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The rapid growth of online social networks has underscored the importance of understanding the intensity of user relationships, referred to as "tie strength." Over the past few decades, extensive efforts have been made to assess tie strength in networks. However, the lack of ground-truth tie strength labels and the differing perspectives on tie strength among researchers have complicated the development of effective prediction methods for real-world applications. In our study, we first categorize mainstream understandings of tie strength into seven standardized definitions and verify their effectiveness by investigating the class distributions and correlations across these definitions. We also draw key insights into tie resilience from the perspective of tie dissolution that (1) stronger ties are more resilient than weaker ones, and (2) this tie resiliency ratio increases as the network evolves. We then conduct extensive experiments to evaluate existing tie strength prediction methods under these definitions, revealing that (1) neural network methods capable of learning from semantic features hold great potential for high performance, (2) models struggle under definitions that offer limited understandings of tie strength in the network, (3) existing models face imbalance issues that cannot be addressed by traditional quantity imbalance techniques, and (4) different definitions of tie strength allow for the inference of not only the current state but also the future state of a tie. Building on these findings, we propose strategies to improve existing methods and suggest several promising directions for future research.

Node classification on graphs frequently encounters the challenge of class imbalance, leading to biased performance and posing significant risks in real-world applications. Although several data-centric solutions have been proposed, none of them focus on Text-Attributed Graphs (TAGs), and therefore overlook the potential of leveraging the rich semantics encoded in textual features for boosting the classification of minority nodes. Given this crucial gap, we investigate the possibility of augmenting graph data in the text space, leveraging the textual generation power of Large Language Models (LLMs) to handle imbalanced node classification on TAGs. Specifically, we propose a novel approach called LA-TAG (LLM-based Augmentation on Text-Attributed Graphs), which prompts LLMs to generate synthetic texts based on existing node texts in the graph. Furthermore, to integrate these synthetic text-attributed nodes into the graph, we introduce a text-based link predictor to connect the synthesized nodes with the existing nodes. Our experiments across multiple datasets and evaluation metrics show that our framework significantly outperforms traditional non-textual-based data augmentation strategies and specific node imbalance solutions. This highlights the promise of using LLMs to resolve imbalance issues on TAGs., Comment: 11 pages, 4 figures

Recently, Knowledge Graphs (KGs) have been successfully coupled with Large Language Models (LLMs) to mitigate their hallucinations and enhance their reasoning capability, such as in KG-based retrieval-augmented frameworks. However, current KG-LLM frameworks lack rigorous uncertainty estimation, limiting their reliable deployment in high-stakes applications. Directly incorporating uncertainty quantification into KG-LLM frameworks presents challenges due to their complex architectures and the intricate interactions between the knowledge graph and language model components. To address this gap, we propose a new trustworthy KG-LLM framework, Uncertainty Aware Knowledge-Graph Reasoning (UAG), which incorporates uncertainty quantification into the KG-LLM framework. We design an uncertainty-aware multi-step reasoning framework that leverages conformal prediction to provide a theoretical guarantee on the prediction set. To manage the error rate of the multi-step process, we additionally introduce an error rate control module to adjust the error rate within the individual components. Extensive experiments show that our proposed UAG can achieve any pre-defined coverage rate while reducing the prediction set/interval size by 40% on average over the baselines.

As one of the most representative DL techniques, Transformer architecture has empowered numerous advanced models, especially the large language models (LLMs) that comprise billions of parameters, becoming a cornerstone in deep learning. Despite the impressive achievements, Transformers still face inherent limitations, particularly the time-consuming inference resulting from the quadratic computation complexity of attention calculation. Recently, a novel architecture named Mamba, drawing inspiration from classical state space models (SSMs), has emerged as a promising alternative for building foundation models, delivering comparable modeling abilities to Transformers while preserving near-linear scalability concerning sequence length. This has sparked an increasing number of studies actively exploring Mamba's potential to achieve impressive performance across diverse domains. Given such rapid evolution, there is a critical need for a systematic review that consolidates existing Mamba-empowered models, offering a comprehensive understanding of this emerging model architecture. In this survey, we therefore conduct an in-depth investigation of recent Mamba-associated studies, covering three main aspects: the advancements of Mamba-based models, the techniques of adapting Mamba to diverse data, and the applications where Mamba can excel. Specifically, we first review the foundational knowledge of various representative deep learning models and the details of Mamba-1&2 as preliminaries. Then, to showcase the significance of Mamba for AI, we comprehensively review the related studies focusing on Mamba models' architecture design, data adaptability, and applications. Finally, we present a discussion of current limitations and explore various promising research directions to provide deeper insights for future investigations.

Early and accurate detection of anomalous events on the freeway, such as accidents, can improve emergency response and clearance. However, existing delays and errors in event identification and reporting make it a difficult problem to solve. Current large-scale freeway traffic datasets are not designed for anomaly detection and ignore these challenges. In this paper, we introduce the first large-scale lane-level freeway traffic dataset for anomaly detection. Our dataset consists of a month of weekday radar detection sensor data collected in 4 lanes along an 18-mile stretch of Interstate 24 heading toward Nashville, TN, comprising over 3.7 million sensor measurements. We also collect official crash reports from the Nashville Traffic Management Center and manually label all other potential anomalies in the dataset. To show the potential for our dataset to be used in future machine learning and traffic research, we benchmark numerous deep learning anomaly detection models on our dataset. We find that unsupervised graph neural network autoencoders are a promising solution for this problem and that ignoring spatial relationships leads to decreased performance. We demonstrate that our methods can reduce reporting delays by over 10 minutes on average while detecting 75% of crashes. Our dataset and all preprocessing code needed to get started are publicly released at https://vu.edu/ft-aed/ to facilitate future research.

Recent years have witnessed the remarkable success of applying Graph machine learning (GML) to node/graph classification and link prediction. However, edge classification task that enjoys numerous real-world applications such as social network analysis and cybersecurity, has not seen significant advancement. To address this gap, our study pioneers a comprehensive approach to edge classification. We identify a novel `Topological Imbalance Issue', which arises from the skewed distribution of edges across different classes, affecting the local subgraph of each edge and harming the performance of edge classifications. Inspired by the recent studies in node classification that the performance discrepancy exists with varying local structural patterns, we aim to investigate if the performance discrepancy in topological imbalanced edge classification can also be mitigated by characterizing the local class distribution variance. To overcome this challenge, we introduce Topological Entropy (TE), a novel topological-based metric that measures the topological imbalance for each edge. Our empirical studies confirm that TE effectively measures local class distribution variance, and indicate that prioritizing edges with high TE values can help address the issue of topological imbalance. Based on this, we develop two strategies - Topological Reweighting and TE Wedge-based Mixup - to focus training on (synthetic) edges based on their TEs. While topological reweighting directly manipulates training edge weights according to TE, our wedge-based mixup interpolates synthetic edges between high TE wedges. Ultimately, we integrate these strategies into a novel topological imbalance strategy for edge classification: TopoEdge. Through extensive experiments, we demonstrate the efficacy of our proposed strategies on newly curated datasets and thus establish a new benchmark for (imbalanced) edge classification.

Large Generative Models (LGMs) such as GPT, Stable Diffusion, Sora, and Suno are trained on a huge amount of language corpus, images, videos, and audio that are extremely diverse from numerous domains. This training paradigm over diverse well-curated data lies at the heart of generating creative and sensible content. However, all previous graph generative models (e.g., GraphRNN, MDVAE, MoFlow, GDSS, and DiGress) have been trained only on one dataset each time, which cannot replicate the revolutionary success achieved by LGMs in other fields. To remedy this crucial gap, we propose a new class of graph generative model called Large Graph Generative Model (LGGM) that is trained on a large corpus of graphs (over 5000 graphs) from 13 different domains. We empirically demonstrate that the pre-trained LGGM has superior zero-shot generative capability to existing graph generative models. Furthermore, our pre-trained LGGM can be easily fine-tuned with graphs from target domains and demonstrate even better performance than those directly trained from scratch, behaving as a solid starting point for real-world customization. Inspired by Stable Diffusion, we further equip LGGM with the capability to generate graphs given text prompts (Text-to-Graph), such as the description of the network name and domain (i.e., "The power-1138-bus graph represents a network of buses in a power distribution system."), and network statistics (i.e., "The graph has a low average degree, suitable for modeling social media interactions."). This Text-to-Graph capability integrates the extensive world knowledge in the underlying language model, offering users fine-grained control of the generated graphs. We release the code, the model checkpoint, and the datasets at https://lggm-lg.github.io/.

Despite the impressive advancements of Large Language Models (LLMs) in generating text, they are often limited by the knowledge contained in the input and prone to producing inaccurate or hallucinated content. To tackle these issues, Retrieval-augmented Generation (RAG) is employed as an effective strategy to enhance the available knowledge base and anchor the responses in reality by pulling additional texts from external databases. In real-world applications, texts are often linked through entities within a graph, such as citations in academic papers or comments in social networks. This paper exploits these topological relationships to guide the retrieval process in RAG. Specifically, we explore two kinds of topological connections: proximity-based, focusing on closely connected nodes, and role-based, which looks at nodes sharing similar subgraph structures. Our empirical research confirms their relevance to text relationships, leading us to develop a Topology-aware Retrieval-augmented Generation framework. This framework includes a retrieval module that selects texts based on their topological relationships and an aggregation module that integrates these texts into prompts to stimulate LLMs for text generation. We have curated established text-attributed networks and conducted comprehensive experiments to validate the effectiveness of this framework, demonstrating its potential to enhance RAG with topological awareness.

Recommender systems (RSs) have gained widespread applications across various domains owing to the superior ability to capture users' interests. However, the complexity and nuanced nature of users' interests, which span a wide range of diversity, pose a significant challenge in delivering fair recommendations. In practice, user preferences vary significantly; some users show a clear preference toward certain item categories, while others have a broad interest in diverse ones. Even though it is expected that all users should receive high-quality recommendations, the effectiveness of RSs in catering to this disparate interest diversity remains under-explored. In this work, we investigate whether users with varied levels of interest diversity are treated fairly. Our empirical experiments reveal an inherent disparity: users with broader interests often receive lower-quality recommendations. To mitigate this, we propose a multi-interest framework that uses multiple (virtual) interest embeddings rather than single ones to represent users. Specifically, the framework consists of stacked multi-interest representation layers, which include an interest embedding generator that derives virtual interests from shared parameters, and a center embedding aggregator that facilitates multi-hop aggregation. Experiments demonstrate the effectiveness of the framework in achieving better trade-off between fairness and utility across various datasets and backbones., Comment: Accepted by WWW'24

Online dating platforms have gained widespread popularity as a means for individuals to seek potential romantic relationships. While recommender systems have been designed to improve the user experience in dating platforms by providing personalized recommendations, increasing concerns about fairness have encouraged the development of fairness-aware recommender systems from various perspectives (e.g., gender and race). However, sexual orientation, which plays a significant role in finding a satisfying relationship, is under-investigated. To fill this crucial gap, we propose a novel metric, Opposite Gender Interaction Ratio (OGIR), as a way to investigate potential unfairness for users with varying preferences towards the opposite gender. We empirically analyze a real online dating dataset and observe existing recommender algorithms could suffer from group unfairness according to OGIR. We further investigate the potential causes for such gaps in recommendation quality, which lead to the challenges of group quantity imbalance and group calibration imbalance. Ultimately, we propose a fair recommender system based on re-weighting and re-ranking strategies to respectively mitigate these associated imbalance challenges. Experimental results demonstrate both strategies improve fairness while their combination achieves the best performance towards maintaining model utility while improving fairness., Comment: Accepted by AAAI 2024

Session-based recommender systems (SBRSs) predict users' next interacted items based on their historical activities. While most SBRSs capture purchasing intentions locally within each session, capturing items' global information across different sessions is crucial in characterizing their general properties. Previous works capture this cross-session information by constructing graphs and incorporating neighbor information. However, this incorporation cannot vary adaptively according to the unique intention of each session, and the constructed graphs consist of only one type of user-item interaction. To address these limitations, we propose knowledge graph-based session recommendation with session-adaptive propagation. Specifically, we build a knowledge graph by connecting items with multi-typed edges to characterize various user-item interactions. Then, we adaptively aggregate items' neighbor information considering user intention within the learned session. Experimental results demonstrate that equipping our constructed knowledge graph and session-adaptive propagation enhances session recommendation backbones by 10%-20%. Moreover, we provide an industrial case study showing our proposed framework achieves 2% performance boost over an existing well-deployed model at The Home Depot e-platform.

Graph Neural Networks (GNNs) have shown remarkable merit in performing various learning-based tasks in complex networks. The superior performance of GNNs often correlates with the availability and quality of node-level features in the input networks. However, for many network applications, such node-level information may be missing or unreliable, thereby limiting the applicability and efficacy of GNNs. To address this limitation, we present a novel approach denoted as Ego-centric Spectral subGraph Embedding Augmentation (ESGEA), which aims to enhance and design node features, particularly in scenarios where information is lacking. Our method leverages the topological structure of the local subgraph to create topology-aware node features. The subgraph features are generated using an efficient spectral graph embedding technique, and they serve as node features that capture the local topological organization of the network. The explicit node features, if present, are then enhanced with the subgraph embeddings in order to improve the overall performance. ESGEA is compatible with any GNN-based architecture and is effective even in the absence of node features. We evaluate the proposed method in a social network graph classification task where node attributes are unavailable, as well as in a node classification task where node features are corrupted or even absent. The evaluation results on seven datasets and eight baseline models indicate up to a 10% improvement in AUC and a 7% improvement in accuracy for graph and node classification tasks, respectively., Comment: 22nd IEEE International Conference on Machine Learning and Applications 2023

Graph Neural Networks (GNNs) have shown great promise in learning node embeddings for link prediction (LP). While numerous studies aim to improve the overall LP performance of GNNs, none have explored its varying performance across different nodes and its underlying reasons. To this end, we aim to demystify which nodes will perform better from the perspective of their local topology. Despite the widespread belief that low-degree nodes exhibit poorer LP performance, our empirical findings provide nuances to this viewpoint and prompt us to propose a better metric, Topological Concentration (TC), based on the intersection of the local subgraph of each node with the ones of its neighbors. We empirically demonstrate that TC has a higher correlation with LP performance than other node-level topological metrics like degree and subgraph density, offering a better way to identify low-performing nodes than using cold-start. With TC, we discover a novel topological distribution shift issue in which newly joined neighbors of a node tend to become less interactive with that node's existing neighbors, compromising the generalizability of node embeddings for LP at testing time. To make the computation of TC scalable, We further propose Approximated Topological Concentration (ATC) and theoretically/empirically justify its efficacy in approximating TC and reducing the computation complexity. Given the positive correlation between node TC and its LP performance, we explore the potential of boosting LP performance via enhancing TC by re-weighting edges in the message-passing and discuss its effectiveness with limitations. Our code is publicly available at https://github.com/YuWVandy/Topo_LP_GNN.

Graph Neural Networks (GNNs) have gained significant attention owing to their ability to handle graph-structured data and the improvement in practical applications. However, many of these models prioritize high utility performance, such as accuracy, with a lack of privacy consideration, which is a major concern in modern society where privacy attacks are rampant. To address this issue, researchers have started to develop privacy-preserving GNNs. Despite this progress, there is a lack of a comprehensive overview of the attacks and the techniques for preserving privacy in the graph domain. In this survey, we aim to address this gap by summarizing the attacks on graph data according to the targeted information, categorizing the privacy preservation techniques in GNNs, and reviewing the datasets and applications that could be used for analyzing/solving privacy issues in GNNs. We also outline potential directions for future research in order to build better privacy-preserving GNNs.

Graph unlearning emerges as a crucial advancement in the pursuit of responsible AI, providing the means to remove sensitive data traces from trained models, thereby upholding the right to be forgotten. It is evident that graph machine learning exhibits sensitivity to data privacy and adversarial attacks, necessitating the application of graph unlearning techniques to address these concerns effectively. In this comprehensive survey paper, we present the first systematic review of graph unlearning approaches, encompassing a diverse array of methodologies and offering a detailed taxonomy and up-to-date literature overview to facilitate the understanding of researchers new to this field. Additionally, we establish the vital connections between graph unlearning and differential privacy, augmenting our understanding of the relevance of privacy-preserving techniques in this context. To ensure clarity, we provide lucid explanations of the fundamental concepts and evaluation measures used in graph unlearning, catering to a broader audience with varying levels of expertise. Delving into potential applications, we explore the versatility of graph unlearning across various domains, including but not limited to social networks, adversarial settings, and resource-constrained environments like the Internet of Things (IoT), illustrating its potential impact in safeguarding data privacy and enhancing AI systems' robustness. Finally, we shed light on promising research directions, encouraging further progress and innovation within the domain of graph unlearning. By laying a solid foundation and fostering continued progress, this survey seeks to inspire researchers to further advance the field of graph unlearning, thereby instilling confidence in the ethical growth of AI systems and reinforcing the responsible application of machine learning techniques in various domains., Comment: 22 page review paper on graph unlearning

The `pre-train, prompt, predict' paradigm of large language models (LLMs) has achieved remarkable success in open-domain question answering (OD-QA). However, few works explore this paradigm in the scenario of multi-document question answering (MD-QA), a task demanding a thorough understanding of the logical associations among the contents and structures of different documents. To fill this crucial gap, we propose a Knowledge Graph Prompting (KGP) method to formulate the right context in prompting LLMs for MD-QA, which consists of a graph construction module and a graph traversal module. For graph construction, we create a knowledge graph (KG) over multiple documents with nodes symbolizing passages or document structures (e.g., pages/tables), and edges denoting the semantic/lexical similarity between passages or intra-document structural relations. For graph traversal, we design an LLM-based graph traversal agent that navigates across nodes and gathers supporting passages assisting LLMs in MD-QA. The constructed graph serves as the global ruler that regulates the transitional space among passages and reduces retrieval latency. Concurrently, the graph traversal agent acts as a local navigator that gathers pertinent context to progressively approach the question and guarantee retrieval quality. Extensive experiments underscore the efficacy of KGP for MD-QA, signifying the potential of leveraging graphs in enhancing the prompt design for LLMs. Our code: https://github.com/YuWVandy/KG-LLM-MDQA.

Recommender systems are effective tools for mitigating information overload and have seen extensive applications across various domains. However, the single focus on utility goals proves to be inadequate in addressing real-world concerns, leading to increasing attention to fairness-aware and diversity-aware recommender systems. While most existing studies explore fairness and diversity independently, we identify strong connections between these two domains. In this survey, we first discuss each of them individually and then dive into their connections. Additionally, motivated by the concepts of user-level and item-level fairness, we broaden the understanding of diversity to encompass not only the item level but also the user level. With this expanded perspective on user and item-level diversity, we re-interpret fairness studies from the viewpoint of diversity. This fresh perspective enhances our understanding of fairness-related work and paves the way for potential future research directions. Papers discussed in this survey along with public code links are available at https://github.com/YuyingZhao/Awesome-Fairness-and-Diversity-Papers-in-Recommender-Systems .

Machine learning provides a valuable tool for analyzing high-dimensional functional neuroimaging data, and is proving effective in predicting various neurological conditions, psychiatric disorders, and cognitive patterns. In functional magnetic resonance imaging (MRI) research, interactions between brain regions are commonly modeled using graph-based representations. The potency of graph machine learning methods has been established across myriad domains, marking a transformative step in data interpretation and predictive modeling. Yet, despite their promise, the transposition of these techniques to the neuroimaging domain has been challenging due to the expansive number of potential preprocessing pipelines and the large parameter search space for graph-based dataset construction. In this paper, we introduce NeuroGraph, a collection of graph-based neuroimaging datasets, and demonstrated its utility for predicting multiple categories of behavioral and cognitive traits. We delve deeply into the dataset generation search space by crafting 35 datasets that encompass static and dynamic brain connectivity, running in excess of 15 baseline methods for benchmarking. Additionally, we provide generic frameworks for learning on both static and dynamic graphs. Our extensive experiments lead to several key observations. Notably, using correlation vectors as node features, incorporating larger number of regions of interest, and employing sparser graphs lead to improved performance. To foster further advancements in graph-based data driven neuroimaging analysis, we offer a comprehensive open-source Python package that includes the benchmark datasets, baseline implementations, model training, and standard evaluation., Comment: NeurIPS23

While machine learning models have achieved unprecedented success in real-world applications, they might make biased/unfair decisions for specific demographic groups and hence result in discriminative outcomes. Although research efforts have been devoted to measuring and mitigating bias, they mainly study bias from the result-oriented perspective while neglecting the bias encoded in the decision-making procedure. This results in their inability to capture procedure-oriented bias, which therefore limits the ability to have a fully debiasing method. Fortunately, with the rapid development of explainable machine learning, explanations for predictions are now available to gain insights into the procedure. In this work, we bridge the gap between fairness and explainability by presenting a novel perspective of procedure-oriented fairness based on explanations. We identify the procedure-based bias by measuring the gap of explanation quality between different groups with Ratio-based and Value-based Explanation Fairness. The new metrics further motivate us to design an optimization objective to mitigate the procedure-based bias where we observe that it will also mitigate bias from the prediction. Based on our designed optimization objective, we propose a Comprehensive Fairness Algorithm (CFA), which simultaneously fulfills multiple objectives - improving traditional fairness, satisfying explanation fairness, and maintaining the utility performance. Extensive experiments on real-world datasets demonstrate the effectiveness of our proposed CFA and highlight the importance of considering fairness from the explainability perspective. Our code is publicly available at https://github.com/YuyingZhao/FairExplanations-CFA ., Comment: Accepted by AAAI 2023

Graph Neural Networks (GNNs) have been successfully adopted in recommender systems by virtue of the message-passing that implicitly captures collaborative effect. Nevertheless, most of the existing message-passing mechanisms for recommendation are directly inherited from GNNs without scrutinizing whether the captured collaborative effect would benefit the prediction of user preferences. In this paper, we first analyze how message-passing captures the collaborative effect and propose a recommendation-oriented topological metric, Common Interacted Ratio (CIR), which measures the level of interaction between a specific neighbor of a node with the rest of its neighbors. After demonstrating the benefits of leveraging collaborations from neighbors with higher CIR, we propose a recommendation-tailored GNN, Collaboration-Aware Graph Convolutional Network (CAGCN), that goes beyond 1-Weisfeiler-Lehman(1-WL) test in distinguishing non-bipartite-subgraph-isomorphic graphs. Experiments on six benchmark datasets show that the best CAGCN variant outperforms the most representative GNN-based recommendation model, LightGCN, by nearly 10% in Recall@20 and also achieves around 80% speedup. Our code is publicly available at https://github.com/YuWVandy/CAGCN.

Graph Neural Networks (GNNs) have shown satisfying performance in various graph analytical problems. Hence, they have become the \emph{de facto} solution in a variety of decision-making scenarios. However, GNNs could yield biased results against certain demographic subgroups. Some recent works have empirically shown that the biased structure of the input network is a significant source of bias for GNNs. Nevertheless, no studies have systematically scrutinized which part of the input network structure leads to biased predictions for any given node. The low transparency on how the structure of the input network influences the bias in GNN outcome largely limits the safe adoption of GNNs in various decision-critical scenarios. In this paper, we study a novel research problem of structural explanation of bias in GNNs. Specifically, we propose a novel post-hoc explanation framework to identify two edge sets that can maximally account for the exhibited bias and maximally contribute to the fairness level of the GNN prediction for any given node, respectively. Such explanations not only provide a comprehensive understanding of bias/fairness of GNN predictions but also have practical significance in building an effective yet fair GNN model. Extensive experiments on real-world datasets validate the effectiveness of the proposed framework towards delivering effective structural explanations for the bias of GNNs. Open-source code can be found at https://github.com/yushundong/REFEREE., Comment: Published as a conference paper at SIGKDD 2022

Graph Neural Networks (GNNs) have shown great power in learning node representations on graphs. However, they may inherit historical prejudices from training data, leading to discriminatory bias in predictions. Although some work has developed fair GNNs, most of them directly borrow fair representation learning techniques from non-graph domains without considering the potential problem of sensitive attribute leakage caused by feature propagation in GNNs. However, we empirically observe that feature propagation could vary the correlation of previously innocuous non-sensitive features to the sensitive ones. This can be viewed as a leakage of sensitive information which could further exacerbate discrimination in predictions. Thus, we design two feature masking strategies according to feature correlations to highlight the importance of considering feature propagation and correlation variation in alleviating discrimination. Motivated by our analysis, we propose Fair View Graph Neural Network (FairVGNN) to generate fair views of features by automatically identifying and masking sensitive-correlated features considering correlation variation after feature propagation. Given the learned fair views, we adaptively clamp weights of the encoder to avoid using sensitive-related features. Experiments on real-world datasets demonstrate that FairVGNN enjoys a better trade-off between model utility and fairness. Our code is publicly available at https://github.com/YuWVandy/FairVGNN.

In this paper, we introduce ChemicalX, a PyTorch-based deep learning library designed for providing a range of state of the art models to solve the drug pair scoring task. The primary objective of the library is to make deep drug pair scoring models accessible to machine learning researchers and practitioners in a streamlined framework.The design of ChemicalX reuses existing high level model training utilities, geometric deep learning, and deep chemistry layers from the PyTorch ecosystem. Our system provides neural network layers, custom pair scoring architectures, data loaders, and batch iterators for end users. We showcase these features with example code snippets and case studies to highlight the characteristics of ChemicalX. A range of experiments on real world drug-drug interaction, polypharmacy side effect, and combination synergy prediction tasks demonstrate that the models available in ChemicalX are effective at solving the pair scoring task. Finally, we show that ChemicalX could be used to train and score machine learning models on large drug pair datasets with hundreds of thousands of compounds on commodity hardware., Comment: https://github.com/AstraZeneca/chemicalx

Graph Neural Networks (GNNs) have achieved unprecedented success in identifying categorical labels of graphs. However, most existing graph classification problems with GNNs follow the protocol of balanced data splitting, which misaligns with many real-world scenarios in which some classes have much fewer labels than others. Directly training GNNs under this imbalanced scenario may lead to uninformative representations of graphs in minority classes, and compromise the overall classification performance, which signifies the importance of developing effective GNNs towards handling imbalanced graph classification. Existing methods are either tailored for non-graph structured data or designed specifically for imbalanced node classification while few focus on imbalanced graph classification. To this end, we introduce a novel framework, Graph-of-Graph Neural Networks (G$^2$GNN), which alleviates the graph imbalance issue by deriving extra supervision globally from neighboring graphs and locally from stochastic augmentations of graphs. Globally, we construct a graph of graphs (GoG) based on kernel similarity and perform GoG propagation to aggregate neighboring graph representations. Locally, we employ topological augmentation via masking node features or dropping edges with self-consistency regularization to generate stochastic augmentations of each graph that improve the model generalibility. Extensive graph classification experiments conducted on seven benchmark datasets demonstrate our proposed G$^2$GNN outperforms numerous baselines by roughly 5\% in both F1-macro and F1-micro scores. The implementation of G$^2$GNN is available at https://github.com/YuWVandy/G2GNN}{https://github.com/YuWVandy/G2GNN

Recent years have witnessed the significant success of applying graph neural networks (GNNs) in learning effective node representations for classification. However, current GNNs are mostly built under the balanced data-splitting, which is inconsistent with many real-world networks where the number of training nodes can be extremely imbalanced among the classes. Thus, directly utilizing current GNNs on imbalanced data would generate coarse representations of nodes in minority classes and ultimately compromise the classification performance. This therefore portends the importance of developing effective GNNs for handling imbalanced graph data. In this work, we propose a novel Distance-wise Prototypical Graph Neural Network (DPGNN), which proposes a class prototype-driven training to balance the training loss between majority and minority classes and then leverages distance metric learning to differentiate the contributions of different dimensions of representations and fully encode the relative position of each node to each class prototype. Moreover, we design a new imbalanced label propagation mechanism to derive extra supervision from unlabeled nodes and employ self-supervised learning to smooth representations of adjacent nodes while separating inter-class prototypes. Comprehensive node classification experiments and parameter analysis on multiple networks are conducted and the proposed DPGNN almost always significantly outperforms all other baselines, which demonstrates its effectiveness in imbalanced node classification. The implementation of DPGNN is available at \url{https://github.com/YuWVandy/DPGNN}.

Graph Neural Networks (GNNs) have achieved significant success in learning better representations by performing feature propagation and transformation iteratively to leverage neighborhood information. Nevertheless, iterative propagation restricts the information of higher-layer neighborhoods to be transported through and fused with the lower-layer neighborhoods', which unavoidably results in feature smoothing between neighborhoods in different layers and can thus compromise the performance, especially on heterophily networks. Furthermore, most deep GNNs only recognize the importance of higher-layer neighborhoods while yet to fully explore the importance of multi-hop dependency within the context of different layer neighborhoods in learning better representations. In this work, we first theoretically analyze the feature smoothing between neighborhoods in different layers and empirically demonstrate the variance of the homophily level across neighborhoods at different layers. Motivated by these analyses, we further propose a tree decomposition method to disentangle neighborhoods in different layers to alleviate feature smoothing among these layers. Moreover, we characterize the multi-hop dependency via graph diffusion within our tree decomposition formulation to construct Tree Decomposed Graph Neural Network (TDGNN), which can flexibly incorporate information from large receptive fields and aggregate this information utilizing the multi-hop dependency. Comprehensive experiments demonstrate the superior performance of TDGNN on both homophily and heterophily networks under a variety of node classification settings. Extensive parameter analysis highlights the ability of TDGNN to prevent over-smoothing and incorporate features from shallow layers with deeper multi-hop dependencies, which provides new insights towards deeper graph neural networks. Code of TDGNN: http://github.com/YuWVandy/TDGNN, Comment: CIKM 2021

While image understanding on recognition-level has achieved remarkable advancements, reliable visual scene understanding requires comprehensive image understanding on recognition-level but also cognition-level, which calls for exploiting the multi-source information as well as learning different levels of understanding and extensive commonsense knowledge. In this paper, we propose a novel Cognitive Attention Network (CAN) for visual commonsense reasoning to achieve interpretable visual understanding. Specifically, we first introduce an image-text fusion module to fuse information from images and text collectively. Second, a novel inference module is designed to encode commonsense among image, query and response. Extensive experiments on large-scale Visual Commonsense Reasoning (VCR) benchmark dataset demonstrate the effectiveness of our approach. The implementation is publicly available at https://github.com/tanjatang/CAN, Comment: ICANN21

Graph neural networks (GNNs) have received tremendous attention due to their power in learning effective representations for graphs. Most GNNs follow a message-passing scheme where the node representations are updated by aggregating and transforming the information from the neighborhood. Meanwhile, they adopt the same strategy in aggregating the information from different feature dimensions. However, suggested by social dimension theory and spectral embedding, there are potential benefits to treat the dimensions differently during the aggregation process. In this work, we investigate to enable heterogeneous contributions of feature dimensions in GNNs. In particular, we propose a general graph feature gating network (GFGN) based on the graph signal denoising problem and then correspondingly introduce three graph filters under GFGN to allow different levels of contributions from feature dimensions. Extensive experiments on various real-world datasets demonstrate the effectiveness and robustness of the proposed frameworks.

Graph Neural Networks (GNNs) have achieved tremendous success in various real-world applications due to their strong ability in graph representation learning. GNNs explore the graph structure and node features by aggregating and transforming information within node neighborhoods. However, through theoretical and empirical analysis, we reveal that the aggregation process of GNNs tends to destroy node similarity in the original feature space. There are many scenarios where node similarity plays a crucial role. Thus, it has motivated the proposed framework SimP-GCN that can effectively and efficiently preserve node similarity while exploiting graph structure. Specifically, to balance information from graph structure and node features, we propose a feature similarity preserving aggregation which adaptively integrates graph structure and node features. Furthermore, we employ self-supervised learning to explicitly capture the complex feature similarity and dissimilarity relations between nodes. We validate the effectiveness of SimP-GCN on seven benchmark datasets including three assortative and four disassorative graphs. The results demonstrate that SimP-GCN outperforms representative baselines. Further probe shows various advantages of the proposed framework. The implementation of SimP-GCN is available at \url{https://github.com/ChandlerBang/SimP-GCN}., Comment: WSDM 2021

Information is crucial to the function of a democratic society where well-informed citizens can make rational political decisions. While in the past political entities were primarily utilizing newspaper and later television to inform the public, with the rise of the Internet and online social media, the political arena has transformed into a more complex structure. Now, more than ever, people express themselves online while mainstream news agencies attempt to seize the power of the Internet to spread their agenda. To grasp the political coexistence of mainstream media and online social media, in this paper, we perform an analysis between these two sources of information in the context of the U.S. 2020 presidential election. In particular, we collect data during the 2020 Democratic Party presidential primaries pertaining to the candidates and by analyzing this data, we highlight similarities and differences between these two main types of sources, detect the potential impact they have on each other, and understand how this impact relationship can change over time. To supplement these two main sources and to establish a baseline, we also include Google Trends search results and Polling results for each of the candidates that are being analyzed.

The success of deep learning notoriously requires larger amounts of costly annotated data. This has led to the development of self-supervised learning (SSL) that aims to alleviate this limitation by creating domain specific pretext tasks on unlabeled data. Simultaneously, there are increasing interests in generalizing deep learning to the graph domain in the form of graph neural networks (GNNs). GNNs can naturally utilize unlabeled nodes through the simple neighborhood aggregation that is unable to thoroughly make use of unlabeled nodes. Thus, we seek to harness SSL for GNNs to fully exploit the unlabeled data. Different from data instances in the image and text domains, nodes in graphs present unique structure information and they are inherently linked indicating not independent and identically distributed (or i.i.d.). Such complexity is a double-edged sword for SSL on graphs. On the one hand, it determines that it is challenging to adopt solutions from the image and text domains to graphs and dedicated efforts are desired. On the other hand, it provides rich information that enables us to build SSL from a variety of perspectives. Thus, in this paper, we first deepen our understandings on when, why, and which strategies of SSL work with GNNs by empirically studying numerous basic SSL pretext tasks on graphs. Inspired by deep insights from the empirical studies, we propose a new direction SelfTask to build advanced pretext tasks that are able to achieve state-of-the-art performance on various real-world datasets. The specific experimental settings to reproduce our results can be found in \url{https://github.com/ChandlerBang/SelfTask-GNN}.

Recently, neural network based dialogue systems have become ubiquitous in our increasingly digitalized society. However, due to their inherent opaqueness, some recently raised concerns about using neural models are starting to be taken seriously. In fact, intentional or unintentional behaviors could lead to a dialogue system to generate inappropriate responses. Thus, in this paper, we investigate whether we can learn to craft input sentences that result in a black-box neural dialogue model being manipulated into having its outputs contain target words or match target sentences. We propose a reinforcement learning based model that can generate such desired inputs automatically. Extensive experiments on a popular well-trained state-of-the-art neural dialogue model show that our method can successfully seek out desired inputs that lead to the target outputs in a considerable portion of cases. Consequently, our work reveals the potential of neural dialogue models to be manipulated, which inspires and opens the door towards developing strategies to defend them., Comment: 10 pages

Recently, recommender systems that aim to suggest personalized lists of items for users to interact with online have drawn a lot of attention. In fact, many of these state-of-the-art techniques have been deep learning based. Recent studies have shown that these deep learning models (in particular for recommendation systems) are vulnerable to attacks, such as data poisoning, which generates users to promote a selected set of items. However, more recently, defense strategies have been developed to detect these generated users with fake profiles. Thus, advanced injection attacks of creating more `realistic' user profiles to promote a set of items is still a key challenge in the domain of deep learning based recommender systems. In this work, we present our framework CopyAttack, which is a reinforcement learning based black-box attack method that harnesses real users from a source domain by copying their profiles into the target domain with the goal of promoting a subset of items. CopyAttack is constructed to both efficiently and effectively learn policy gradient networks that first select, and then further refine/craft, user profiles from the source domain to ultimately copy into the target domain. CopyAttack's goal is to maximize the hit ratio of the targeted items in the Top-$k$ recommendation list of the users in the target domain. We have conducted experiments on two real-world datasets and have empirically verified the effectiveness of our proposed framework and furthermore performed a thorough model analysis., Comment: In Proceedings of 37th IEEE International Conference on Data Engineering (ICDE 2021, Full paper)

Deep neural networks and in particular, deep neural classifiers have become an integral part of many modern applications. Despite their practical success, we still have limited knowledge of how they work and the demand for such an understanding is evergrowing. In this regard, one crucial aspect of deep neural network classifiers that can help us deepen our knowledge about their decision-making behavior is to investigate their decision boundaries. Nevertheless, this is contingent upon having access to samples populating the areas near the decision boundary. To achieve this, we propose a novel approach we call Deep Decision boundary Instance Generation (DeepDIG). DeepDIG utilizes a method based on adversarial example generation as an effective way of generating samples near the decision boundary of any deep neural network model. Then, we introduce a set of important principled characteristics that take advantage of the generated instances near the decision boundary to provide multifaceted understandings of deep neural networks. We have performed extensive experiments on multiple representative datasets across various deep neural network models and characterized their decision boundaries. The code is publicly available at https://github.com/hamidkarimi/DeepDIG/., Comment: Please contact the first author for any issue or the question regarding this paper

A large portion of today's big data can be represented as networks. However, not all networks are the same, and in fact, for many that have additional complexities to their structure, traditional general network analysis methods are no longer applicable. For example, signed networks contain both positive and negative links, and thus dedicated theories and algorithms have been developed. However, previous work mainly focuses on the unipartite setting where signed links connect any pair of nodes. Signed bipartite networks on the one hand, are commonly found, but have primarily been overlooked. Their complexities of having two node types where signed links can only form across the two sets introduce challenges that prevent most existing literature on unipartite signed and unsigned bipartite networks from being applied. On the other hand, balance theory, a key signed social theory, has been generally defined for cycles of any length and is being used in the form of triangles for numerous unipartite signed network tasks. However, in bipartite networks there are no triangles and furthermore there exist two types of nodes. Therefore, in this work, we conduct the first comprehensive analysis and validation of balance theory using the smallest cycle in signed bipartite networks - signed butterflies (i.e., cycles of length 4 containing the two node types). Then, to investigate the applicability of balance theory aiding signed bipartite network tasks, we develop multiple sign prediction methods that utilize balance theory in the form of signed butterflies. Our sign prediction experiment on three real-world signed bipartite networks demonstrates the effectiveness of using these signed butterflies for not only sign prediction, but paves the way for improvements in other signed bipartite network analysis tasks., Comment: CIKM 2019

Neural dialogue models have been widely adopted in various chatbot applications because of their good performance in simulating and generalizing human conversations. However, there exists a dark side of these models -- due to the vulnerability of neural networks, a neural dialogue model can be manipulated by users to say what they want, which brings in concerns about the security of practical chatbot services. In this work, we investigate whether we can craft inputs that lead a well-trained black-box neural dialogue model to generate targeted outputs. We formulate this as a reinforcement learning (RL) problem and train a Reverse Dialogue Generator which efficiently finds such inputs for targeted outputs. Experiments conducted on a representative neural dialogue model show that our proposed model is able to discover such desired inputs in a considerable portion of cases. Overall, our work reveals this weakness of neural dialogue models and may prompt further researches of developing corresponding solutions to avoid it., Comment: 11 pages, 2 figures

Graph Neural Networks (GNNs) have boosted the performance of many graph related tasks such as node classification and graph classification. Recent researches show that graph neural networks are vulnerable to adversarial attacks, which deliberately add carefully created unnoticeable perturbation to the graph structure. The perturbation is usually created by adding/deleting a few edges, which might be noticeable even when the number of edges modified is small. In this paper, we propose a graph rewiring operation which affects the graph in a less noticeable way compared to adding/deleting edges. We then use reinforcement learning to learn the attack strategy based on the proposed rewiring operation. Experiments on real world graphs demonstrate the effectiveness of the proposed framework. To understand the proposed framework, we further analyze how its generated perturbation to the graph structure affects the output of the target model.

Recent years have witnessed rapid developments on social recommendation techniques for improving the performance of recommender systems due to the growing influence of social networks to our daily life. The majority of existing social recommendation methods unify user representation for the user-item interactions (item domain) and user-user connections (social domain). However, it may restrain user representation learning in each respective domain, since users behave and interact differently in the two domains, which makes their representations to be heterogeneous. In addition, most of traditional recommender systems can not efficiently optimize these objectives, since they utilize negative sampling technique which is unable to provide enough informative guidance towards the training during the optimization process. In this paper, to address the aforementioned challenges, we propose a novel deep adversarial social recommendation framework DASO. It adopts a bidirectional mapping method to transfer users' information between social domain and item domain using adversarial learning. Comprehensive experiments on two real-world datasets show the effectiveness of the proposed framework., Comment: Accepted by International Joint Conference on Artificial Intelligence (IJCAI 2019)

Network alignment, in general, seeks to discover the hidden underlying correspondence between nodes across two (or more) networks when given their network structure. However, most existing network alignment methods have added assumptions of additional constraints to guide the alignment, such as having a set of seed node-node correspondences across the networks or the existence of side-information. Instead, we seek to develop a general network alignment algorithm that makes no additional assumptions. Recently, network embedding has proven effective in many network analysis tasks, but embeddings of different networks are not aligned. Thus, we present our Deep Adversarial Network Alignment (DANA) framework that first uses deep adversarial learning to discover complex mappings for aligning the embedding distributions of the two networks. Then, using our learned mapping functions, DANA performs an efficient nearest neighbor node alignment. We perform experiments on real world datasets to show the effectiveness of our framework for first aligning the graph embedding distributions and then discovering node alignments that outperform existing methods.

Due to the fact much of today's data can be represented as graphs, there has been a demand for generalizing neural network models for graph data. One recent direction that has shown fruitful results, and therefore growing interest, is the usage of graph convolutional neural networks (GCNs). They have been shown to provide a significant improvement on a wide range of tasks in network analysis, one of which being node representation learning. The task of learning low-dimensional node representations has shown to increase performance on a plethora of other tasks from link prediction and node classification, to community detection and visualization. Simultaneously, signed networks (or graphs having both positive and negative links) have become ubiquitous with the growing popularity of social media. However, since previous GCN models have primarily focused on unsigned networks (or graphs consisting of only positive links), it is unclear how they could be applied to signed networks due to the challenges presented by negative links. The primary challenges are based on negative links having not only a different semantic meaning as compared to positive links, but their principles are inherently different and they form complex relations with positive links. Therefore we propose a dedicated and principled effort that utilizes balance theory to correctly aggregate and propagate the information across layers of a signed GCN model. We perform empirical experiments comparing our proposed signed GCN against state-of-the-art baselines for learning node representations in signed networks. More specifically, our experiments are performed on four real-world datasets for the classical link sign prediction problem that is commonly used as the benchmark for signed network embeddings algorithms., Comment: to appear in ICDM2018

The modeling of networks, specifically generative models, have been shown to provide a plethora of information about the underlying network structures, as well as many other benefits behind their construction. Recently there has been a considerable increase in interest for the better understanding and modeling of networks, but the vast majority of this work has been for unsigned networks. However, many networks can have positive and negative links(or signed networks), especially in online social media, and they inherently have properties not found in unsigned networks due to the added complexity. Specifically, the positive to negative link ratio and the distribution of signed triangles in the networks are properties that are unique to signed networks and would need to be explicitly modeled. This is because their underlying dynamics are not random, but controlled by social theories, such as Structural Balance Theory, which loosely states that users in social networks will prefer triadic relations that involve less tension. Therefore, we propose a model based on Structural Balance Theory and the unsigned Transitive Chung-Lu model for the modeling of signed networks. Our model introduces two parameters that are able to help maintain the positive link ratio and proportion of balanced triangles. Empirical experiments on three real-world signed networks demonstrate the importance of designing models specific to signed networks based on social theories to obtain better performance in maintaining signed network properties while generating synthetic networks., Comment: CIKM 2018: https://dl.acm.org/citation.cfm?id=3271746

In this paper, we perform the initial and comprehensive study on the problem of measuring node relevance on signed social networks. We design numerous relevance measurements for signed social networks from both local and global perspectives and investigate the connection between signed relevance measurements, balance theory and signed network properties. Experimental results are conducted to study the effects of signed relevance measurements with four real-world datasets on signed network analysis tasks.