, we hypothesize that conditional generation based on the target IC50 score can obtain a more effective sampling space. As a result, we introduce regressor-free guidance molecule generation to ensure sampling within a more effective space and support DRP. Regressor-free guidance combines a diffusion model's score estimation with a regression controller model's gradient based on number labels. To effectively map regression labels between drugs and cell lines, we design a common-sense numerical knowledge graph that constrains the order of text representations. Experimental results on the real-world dataset for the DRP task demonstrate our method's effectiveness in drug discovery. The code is available at:https://anonymous.4open.science/r/RMCD-DBD1.