Spatio-temporal reasoning in time series involves the explicit synthesis of temporal dynamics, spatial dependencies, and textual context.This capability is vital for high-stakes decision-making in systems such as traffic networks, power grids, and disease propagation.However, the field remains underdeveloped because most existing works prioritize predictive accuracy over reasoning.To address the gap, we introduce ST-Bench, a benchmark consisting of four core tasks, including etiological reasoning, entity identification, correlation reasoning, and in-context forecasting, developed via a network SDE-based multi-agent data synthesis pipeline.We then propose STReasoner, which empowers LLM to integrate time series, graph structure, and text for explicit reasoning.To promote spatially grounded logic, we introduce S-GRPO, a reinforcement learning algorithm that rewards performance gains specifically attributable to spatial information.Experiments show that STReasoner achieves average accuracy gains between 17% and 135% at only 0.004× the cost of proprietary models and generalizes robustly to real-world data.Our code is available at https://github.com/LingFengGold/STReasoner.

The rapid growth of graph data creates significant scalability challenges as most graph algorithms scale quadratically with size. To mitigate these issues, Graph Condensation (GC) methods have been proposed to learn a small graph from a larger one, accelerating downstream tasks. However, existing approaches critically assume a static training set, which conflicts with the inherently dynamic and evolving nature of real-world graph data. This work introduces a novel framework for continual graph condensation, enabling efficient updates to the distilled graph that handle data streams without requiring costly retraining. This limitation leads to inefficiencies when condensing growing training sets. In this paper, we introduce GECC (\underline{G}raph \underline{E}volving \underline{C}lustering \underline{C}ondensation), a scalable graph condensation method designed to handle large-scale and evolving graph data. GECC employs a traceable and efficient approach by performing class-wise clustering on aggregated features. Furthermore, it can inherit previous condensation results as clustering centroids when the condensed graph expands, thereby attaining an evolving capability. This methodology is supported by robust theoretical foundations and demonstrates superior empirical performance. Comprehensive experiments including real world scenario show that GECC achieves better performance than most state-of-the-art graph condensation methods while delivering an around 1000$\times$ speedup on large datasets.

Transformer-based and CNN-based methods demonstrate strong performance in long-term time series forecasting. However, their high computational and storage requirements can hinder large-scale deployment. To address this limitation, we propose integrating lightweight MLP with advanced architectures using knowledge distillation (KD). Our preliminary study reveals different models can capture complementary patterns, particularly multi-scale and multi-period patterns in the temporal and frequency domains. Based on this observation, we introduce TimeDistill, a cross-architecture KD framework that transfers these patterns from teacher models (e.g., Transformers, CNNs) to MLP. Additionally, we provide a theoretical analysis, demonstrating that our KD approach can be interpreted as a specialized form of mixup data augmentation. TimeDistill improves MLP performance by up to 18.6%, surpassing teacher models on eight datasets. It also achieves up to 7X faster inference and requires 130X fewer parameters. Furthermore, we conduct extensive evaluations to highlight the versatility and effectiveness of TimeDistill. The code is available at Github Code Repo.

OBJECTIVE: This survey aims to systematically map the rapidly evolving landscape of AI agents in healthcare. It addresses the critical need to adapt general-purpose agentic frameworks characterized by autonomy, planning, and tool use to the high-stakes, safety-critical constraints of medical decision-making and patient care. METHODS: We conducted a comprehensive review of over 200 recent studies, synthesizing literature from major academic databases. We developed a holistic taxonomy that traces the full lifecycle of healthcare agents, analyzing perception modalities, core technical architectures, and evaluation protocols specific to autonomous systems. RESULTS: The review presents a quantitative landscape analysis showing exponential growth in the field. We structure the domain into three pillars: (1) Perception of multi-modal clinical data (e.g., EHR, imaging, genomics); (2) Agent Capabilities, including tool use, reasoning, memory, and multi-agent collaboration; and (3) an Application Ecosystem organized by stakeholder roles (clinicians, patients, researchers, and administrators). Additionally, we categorize evaluation frameworks, and discuss the deployment readiness of current systems across technical, evidentiary, and governance dimensions. Finally, we identify challenges for advancing healthcare agents from controlled evaluation toward real-world clinical integration. A continuously updated repository of related papers is available at https://github.com/AgenticHealthAI/Awesome-AI-Agents-for-Healthcare. CONCLUSION: AI agents offer significant potential to enhance healthcare through autonomous reasoning and workflow integration. However, current research remains largely concentrated in benchmark and controlled evaluation settings, and the translation into clinical practice will require advances in reliability, privacy protection, governance, and operational integration.

Recent efforts in medical image computing have focused on improving fairness by balancing it with accuracy within a single, unified model. However, this often creates a trade-off: gains for underrepresented groups can come at the expense of reduced accuracy for groups that were previously well-served. In high-stakes clinical contexts, even minor drops in accuracy can lead to serious consequences, making such trade-offs highly contentious. Rather than accepting this compromise, we reframe the fairness objective in this paper as maximizing diagnostic accuracy for each patient group by leveraging additional computational resources to train group-specific models. To achieve this goal, we introduce SPARE, a novel data reweighting algorithm designed to optimize performance for a given group. SPARE evaluates the value of each training sample using two key factors: utility, which reflects the sample's contribution to refining the model's decision boundary, and group similarity, which captures its relevance to the target group. By assigning greater weight to samples that score highly on both metrics, SPARE rebalances the training process-particularly leveraging the value of out-of-group data-to improve group-specific accuracy while avoiding the traditional fairness-accuracy trade-off. Experiments on two skin disease datasets demonstrate that SPARE significantly improves group-specific performance while maintaining comparable fairness metrics, highlighting its promise as a more practical fairness paradigm for improving clinical reliability.

Upon deployment to edge devices, it is often desirable for a model to further learn from streaming data to improve accuracy. However, learning from such data is challenging because it is typically unlabeled, non-independent and identically distributed (non-i.i.d), and only seen once, which can lead to potential catastrophic forgetting. A common strategy to mitigate this issue is to maintain a small data buffer on the edge device to select and retain the most representative data for rehearsal. However, the selection process leads to significant information loss since most data is either never stored or quickly discarded. This paper proposes a framework that addresses this issue by condensing incoming data into informative synthetic samples. Specifically, to effectively handle unlabeled incoming data, we propose a pseudo-labeling technique designed for on-device learning environments. We also develop a dataset condensation technique tailored for on-device learning scenarios, which is significantly faster compared to previous methods. To counteract the effects of noisy labels during the condensation process, we further utilize a feature discrimination objective to improve the purity of class data. Experimental results indicate substantial improvements over existing methods, especially under strict buffer limitations. For instance, with a buffer capacity of just one sample per class, our method achieves a 56.7% relative increase in accuracy compared to the best existing baseline on the CORe50 dataset.

Data valuation is essential for quantifying data’s worth, aiding in assessing data quality and determining fair compensation. While existing data valuation methods have proven effective in evaluating the value of Euclidean data, they face limitations when applied to the increasingly popular graph-structured data. Particularly, graph data valuation introduces unique challenges, primarily stemming from the intricate dependencies among nodes and the exponential growth in value estimation costs. To address the challenging problem of graph data valuation, we put forth an innovative solution, Precedence-Constrained Winter (PC-Winter) Value, to account for the complex graph structure. Furthermore, we develop a variety of strategies to address the computational challenges and enable efficient approximation of PC-Winter. Extensive experiments demonstrate the effectiveness of PC-Winter across diverse datasets and tasks.

Effective epidemic forecasting is critical for public health strategies and efficient medical resource allocation, especially in the face of rapidly spreading infectious diseases. However, existing deep-learning methods often overlook the dynamic nature of epidemics and fail to account for the specific mechanisms of disease transmission. In response to these challenges, we introduce an innovative end-to-end framework called Epidemiology-Aware Neural ODE with Continuous Disease Transmission Graph (EARTH) in this paper. To learn continuous and regional disease transmission patterns, we first propose EANO, which seamlessly integrates the neural ODE approach with the epidemic mechanism, considering the complex spatial spread process during epidemic evolution. Additionally, we introduce GLTG to model global infection trends and leverage these signals to guide local transmission dynamically. To accommodate both the global coherence of epidemic trends and the local nuances of epidemic transmission patterns, we build a cross-attention approach to fuse the most meaningful information for forecasting. Through the smooth synergy of both components, EARTH offers a more robust and flexible approach to understanding and predicting the spread of infectious diseases. Extensive experiments show EARTH superior performance in forecasting real-world epidemics compared to state-of-the-art methods. The code is available at https://github.com/GuanchengWan/EARTH.

Graph Neural Networks (GNNs) and differential equations (DEs) are two rapidly advancing areas of research that have shown remarkable synergy in recent years. GNNs have emerged as powerful tools for learning on graph-structured data, while differential equations provide a principled framework for modeling continuous dynamics across time and space. The intersection of these fields has led to innovative approaches that leverage the strengths of both, enabling applications in physics-informed learning, spatiotemporal modeling, and scientific computing. This survey aims to provide a comprehensive overview of the burgeoning research at the intersection of GNNs and DEs. We will categorize existing methods, discuss their underlying principles, and highlight their applications across domains such as molecular modeling, traffic prediction, and epidemic spreading. Furthermore, we identify open challenges and outline future research directions to advance this interdisciplinary field. A comprehensive paper list is provided at https://github.com/Emory-Melody/Awesome-Graph-NDEs.

The proposed ''SciSoc LLM Workshop: Large Language Models for Scientific and Societal Advances'' aims to explore the profound implications and potential of Large Language Models (LLMs) in driving forward scientific inquiry and addressing critical societal challenges. As LLMs such as GPT-4 continue to redefine boundaries in both complexity and capability, their integration into the scientific and societal domains is not just beneficial but essential. In particular, LLMs have demonstrated substantial value in improving our understanding of complex datasets and generating insights across various fields such as healthcare, environmental science, education, and public policy. By bringing together experts and enthusiasts from diverse fields, the workshop aims to foster a comprehensive understanding of how LLMs can redefine traditional research methodologies. Participants will explore innovative ways to harness the power of LLMs for greater efficiency and innovation in their respective fields, potentially catalyzing a new era of scientific and societal advancement.

Graph condensation (GC) is an emerging technique designed to learn a significantly smaller graph that retains the essential information of the original graph. This condensed graph has shown promise in accelerating graph neural networks while preserving performance comparable to those achieved with the original, larger graphs. Additionally, this technique facilitates downstream applications like neural architecture search and deepens our understanding of redundancies in large graphs. Despite the rapid development of GC methods, particularly for node classification, a unified evaluation framework is still lacking to systematically compare different GC methods or clarify key design choices for improving their effectiveness. To bridge these gaps, we introduce GC4NC, a comprehensive framework for evaluating diverse GC methods on node classification across multiple dimensions including performance, efficiency, privacy preservation, denoising ability, NAS effectiveness, and transferability. Our systematic evaluation offers novel insights into how condensed graphs behave and the critical design choices that drive their success. These findings pave the way for future advancements in GC methods, enhancing both performance and expanding their real-world applications. The code is available at https://github.com/Emory-Melody/GraphSlim/tree/main/benchmark.

The way research and business manage and utilize knowledge is undergoing a significant transformation, driven by Artificial Intelligence (AI). Deep learning and machine learning are emerging as powerful tools for optimizing knowledge management systems, leading to more informed and productive development. AI offers unique solutions for organizations struggling with information overload and inefficient knowledge transfer. These AI models can significantly improve data management and utilization. Imagine an AI-powered system that streamlines onboarding processes, provides precise answers to various queries, and even captures the valuable tacit knowledge (implicit skills and expertise) often residing within individuals. AI bridges the gap between explicit knowledge (easily documented information) and tacit knowledge, fostering a more comprehensive and accessible knowledge base. However, such AI systems solicit trustworthy and responsible approaches to mitigate potential misuse and malfunction. In this workshop, we aim to gather researchers and engineers from academia and industry to discuss the latest advances in trustworthy and responsible AI solutions for information and knowledge management systems.

In recent years, there have been remarkable advancements in node classification achieved by Graph Neural Networks (GNNs). However, they necessitate abundant high-quality labels to ensure promising performance. In contrast, Large Language Models (LLMs) exhibit impressive zero-shot proficiency on text-attributed graphs. Yet, they face challenges in efficiently processing structural data and suffer from high inference costs. In light of these observations, this work introduces a label-free node classification on graphs with LLMs pipeline, LLM-GNN. It amalgamates the strengths of both GNNs and LLMs while mitigating their limitations. Specifically, LLMs are leveraged to annotate a small portion of nodes and then GNNs are trained on LLMs' annotations to make predictions for the remaining large portion of nodes. The implementation of LLM-GNN faces a unique challenge: how can we actively select nodes for LLMs to annotate and consequently enhance the GNN training? How can we leverage LLMs to obtain annotations of high quality, representativeness, and diversity, thereby enhancing GNN performance with less cost? To tackle this challenge, we develop an annotation quality heuristic and leverage the confidence scores derived from LLMs to advanced node selection. Comprehensive experimental results validate the effectiveness of LLM-GNN. In particular, LLM-GNN can achieve an accuracy of 74.9\% on a vast-scale dataset \products with a cost less than 1 dollar.

The current state-of-the-art single-cell pre-trained models are greatly inspired by the success of large language models. They trained transformers by treating genes as tokens and cells as sentences. However, three fundamental differences between single-cell data and natural language data are overlooked: (1) scRNA-seq data are presented as bag-of-genes instead of sequences of RNAs; (2) Cell-cell relations are more intricate and important than inter-sentence relations; and (3) The quantity of single-cell data is considerably inferior to text data, and they are very noisy. In light of these characteristics, we propose a new pre-trained model, $\textit{CellPLM}$, which takes cells as tokens and tissues as sentences. In addition, we leverage spatially-resolved transcriptomic data in pre-training to facilitate learning cell-cell relationships and introduce a Gaussian prior distribution as an additional inductive bias to overcome data limitations. $\textit{CellPLM}$ is the first single-cell pre-trained transformer that encodes cell-cell relations and it consistently outperforms existing pre-trained and non-pre-trained models in diverse downstream tasks, with 100 times higher inference speed on generating cell embeddings than previous pre-trained models.

Graph condensation aims to reduce the size of a large-scale graph dataset by synthesizing a compact counterpart without sacrificing the performance of Graph Neural Networks (GNNs) trained on it, which has shed light on reducing the computational cost for training GNNs. Nevertheless, existing methods often fall short of accurately replicating the original graph for certain datasets, thereby failing to achieve the objective of lossless condensation. To understand this phenomenon, we investigate the potential reasons and reveal that the previous state-of-the-art trajectory matching method provides biased and restricted supervision signals from the original graph when optimizing the condensed one. This significantly limits both the scale and efficacy of the condensed graph. In this paper, we make the first attempt toward lossless graph condensation by bridging the previously neglected supervision signals. Specifically, we employ a curriculum learning strategy to train expert trajectories with more diverse supervision signals from the original graph, and then effectively transfer the information into the condensed graph with expanding window matching. Moreover, we design a loss function to further extract knowledge from the expert trajectories. Theoretical analysis justifies the design of our method and extensive experiments verify its superiority across different datasets. Code is released at https://github.com/NUS-HPC-AI-Lab/GEOM.

Graph neural networks (GNNs) have exhibited remarkable performance under the assumption that test data comes from the same distribution of training data. However, in real-world scenarios, this assumption may not always be valid. Consequently, there is a growing focus on exploring the Out-of-Distribution (OOD) problem in the context of graphs. Most existing efforts have primarily concentrated on improving graph OOD generalization from two model-agnostic perspectives: data-driven methods and strategy-based learning. However, there has been limited attention dedicated to investigating the impact of well-known GNN model architectures on graph OOD generalization, which is orthogonal to existing research. In this work, we provide the first comprehensive investigation of OOD generalization on graphs from an architecture perspective, by examining the common building blocks of modern GNNs. Through extensive experiments, we reveal that both the graph self-attention mechanism and the decoupled architecture contribute positively to graph OOD generalization. In contrast, we observe that the linear classification layer tends to compromise graph OOD generalization capability. Furthermore, we provide in-depth theoretical insights and discussions to underpin these discoveries. These insights have empowered us to develop a novel GNN backbone model, DGat, designed to harness the robust properties of both graph self-attention mechanism and the decoupled architecture. Extensive experimental results demonstrate the effectiveness of our model under graph OOD, exhibiting substantial and consistent enhancements across various training strategies. Our codes are available at https://github.com/KaiGuo20/DGAT **REMOVE 2nd URL**://github.com/KaiGuo20/DGAT.

Since the onset of the COVID-19 pandemic, there has been a growing interest in studying epidemiological models. Traditional mechanistic models mathematically describe the transmission mechanisms of infectious diseases. However, they often fall short when confronted with the growing challenges of today. Consequently, Graph Neural Networks (GNNs) have emerged as a progressively popular tool in epidemic research. In this paper, we endeavor to furnish a comprehensive review of GNNs in epidemic tasks and highlight potential future directions. To accomplish this objective, we introduce hierarchical taxonomies for both epidemic tasks and methodologies, offering a trajectory of development within this domain. For epidemic tasks, we establish a taxonomy akin to those typically employed within the epidemic domain. For methodology, we categorize existing work into Neural Models and Hybrid Models. Following this, we perform an exhaustive and systematic examination of the methodologies, encompassing both the tasks and their technical details. Furthermore, we discuss the limitations of existing methods from diverse perspectives and systematically propose future research directions. This survey aims to bridge literature gaps and promote the progression of this promising field. We hope that it will facilitate synergies between the communities of GNNs and epidemiology, and contribute to their collective progress.

Given the ubiquity of graph data and its applications in diverse domains, building a Graph Foundation Model (GFM) that can work well across different graphs and tasks with a unified backbone has recently garnered significant interests. A major obstacle to achieving this goal stems from the fact that graphs from different domains often exhibit diverse node features. Inspired by multi-modal models that align different modalities with natural language, the text has recently been adopted to provide a unified feature space for diverse graphs. Despite the great potential of these text-space GFMs, current research in this field is hampered by two problems. First, the absence of a comprehensive benchmark with unified problem settings hinders a clear understanding of the comparative effectiveness and practical value of different text-space GFMs. Second, there is a lack of sufficient datasets to thoroughly explore the methods' full potential and verify their effectiveness across diverse settings. To address these issues, we conduct a comprehensive benchmark providing novel text-space datasets and comprehensive evaluation under unified problem settings. Empirical results provide new insights and inspire future research directions. Our code and data are publicly available from https://github.com/CurryTang/TSGFM.

Graph neural networks (GNNs) have emerged as a powerful model to capture critical graph patterns. Instead of treating them as black boxes in an end-to-end fashion, attempts are arising to explain the model behavior. Existing works mainly focus on local interpretation to reveal the discriminative pattern for each individual instance, which however cannot directly reflect the high-level model behavior across instances. To gain global insights, we aim to answer an important question that is not yet well studied: how to provide a global interpretation for the graph learning procedure? We formulate this problem as globally interpretable graph learning, which targets on distilling high-level and human-intelligible patterns that dominate the learning procedure, such that training on this pattern can recover a similar model. As a start, we propose a novel model fidelity metric, tailored for evaluating the fidelity of the resulting model trained on interpretations. Our preliminary analysis shows that interpretative patterns generated by existing global methods fail to recover the model training procedure. Thus, we further propose our solution, Graph Distribution Matching (GDM), which synthesizes interpretive graphs by matching the distribution of the original and interpretive graphs in the GNN's feature space as its training proceeds, thus capturing the most informative patterns the model learns during training. Extensive experiments on graph classification datasets demonstrate multiple advantages of the proposed method, including high model fidelity, predictive accuracy and time efficiency, as well as the ability to reveal class-relevant structure.

Single-cell technologies are revolutionizing the entire field of biology. The large volumes of data generated by single-cell technologies are high dimensional, sparse, and heterogeneous and have complicated dependency structures, making analyses using conventional machine learning approaches challenging and impractical. In tackling these challenges, deep learning often demonstrates superior performance compared to traditional machine learning methods. In this work, we give a comprehensive survey on deep learning in single-cell analysis. We first introduce background on single-cell technologies and their development, as well as fundamental concepts of deep learning including the most popular deep architectures. We present an overview of the single-cell analytic pipeline pursued in research applications while noting divergences due to data sources or specific applications. We then review seven popular tasks spanning different stages of the single-cell analysis pipeline, including multimodal integration, imputation, clustering, spatial domain identification, cell-type deconvolution, cell segmentation, and cell-type annotation. Under each task, we describe the most recent developments in classical and deep learning methods and discuss their advantages and disadvantages. Deep learning tools and benchmark datasets are also summarized for each task. Finally, we discuss the future directions and the most recent challenges. This survey will serve as a reference for biologists and computer scientists, encouraging collaborations.

Knowledge graphs (KGs) have gained prominence for their ability to learn representations for uni-relational facts. Recently, research has focused on modeling hyper-relational facts, which move beyond the restriction of uni-relational facts and allow us to represent more complex and real-world information. However, existing approaches for learning representations on hyper-relational KGs majorly focus on enhancing the communication from qualifiers to base triples while overlooking the flow of information from base triple to qualifiers. This can lead to suboptimal qualifier representations, especially when a large amount of qualifiers are presented. It motivates us to design a framework that utilizes multiple aggregators to learn representations for hyper-relational facts: one from the perspective of the base triple and the other one from the perspective of the qualifiers. Experiments demonstrate the effectiveness of our framework for hyper-relational knowledge graph completion across multiple datasets. Furthermore, we conduct an ablation study that validates the importance of the various components in our framework.

The recent development of multimodal single-cell technology has made the possibility of acquiring multiple omics data from individual cells, thereby enabling a deeper understanding of cellular states and dynamics. Nevertheless, the proliferation of multimodal single-cell data also introduces tremendous challenges in modeling the complex interactions among different modalities. The recently advanced methods focus on constructing static interaction graphs and applying graph neural networks (GNNs) to learn from multimodal data. However, such static graphs can be suboptimal as they do not take advantage of the downstream task information; meanwhile GNNs also have some inherent limitations when deeply stacking GNN layers. To tackle these issues, in this work, we investigate how to leverage transformers for multimodal single-cell data in an end-to-end manner while exploiting downstream task information. In particular, we propose a scMoFormer framework which can readily incorporate external domain knowledge and model the interactions within each modality and cross modalities. Extensive experiments demonstrate that scMoFormer achieves superior performance on various benchmark datasets. Remarkably, scMoFormer won a Kaggle silver medal with the rank of 24/1221 (Top 2%) without ensemble in a NeurIPS 2022 competition1. Our implementation is publicly available at Github2.

Graph Neural Networks (GNNs) have boosted the performance for many graph-related tasks. Despite the great success, recent studies have shown that GNNs are still vulnerable to adversarial attacks, where adversaries can mislead the GNNs' prediction by modifying graphs. On the other hand, the explanation of GNNs (GnnExplainer for short) provides a better understanding of a trained GNN model by generating a small subgraph and features that are most influential for its prediction. In this paper, we first perform empirical studies to validate that GnnExplainer can act as an inspection tool and have the potential to detect the adversarial perturbations for graphs. This finding motivates us to further investigate a new problem: Whether a graph neural network and its explanations can be jointly attacked by modifying graphs with malicious desires? It is challenging to answer this question since the goals of adversarial attack and bypassing the GnnExplainer essentially contradict with each other. In this work, we give a confirmative answer for this question by proposing a novel attack framework (GEAttack) for graphs, which can attack both a GNN model and its explanations by exploiting their vulnerabilities simultaneously. To the best of our knowledge, this is the very first effort to attack both GNNs and explanations on graph-structured data for the trustworthiness of GNNs. Comprehensive experiments on various real-world datasets demonstrate the effectiveness of the proposed method.

In recent years, graph neural networks (GNNs) have been widely used in many domains due to their powerful capability in representation learning on graph-structured data. While a majority of extant studies focus on mitigating the over-smoothing problem, recent works also reveal the limitation of GNN from a new over-correlation perspective which states that the learned representation becomes highly correlated after feature transformation and propagation in GNNs. In this paper, we thoroughly re-examine the issue of over-correlation in deep GNNs, both empirically and theoretically. We demonstrate that the propagation operator in GNNs exacerbates the feature correlation. In addition, we discovered through empirical study that existing decorrelation solutions fall short of maintaining a low feature correlation, potentially encoding redundant information. Thus, to more effectively address the over-correlation problem, we propose a decorrelated propagation scheme (DeProp) as a fundamental component to decorrelate the feature learning in GNN models, which achieves feature decorrelation at the propagation step. Comprehensive experiments on multiple real-world datasets demonstrate that DeProp can be easily integrated into prevalent GNNs, leading to significant performance enhancements. Furthermore, we find that it can be used to solve over-smoothing and over-correlation problems simultaneously and significantly outperform state-of-the-art methods on missing feature settings. The code is available at https://github.com/hualiu829/DeProp.

Modeling customer shopping intentions is a crucial task for e-commerce, as it directly impacts user experience and engagement. Thus, accurately understanding customer preferences is essential for providing personalized recommendations. Session-based recommendation, which utilizes customer session data to predict their next interaction, has become increasingly popular. However, existing session datasets have limitations in terms of item attributes, user diversity, and dataset scale. As a result, they cannot comprehensively capture the spectrum of user behaviors and preferences.To bridge this gap, we present the Amazon Multilingual Multi-locale Shopping Session Dataset, namely Amazon-M2. It is the first multilingual dataset consisting of millions of user sessions from six different locales, where the major languages of products are English, German, Japanese, French, Italian, and Spanish.Remarkably, the dataset can help us enhance personalization and understanding of user preferences, which can benefit various existing tasks as well as enable new tasks. To test the potential of the dataset, we introduce three tasks in this work:(1) next-product recommendation, (2) next-product recommendation with domain shifts, and (3) next-product title generation.With the above tasks, we benchmark a range of algorithms on our proposed dataset, drawing new insights for further research and practice. In addition, based on the proposed dataset and tasks, we hosted a competition in the KDD CUP 2023 https://www.aicrowd.com/challenges/amazon-kdd-cup-23-multilingual-recommendation-challenge and have attracted thousands of users and submissions. The winning solutions and the associated workshop can be accessed at our website~https://kddcup23.github.io/.

Recent studies on Graph Neural Networks(GNNs) provide both empirical and theoretical evidence supporting their effectiveness in capturing structural patterns on both homophilic and certain heterophilic graphs. Notably, most real-world homophilic and heterophilic graphs are comprised of a mixture of nodes in both homophilic and heterophilic structural patterns, exhibiting a structural disparity. However, the analysis of GNN performance with respect to nodes exhibiting different structural patterns, e.g., homophilic nodes in heterophilic graphs, remains rather limited. In the present study, we provide evidence that Graph Neural Networks(GNNs) on node classification typically perform admirably on homophilic nodes within homophilic graphs and heterophilic nodes within heterophilic graphs while struggling on the opposite node set, exhibiting a performance disparity. We theoretically and empirically identify effects of GNNs on testing nodes exhibiting distinct structural patterns. We then propose a rigorous, non-i.i.d PAC-Bayesian generalization bound for GNNs, revealing reasons for the performance disparity, namely the aggregated feature distance and homophily ratio difference between training and testing nodes. Furthermore, we demonstrate the practical implications of our new findings via (1) elucidating the effectiveness of deeper GNNs; and (2) revealing an over-looked distribution shift factor on graph out-of-distribution problem and proposing a new scenario accordingly.

A fundamental task for knowledge graphs (KGs) is knowledge graph completion (KGC). It aims to predict unseen edges by learning representations for all the entities and relations in a KG. A common concern when learning representations on traditional graphs is degree bias. It can affect graph algorithms by learning poor representations for lower-degree nodes, often leading to low performance on such nodes. However, there has been limited research on whether there exists degree bias for embedding-based KGC and how such bias affects the performance of KGC. In this paper, we validate the existence of degree bias in embedding-based KGC and identify the key factor to degree bias. We then introduce a novel data augmentation method, KG-Mixup, to generate synthetic triples to mitigate such bias. Extensive experiments have demonstrated that our method can improve various embedding-based KGC methods and outperform other methods tackling the bias problem on multiple benchmark datasets. 1

Recent years have witnessed remarkable success achieved by graph neural networks (GNNs) in many real-world applications such as recommendation and drug discovery. Despite the success, oversmoothing has been identified as one of the key issues which limit the performance of deep GNNs. It indicates that the learned node representations are highly indistinguishable due to the stacked aggregators. In this paper, we propose a new perspective to look at the performance degradation of deep GNNs, i.e., feature overcorrelation. Through empirical and theoretical study on this matter, we demonstrate the existence of feature overcorrelation in deeper GNNs and reveal potential reasons leading to this issue. To reduce the feature correlation, we propose a general framework DeCorr which can encourage GNNs to encode less redundant information. Extensive experiments have demonstrated that DeCorr can help enable deeper GNNs and is complementary to existing techniques tackling the oversmoothing issue.

As training deep learning models on large dataset takes a lot of time and resources, it is desired to construct a small synthetic dataset with which we can train deep learning models sufficiently. There are recent works that have explored solutions on condensing image datasets through complex bi-level optimization. For instance, dataset condensation (DC) matches network gradients w.r.t. large-real data and small-synthetic data, where the network weights are optimized for multiple steps at each outer iteration. However, existing approaches have their inherent limitations: (1) they are not directly applicable to graphs where the data is discrete; and (2) the condensation process is computationally expensive due to the involved nested optimization. To bridge the gap, we investigate efficient dataset condensation tailored for graph datasets where we model the discrete graph structure as a probabilistic model. We further propose a one-step gradient matching scheme, which performs gradient matching for only one single step without training the network weights. Our theoretical analysis shows this strategy can generate synthetic graphs that lead to lower classification loss on real graphs. Extensive experiments on various graph datasets demonstrate the effectiveness and efficiency of the proposed method. In particular, we are able to reduce the dataset size by 90% while approximating up to 98% of the original performance and our method is significantly faster than multi-step gradient matching (e.g. $15$× in CIFAR10 for synthesizing 500 graphs).

Recent advances in multimodal single-cell technologies have enabled simultaneous acquisitions of multiple omics data from the same cell, providing deeper insights into cellular states and dynamics. However, it is challenging to learn the joint representations from the multimodal data, model the relationship between modalities, and, more importantly, incorporate the vast amount of single-modality datasets into the downstream analyses. To address these challenges and correspondingly facilitate multimodal single-cell data analyses, three key tasks have been introduced: Modality prediction, Modality matching andJoint embedding. In this work, we present a general Graph Neural Network framework scMoGNN to tackle these three tasks and show that scMoGNN demonstrates superior results in all three tasks compared with the state-of-the-art and conventional approaches. Our method is an official winner in the overall ranking ofModality prediction from NeurIPS 2021 Competition (https://openproblems.bio/neurips_2021/), and all implementations of our methods have been integrated into DANCE package (https://github.com/OmicsML/dance).

User-item interactions in recommendations can be naturally denoted as a user-item bipartite graph. Given the success of graph neural networks (GNNs) in graph representation learning, GNN-based Collaborative Filtering (CF) methods have been proposed to advance recommender systems. These methods often make recommendations based on the learned user and item embeddings. However, we found that they do not perform well with sparse user-item graphs which are quite common in real-world recommendations. Therefore, in this work, we introduce a novel perspective to build GNN-based CF methods for recommendations which leads to the proposed framework Localized Graph Collaborative Filtering (LGCF). One key advantage of LGCF is that it does not need to learn embeddings for each user and item, which is challenging in sparse scenarios. Alternatively, LGCF aims at encoding useful CF information into a localized graph and making recommendations based on such graph. Extensive experiments on various datasets validate the effectiveness of LGCF, especially in sparse scenarios. Furthermore, empirical results demonstrate that LGCF provides complementary information to the embedding-based CF model which can be utilized to boost recommendation performance.

Recommender systems aim to provide personalized services to users and are playing an increasingly important role in our daily lives. The key of recommender systems is to predict how likely users will interact with items based on their historical online behaviors, e.g., clicks, add-to-cart, purchases, etc. To exploit these user-item interactions, there are increasing efforts on considering the user-item interactions as a user-item bipartite graph and then performing information propagation in the graph via Graph Neural Networks (GNNs). Given the power of GNNs in graph representation learning, these GNNs-based recommendation methods have remarkably boosted the recommendation performance. Despite their success, most existing GNNs-based recommender systems overlook the existence of interactions caused by unreliable behaviors (e.g., random/bait clicks) and uniformly treat all the interactions, which can lead to sub-optimal and unstable performance. In this paper, we investigate the drawbacks (e.g., non-adaptive propagation and non-robustness) of existing GNN-based recommendation methods. To address these drawbacks, we introduce a principled graph trend collaborative filtering method and propose the Graph Trend Filtering Networks for recommendations (GTN) that can capture the adaptive reliability of the interactions. Comprehensive experiments and ablation studies are presented to verify and understand the effectiveness of the proposed framework. Our implementation based on PyTorch is available: https://github.com/wenqifan03/GTN-SIGIR2022.

Graph Neural Networks (GNNs) have shown their great ability in modeling graph structured data. However, real-world graphs usually contain structure noises and have limited labeled nodes. The performance of GNNs would drop significantly when trained on such graphs, which hinders the adoption of GNNs on many applications. Thus, it is important to develop noise-resistant GNNs with limited labeled nodes. However, the work on this is rather limited. Therefore, we study a novel problem of developing robust GNNs on noisy graphs with limited labeled nodes. Our analysis shows that both the noisy edges and limited labeled nodes could harm the message-passing mechanism of GNNs. To mitigate these issues, we propose a novel framework which adopts the noisy edges as supervision to learn a denoised and dense graph, which can down-weight or eliminate noisy edges and facilitate message passing of GNNs to alleviate the issue of limited labeled nodes. The generated edges are further used to regularize the predictions of unlabeled nodes with label smoothness to better train GNNs. Experimental results on real-world datasets demonstrate the robustness of the proposed framework on noisy graphs with limited labeled nodes.

DeepRobust is a PyTorch platform for generating adversarial examples and building robust machine learning models for different data domains. Users can easily evaluate the attack performance against different defense methods with DeepRobust and get performance analyzing visualization. In this paper, we introduce the functions of DeepRobust with detailed instructions. We believe that DeepRobust is a useful tool to measure deep learning model robustness and to find the suitable countermeasures against adversarial attacks. The platform is kept updated and can be found at https://github.com/DSE-MSU/DeepRobust. More details of instruction can be found in the documentation at https://deeprobust.readthedocs.io/en/latest/.

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.

While many existing graph neural networks (GNNs) have been proven to perform $\ell_2$-based graph smoothing that enforces smoothness globally, in this work we aim to further enhance the local smoothness adaptivity of GNNs via $\ell_1$-based graph smoothing. As a result, we introduce a family of GNNs (Elastic GNNs) based on $\ell_1$ and $\ell_2$-based graph smoothing. In particular, we propose a novel and general message passing scheme into GNNs. This message passing algorithm is not only friendly to back-propagation training but also achieves the desired smoothing properties with a theoretical convergence guarantee. Experiments on semi-supervised learning tasks demonstrate that the proposed Elastic GNNs obtain better adaptivity on benchmark datasets and are significantly robust to graph adversarial attacks. The implementation of Elastic GNNs is available at \url{https://github.com/lxiaorui/ElasticGNN}.

Graphs such as social networks and molecular graphs are ubiquitous data structures in the real world. Due to their prevalence, it is of great research importance to extract meaningful patterns from graph structured data so that downstream tasks can be facilitated. Instead of designing hand-engineered features, graph representation learning has emerged to learn representations that can encode the abundant information about the graph. It has achieved tremendous success in various tasks such as node classification, link prediction, and graph classification and has attracted increasing attention in recent years.

Graph neural networks (GNNs) have shown the power in graph representation learning for numerous tasks. In this work, we discover an interesting phenomenon that although residual connections in the message passing of GNNs help improve the performance, they immensely amplify GNNs' vulnerability against abnormal node features. This is undesirable because in real-world applications, node features in graphs could often be abnormal such as being naturally noisy or adversarially manipulated. We analyze possible reasons to understand this phenomenon and aim to design GNNs with stronger resilience to abnormal features. Our understandings motivate us to propose and derive a simple, efficient, interpretable, and adaptive message passing scheme, leading to a novel GNN with Adaptive Residual, AirGNN. Extensive experiments under various abnormal feature scenarios demonstrate the effectiveness of the proposed algorithm.

Graphs are ubiquitous data structures in various fields, such as social media, transportation, linguistics and chemistry. To solve downstream graph-related tasks, it is of great significance to learn effective representations for graphs. My research strives to help meet this demand; due to the huge success of deep learning methods, especially graph neural networks, in graph-related problems, my emphasis has primarily been on improving their power for graph representation learning. More specifically, my research spans across the following three main areas: (1) robustness of graph neural networks, where we seek to study the performance of them under random noise and carefully-crafted attacks; (2) self-supervised learning in graph neural networks, where we aim to alleviate their need for costly annotated data by constructing self-supervision to help them fully exploit unlabeled data; and (3) applications of graph neural networks, where my work is to apply graph neural networks in various applications such as traffic flow prediction. This research statement, 'Graph Mining with Graph Neural Networks', is focused on my research endeavors specifically related to the aforementioned three topics.

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 https://github.com/ChandlerBang/SimP-GCN.

Graph Neural Networks (GNNs) are powerful tools in representation learning for graphs. However, recent studies show that GNNs are vulnerable to carefully-crafted perturbations, called adversarial attacks. Adversarial attacks can easily fool GNNs in making predictions for downstream tasks. The vulnerability to adversarial attacks has raised increasing concerns for applying GNNs in safety-critical applications. Therefore, developing robust algorithms to defend adversarial attacks is of great significance. A natural idea to defend adversarial attacks is to clean the perturbed graph. It is evident that real-world graphs share some intrinsic properties. For example, many real-world graphs are low-rank and sparse, and the features of two adjacent nodes tend to be similar. In fact, we find that adversarial attacks are likely to violate these graph properties. Therefore, in this paper, we explore these properties to defend adversarial attacks on graphs. In particular, we propose a general framework Pro-GNN, which can jointly learn a structural graph and a robust graph neural network model from the perturbed graph guided by these properties. Extensive experiments on real-world graphs demonstrate that the proposed framework achieves significantly better performance compared with the state-of-the-art defense methods, even when the graph is heavily perturbed. We release the implementation of Pro-GNN to our DeepRobust repository for adversarial attacks and defenses. The specific experimental settings to reproduce our results can be found in https://github.com/ChandlerBang/Pro-GNN.

Deep neural networks (DNN) have achieved unprecedented success in numerous machine learning tasks in various domains. However, the existence of adversarial examples leaves us a big hesitation when applying DNN models on safety-critical tasks such as autonomous vehicles and malware detection. These adversarial examples are intentionally crafted instances, either appearing in the train or test phase, which can fool the DNN models to make severe mistakes. Therefore, people are dedicated to devising more robust models to resist adversarial examples, but usually they are broken by new stronger attacks. This arms-race between adversarial attacks and defenses has been drawn increasing attention in recent years. In this tutorial, we provide a comprehensive overview on the frontiers and advances of adversarial attacks and their countermeasures. In particular, we give a detailed introduction of different types of attacks under different scenarios, including evasion and poisoning attacks, white-box and black box attacks. We will also discuss how the defending strategies develop to compete against these attacks, and how new attacks come out to break these defenses. Moreover, we will discuss the story of adversarial attacks and defenses in other data domains, especially in graph structured data. Then, we introduce DeepRobust, a Pytorch adversarial learning library which aims to build a comprehensive and easy-to-use platform to foster this research field. Finally, we summarize the tutorial with discussions on open issues and challenges about adversarial attacks and defenses. Via our tutorial, our audience can grip the main idea and key approaches of the game between adversarial attacks and defenses.

Traffic flow analysis, prediction and management are keystones for building smart cities in the new era. With the help of deep neural networks and big traffic data, we can better understand the latent patterns hidden in the complex transportation networks. The dynamic of the traffic flow on one road not only depends on the sequential patterns in the temporal dimension but also relies on other roads in the spatial dimension. Although there are existing works on predicting the future traffic flow, the majority of them have certain limitations on modeling spatial and temporal dependencies. In this paper, we propose a novel spatial temporal graph neural network for traffic flow prediction, which can comprehensively capture spatial and temporal patterns. In particular, the framework offers a learnable positional attention mechanism to effectively aggregate information from adjacent roads. Meanwhile, it provides a sequential component to model the traffic flow dynamics which can exploit both local and global temporal dependencies. Experimental results on various real traffic datasets demonstrate the effectiveness of the proposed framework.