Deep neural networks (DNNs) have achieved extensive progress in time series learning. However, they could suffer from performance degradation when it comes to label noise in the real world. Towards this end, this paper studies an underexplored yet realistic problem of noise-resistant time series learning and proposes a novel data-centric approach named Dual Data-centric Separation with Circular Mixup (DREAM) for this problem. The core of our DREAM is to explore and exploit the noisy data from dual data-centric views for reduced overfitting. On the one hand, we assume that samples with similar features share similar labels and infer the pseudo label of each sample using its affinity graph to capture the corresponding pseudo margin. On the other hand, we monitor the optimization status by simulating the mislabeled data to generate flexible criteria for accurate separation of clean and noisy samples. In addition, we leverage circular Mixup to interpolate between clean and noisy samples in the embedding space. These mixed samples are incorporated into a discrepancy-aware consistency learning framework to ensure robust time series representations of all the separated samples. Experimental results on a wide range of publicly accessible datasets reveal the effectiveness of our DREAM.

This paper investigates the task of unsupervised graph domain adaptation, which facilitates the transfer of knowledge from labeled source graphs to unlabeled target graphs. Recent approaches usually utilize graph contrastive learning and pseudo-labeling to learn from unlabeled target data, which could introduce potential biased representations and supervision of target graphs resulting from serious shifts across two domains. Towards this end, we propose a novel framework named Diffusion-guided Unbiased Discriminative Learning (DisCo) for unsupervised graph domain adaptation. The core of our DisCo is to leverage both feature disentanglement and cross-domain diffusion signals to remove the potential biases for target graphs. In particular, we first utilize adversarial feature disentanglement to extract causal features that are orthogonal to domain biases. More importantly, we retrieve the labels of cross-domain source graphs to generate the conditions, which would be utilized to optimize a diffusion model for label denoising. The consistency between pseudo-labels and denoised labels is measured to reduce the potential biases during domain alignment. Extensive experiments on several real-world benchmarks demonstrate that our proposed DisCo consistently outperforms competing state-of-the-art baselines.

Out-of-distribution (OOD) detection is crucial for applying machine learning systems in open-world scenarios. However, existing multimodal video OOD benchmarks typically construct in-distribution (ID) and OOD splits via sequential class partitioning, which does not explicitly account for feature-space relationships between categories. This limitation may inadvertently introduce semantic ambiguity when similar classes are assigned to opposite sides of the split. In this paper, we propose Cluster-Based Cross-Validation (CB-CV), an alternative evaluation protocol that organizes classes by feature-space similarity. In CB-CV, class prototypes are derived from a dual-stream backbone, clustered based on inter-class distances, and evaluated via leave-one-cluster-out cross-validation, where each cluster serves as the ID set and the remaining clusters form the OOD set. Across 1,701 pipeline configurations spanning three datasets, CB-CV increases the mean ID–OOD distance by 18.5% compared to sequential partitioning (p < 0.001). This distance is moderately predictive of detection performance overall (r = −0.600 with False Positive Rate at 95% True Positive Rate (FPR95)), but the strength of the relationship varies widely across methods (FPR95 correlations ranging from − 0.73 to − 0.25), indicating method-dependent sensitivity to split structure. By reporting results across multiple folds, CB-CV makes this sensitivity explicit and offers an additional characterization of robustness under structured distributional shifts. Together, these results highlight the importance of structure-aware evaluation and position CB-CV as a complementary benchmark for assessing the robustness of multimodal video OOD detection under alternative distributional structures.

Retrieval-augmented generation (RAG) is widely adopted for radiology report generation with medical vision-language models, leveraging external reports as linguistic references. However, existing RAG methods rely primarily on dense embedding similarity, which may retrieve reports that are semantically related yet clinically inconsistent with respect to presence or laterality constraints. Such inconsistencies are often propagated into generation, resulting in contradictory or unsupported findings. We propose an evidence-guided retrieval-augmented framework EviRAG that decomposes retrieval into structured and unstructured alignment levels. First, we induce structured clinical triplets from both query and database cases through targeted visual interrogation, projecting images into a shared evidence space. Triplet-level alignment enforces explicit agreement over presence and laterality variables, yielding a clinically admissible candidate set via structural ranking. Within this constrained space, we perform semantic alignment in a shared multimodal embedding space to capture nuanced descriptive correspondence. The top-ranked reports and query image are jointly fed into a medical vision-language model for report generation. Comprehensive experiments on radiology report generation benchmarks show that EviRAG substantially reduces clinical inconsistencies compared to strong medical vision-language baselines. The source code is available at https://github.com/liamgu06/EviRAG.

Retrieval-augmented generation (RAG) is indispensable for enhancing large language models. However, RAGs are increasingly susceptible to poisoning attacks, in which adversarial documents are injected to manipulate generator outputs. Previous methods rely on output-side signals such as perplexity and consistency checks to detect such attacks. Nevertheless, our analysis reveals that deliberate attacks often induce false confidence, where poisoned outputs exhibit even lower perplexity than benign ones, rendering uncertainty-based detection ineffective. To address this challenge, we explore the internal dynamics of the generator and identify a distinctive signature termed Attention Collapse. Unlike the dispersed attention in benign generations, attacked generations exhibit a decrease in entropy as attention concentrates on poisoned documents. Building on these findings, we propose D-SCAN (Document-level Signal Collapse Analysis), a lightweight detection framework that monitors attention dynamics to identify attacked generations. Extensive experiments on multiple attack benchmarks demonstrate the effectiveness of our method. Moreover, D-SCAN can detect attacks even when they fail to alter the final answer. Code is available at https://github.com/yingtaoren/D-Scan.git.

This paper investigates a novel and critical problem of Graph Cross-Domain Continual Fine-Tuning, which aims to adapt a large pre-trained Graph Foundation Model across diverse domains. Existing continual graph learning methods are mostly limited to incremental settings within only a single domain, and are typically trained from scratch. As a result, they fail to handle cross-domain shifts effectively, suffer from severe forgetting, and lack transferability. To address these challenges, we present G-CORMoL, Graph Continual Fine-tuning with Orthogonal, Router-driven Mixture of LoRA experts. G-CORMoL achieves effective adaptation while preserving prior knowledge by enforcing mathematical orthogonality between expert LoRA adapters, thereby eliminating interference across tasks. It further supports cross-domain knowledge transfer through a symmetric dual-driven routing mechanism that learns a global composition policy over all learned LoRA experts. In addition, it promotes expert specialization via a contrastive objective with theoretical guarantees. Extensive experiments on different cross-domain task orders demonstrate that G-CORMoL achieves robust state-of-the-art performance, not only preventing catastrophic forgetting but also leveraging accumulated knowledge to enable positive transfer.

Molecular dynamics (MD) simulations are crucial for understanding and predicting the behavior of molecular systems in biology and chemistry. Yet, predicting long-term dynamics is still challenging. On one hand, it is hard to employ small-timestep models for long-term prediction, due to substantial rollout errors accumulated at each step, not to mention their extremely high time complexity due to the large number of rollout steps. On the other hand, it is hard to use large-timestep models to achieve high accuracy, due to their inability to capture subtle details of the dynamics. To bridge this dichotomy, we propose DoMiNO , a multi-scale framework that decomposes MD dynamics into several temporal resolutions, each governed by a neural graph ordinary differential equation (GraphODE) and is adaptively fused for final predictions. Concretely, DoMiNO operates through three key components: (1) an E(n)-equivariant graph neural network (EGNN) encoder that initializes latent states from a single observed molecular structure, maintaining SE(3) symmetries throughout; (2) a hierarchy of GraphODEs where each level captures scale-specific dynamics over normalized local time intervals, ranging from slow global motions to fast bond vibrations; and (3) an attention-based fusion module that adaptively combines multi-level predictions and reconstructs SE(3)-equivariant 3D coordinates. This design enables each hierarchical level to specialize in its characteristic timescale while preserving molecular symmetries. During inference, DoMiNO flexibly assembles predictions across different temporal resolutions, providing superior performance over both short-term and long-term dynamics. Empirical results on challenging MD benchmarks demonstrate that DoMiNO achieves significant improvements in prediction accuracy, particularly for molecules with pronounced timescale separation. The method exhibits significantly slower error growth over extended horizons compared to both single-scale baselines and state-of-the-art multi-step approaches. Our implementation is available at https://github.com/FrancoTSolis/DoMiNO-TKDD-Code .

Graph neural networks (GNNs) have essentially taken over as the de facto model for learning graph-structured data. However, the majority of existing methods perform transductive learning in a known graph, which is unable to tackle abundant in-the-wild unseen graphs with potential domain shifts. Even worse, these graphs, accompanied by domain shifts on structural topology and node attributes, bring in vulnerable data bias and thus a huge drop in performance. To tackle this, we propose a novel GNN method named spectral optimal transport (SPOT) for effective domain generalization on graphs. Our method is motivated by the fact that the high-frequency graph spectrum is more likely to indicate domain differences. In particular, we formulate the structural augmentation as an optimal transport problem to retain low-frequency key knowledge and solve the problem using Sinkhorn-Knopp algorithm. In addition, we incorporate an adaptive perturbation strategy to deep features, where the direction of the additive noise is determined by the homophily degrees to maintain semantic properties. Accordingly, we meticulously construct a collection of real-world benchmark datasets to assess the domain generalization capability of our model on graphs, and extensive experiments confirm the effectiveness of our proposed SPOT.

Out-of-distribution (OOD) detection has garnered increasing concern for identifying test samples that exhibit a distributional shift from the training dataset in practical deep learning applications. With the significant advancements in graph deep learning for graph representation, graph OOD detection has emerged as a research problem. Graph contrastive learning (GCL) is applied to graph OOD detection due to its capacity for learning discriminative representations in a self-supervised manner, thereby eliminating the need for time-consuming and labor-intensive label information. However, existing methods often neglect the explicit consideration of underlying semantics behind graph data distribution for OOD detection. We argue that simple data augmentations for GCL may risk disrupting the intrinsic graph structure while retaining redundant structural information, which hinders semantic discrimination between graphs. Additionally, Euclidean space embedding struggles to maintain hierarchical structural consistency, making it challenging to meaningfully capture the hierarchical semantic distribution of graph data. In response to these issues, we propose a novel framework termed HGOOD-D, which aims to explore latent semantic hierarchies in hyperbolic space for graph OOD detection. Specifically, we design a bottleneck graph extractor grounded in the information bottleneck (IB) principle, which captures the minimal sufficient information to distinguish graph patterns. Based on this, we introduce hierarchical contrastive learning to capture the hierarchical semantics within graph data distribution. These methods are based on hyperbolic space embedding that can preserve complex inter-relationships in graph hierarchies, thereby mitigating data distortion. Comprehensive evaluations on ten widely used benchmark datasets show that HGOOD-D consistently surpasses current state-of-the-art approaches in graph OOD detection.

Graph domain adaptation has emerged as a critical challenge in real-world applications, where labeled graph data is often scarce and expensive to obtain. While existing methods have shown promise, they typically require access to source domain data, which may be restricted due to privacy concerns or data regulations. To address these limitations, we investigate the challenging yet practical problem of source-free graph domain adaptation. We propose a new approach namedRobust CrossSupervision with Target Mining (ROSE) for this problem. ROSE achieves robustness by considering the complementary topology of graphs. The model consists of a message-passing branch for local semantic learning and a graph-kernel branch for global structural capture. Both branches are incorporated into a unified cross-supervision framework. To improve the robustness of the optimization process, we explore the context of the target domain, and divide the target data into discriminant set and anchor set. Then we incorporate the two tasks into a meta-learning optimization framework. Extensive experiments on benchmark datasets have demonstrated that our ROSE, compared with a wide range of baselines, always yields superior performance. The source code is available athttps://github.com/luo-junyu/ROSE.

Graph retrieval (GR), a ranking procedure that aims to sort the graphs in a database by their relevance to a query graph in decreasing order, has wide applications across diverse domains, such as visual object detection and myreddrug discovery. Existing Graph Retrieval (GR) approaches usually compare graph pairs at a detailed level and generate quadratic similarity scores. In realistic scenarios, conducting quadratic fine-grained comparisons is costly. However, coarse-grained comparisons would result in performance loss. Moreover, label scarcity in real-world data brings extra challenges. To tackle these issues, we investigate a more realistic GR problem, namely, efficient graph retrieval (EGR). Our key intuition is that, since there are numerous underutilized unlabeled pairs in realistic scenarios, by leveraging the additional information they provide, we can achieve speed-up while simplifying the model without sacrificing performance. Following our intuition, we propose an efficient model called Dual-TowerModel withDividing, Contrasting andAlignment (TowerDNA). TowerDNA utilizes a GNN-based dual-tower model as a backbone to quickly compare graph pairs in a coarse-grained manner. In addition, to effectively utilize unlabeled pairs, TowerDNA first identifies confident pairs from unlabeled pairs to expand labeled datasets. It then learns from remaining unconfident pairs via graph contrastive learning with geometric correspondence. To integrate all semantics with reduced biases, TowerDNA generates prototypes using labeled pairs, which are aligned within both confident and unconfident pairs. Extensive experiments on diverse realistic datasets demonstrate that TowerDNA achieves comparable performance to fine-grained methods while providing a 10× speed-up.

Iterative feature space optimization includes continuously evaluating and refining the feature space to improve downstream task performance. However, existing methods commonly suffer from three major limitations: 1) ignoring differences between samples leads to evaluation bias; 2) the feature space is overly tailored to specific models, resulting in overfitting and poor generalization; and 3) retraining the evaluator from scratch in each iteration significantly reduces overall efficiency. To bridge these gaps, we introduce EASE (gEneralized Adaptive feature Space Evaluator), a generalized framework for efficient and objective evaluation of iteratively generated feature spaces. This framework includes two key components: Feature-Sample Subspace Generator and Contextual Attention Evaluator. The first component aims to mitigate evaluation bias by decoupling the information distribution within the feature space. To achieve this, based on feedback from the subsequent evaluator, we identify the samples most challenging for evaluation and the features most relevant to prediction tasks. The second component intends to incrementally capture evolving patterns of the feature space for efficient evaluation. Specifically, we propose a weighted-sharing multi-head attention mechanism to encode the feature space into an embedding vector for evaluation, and update the evaluator incrementally to retain prior knowledge while incorporating new information. Extensive experiments on fifteen public datasets demonstrate the effectiveness of EASE. We have released our code and data to the public.

The recent development of single-cell genomics requires more powerful computational tools to differentiate between different phenotypes, and rare cell identification has been one of the most important problems in this area. Recent data-driven approaches usually adopt feature selection techniques to identify important genes for anomaly detection, which require extensive training data or domain knowledge from experts. In comparison, large language models (LLMs) have achieved certain progress in scientific research with strong generalization ability, which has shown potential in this area. In this paper, we make an attempt to comprehensively evaluate the performance of in-context learning with LLMs in rare cell identification. In particular, we carefully design a chain-of-thought prompt combining token probability analysis and cross-query comparison to generate scores to identify rare cells. From the experimental results on benchmark datasets, we find that LLMs are competitive compared to existing training-based methods, which demonstrates extensive potential for rare cell identification. Our source code and data are available at https://github.com/Hyan-Yao/InContextCells/.

This paper investigates the problem of learning mesh-based physical simulations, which is a crucial task with applications in fluid mechanics and aerodynamics. Recent works typically utilize graph neural networks (GNNs) to produce next-time states on irregular meshes by modeling interacting dynamics, and then adopt iterative rollouts for the whole trajectories. However, these methods cannot achieve satisfactory performance in long-term predictions due to the failure of capturing long-term dependency and potential error accumulations. To tackle this, we introduce a new future-to-present learning perspective, and further develop a simple yet effective approach named Foresight And Interpolation (FAIR) for long-term mesh-based simulations. The main idea of our FAIR is to first learn a graph ODE model for coarse long-term predictions and then refine short-term predictions via interpolation. Specifically, FAIR employs a continuous graph ODE model that incorporates past states into the evolution of interacting node representations, which is capable of learning coarse long-term trajectories under a multi-task learning framework. Then, we leverage a channel aggregation strategy to summarize the trajectories for refined short-term predictions, which can be illustrated using an interpolation process. Through pyramid-like alternative propagation between the foresight step and refinement step, our proposed framework FAIR can generate accurate long-term trajectories, achieving a significant error reduction compared with the best baseline on four benchmark datasets. Extensive ablation studies and visualization further validate the superiority of our proposed FAIR.

Hashing aims to learn a binary-output function that maps an image to a binary vector, which has received increasing attention with its potential in large-scale visual similarity search. Recently, supervised hashing methods have shown remarkable performance, but they assume that all examples are properly labeled. While in reality, it is unsurprising that we may encounter a range of label noise, which may significantly degrade retrieval performance. In response, we propose a noise-resistant Hashing Contrastive learning with hybrid selection (STAR). Specifically, STAR first develops noise-resistant hashing contrastive learning to preserve the similarity structure against label noise. In addition, we propose a hybrid sample selection strategy from the view of both Hamming distance and output uncertainty, which identifies reliable clean examples. Finally, to get rid of potential memorizing of noisy data, we incorporate both clean samples and noisy samples into selective centroid learning, which minimizes distances between clean samples and their centroids while pushing noisy samples away from negative centroids. Extensive experiments validate the efficacy of STAR.

Zero-Shot Hashing (ZSH) has aroused significant attention due to its efficiency and generalizability in multi-modal retrieval scenarios, which aims to encode semantic information into hash codes without needing unseen labeled training samples. In addition to commonly used visual images as visual semantics and class labels as global semantics, the corresponding attribute descriptions contain critical local semantics with detailed information. However, most existing methods focus on leveraging the extracted attribute numerical values, without exploring the textual semantics in attribute descriptions. To bridge this gap, in this paper, we propose Prompt-based zero-shot hashing via vIsual and teXtual sEmantic aLignment, namely PIXEL. Concretely, we design the attribute prompt template depending on attribute descriptions to make the model capture the corresponding local semantics. Then, achieving the textual embedding and visual embedding, we proposed an alignment module to model the intra- and inter-class contrastive distances. In addition, the attribute-wise constraint and class-wise constraint are utilized to collaboratively learn the hash code, image representation, and visual attributes more effectively. Finally, extensive experimental results demonstrate the superiority of PIXEL.

Graph Neural Networks (GNNs) have emerged as an effective tool for graph classification, yet their reliance on extensive labeled data poses a significant challenge, especially when such labels are scarce. To address this challenge, this paper presents a novel framework, denoted as Multi-View Teacher with Curriculum Data Fusion (MTDF). MTDF achieves robust unsupervised domain adaptation in both the model and data perspectives. On the one hand, MTDF utilizes a multi-teacher framework with diverse update strategies for robust adaptation. Moreover, it employs a complementary perspective consistency model from local implicit representation and global explicit graph structure. On the other hand, MTDF generates source-mimicry data at the target domain to serve as a bridge to overcome the challenge of domain shift. MTDF achieves stable unsupervised domain adaptation through bi-directional processes from the perspective of both the model and the data. We have conducted comprehensive experimental evaluations across multiple real-world datasets with a range of baseline methods to demonstrate the superior performance of our proposed method.

Graph neural networks (GNNs) are widely utilized to capture the information spreading patterns in graphs. While remarkable performance has been achieved, there is a new trending topic of evaluating node influence. We propose a new method of evaluating node influence, which measures the prediction change of a trained GNN model caused by removing a node. A real-world application is, "In the task of predicting Twitter accounts' polarity, had a particular account been removed, how would others' polarity change?". We use the GNN as a surrogate model whose prediction could simulate the change of nodes or edges caused by node removal. Our target is to obtain the influence score for every node, and a straightforward way is to alternately remove every node and apply the trained GNN on the modified graph to generate new predictions. It is reliable but time-consuming, so we need an efficient method. The related lines of work, such as graph adversarial attack and counterfactual explanation, cannot directly satisfy our needs, since their problem settings are different. We propose an efficient, intuitive, and effective method, NOde-Removal-based fAst GNN inference (NORA), which uses the gradient information to approximate the node-removal influence. It only costs one forward propagation and one backpropagation to approximate the influence score for all nodes. Extensive experiments on six datasets and six GNN models verify the effectiveness of NORA. Our code is available at https://github.com/weikai-li/NORA.git.

The recently developed unsupervised graph representation learning approaches apply contrastive learning into graph-structured data and achieve promising performance. However, these methods mainly focus on graph augmentation for positive samples, while the negative mining strategies for graph contrastive learning are less explored, leading to sub-optimal performance. To tackle this issue, we propose a Graph Adversarial Contrastive Learning (GraphACL) scheme that learns a bank of negative samples for effective self-supervised whole-graph representation learning. Our GraphACL consists of (i) a graph encoding branch that generates the representations of positive samples and (ii) an adversarial generation branch that produces a bank of negative samples. To generate more powerful hard negative samples, our method minimizes the contrastive loss during encoding updating while maximizing the contrastive loss adversarially over the negative samples for providing the challenging contrastive task. Moreover, the quality of representations produced by the adversarial generation branch is enhanced through the regularization of carefully designed bank divergence loss and bank orthogonality loss. We optimize the parameters of the graph encoding branch and adversarial generation branch alternately. Extensive experiments on 14 real-world benchmarks on both graph classification and transfer learning tasks demonstrate the effectiveness of the proposed approach over existing graph self-supervised representation learning methods.

Recent years have witnessed the explosive growth of interaction behaviors in multimedia information systems, where multi-behavior recommender systems have received increasing attention by leveraging data from various auxiliary behaviors such as tip and collect. Among various multi-behavior recommendation methods, non-sampling methods have shown superiority over negative sampling methods. However, two observations are usually ignored in existing state-of-the-art non-sampling methods based on binary regression: (1) users have different preference strengths for different items, so they cannot be measured simply by binary implicit data; (2) the dependency across multiple behaviors varies for different users and items. To tackle the above issue, we propose a novel non-sampling learning framework namedCriterion-guidedHeterogeneousCollaborativeFiltering (CHCF). CHCF introduces both upper and lower thresholds to indicate selection criteria, which will guide user preference learning. Besides, CHCF integrates criterion learning and user preference learning into a unified framework, which can be trained jointly for the interaction prediction of the target behavior. We further theoretically demonstrate that the optimization of Collaborative Metric Learning can be approximately achieved by the CHCF learning framework in a non-sampling form effectively. Extensive experiments on three real-world datasets show the effectiveness of CHCF in heterogeneous scenarios.

Graph neural networks (GNNs) have achieved great success recently on graph classification tasks using supervised end-to-end training. Unfortunately, extensive noisy graph labels could exist in the real world because of the complicated processes of manual graph data annotations, which may significantly degrade the performance of GNNs. Therefore, we investigate the problem of graph classification with label noise, which is demanding because of the complex graph representation learning issue and serious memorization of noisy samples. In this work, we present a novel approach called S ubgra p h Set Netw or k with Sample Selection and Consis t ency Learning (SPORT) for this problem. To release the overfitting of GNNs, SPORT proposes to characterize each graph as a set of subgraphs generated by certain predefined stratagems, which can be viewed as samples from its underlying semantic distribution in graph space. Then we develop an equivariant network to encode the subgraph set with the consideration of the symmetry group. To further release the influences of noisy examples, we leverage the predictions of subgraphs to measure the likelihood of a sample being clean or noisy, followed by effective label updating. In addition, we propose a joint loss to advance the model generalizability by introducing consistency regularization. Comprehensive experiments on a wide range of graph classification datasets demonstrate the effectiveness of our SPORT. Specifically, SPORT outperforms the most competing baseline by up to 6.4%.

Graph neural networks have pushed state-of-the-arts in graph classifications recently. Typically, these methods are studied within the context of supervised end-to-end training, which necessities copious task-specific labels. However, in real-world circumstances, labeled data could be limited, and there could be a massive corpus of unlabeled data, even from unknown classes as a complementary. Towards this end, we study the problem of semi-supervised universal graph classification, which not only identifies graph samples which do not belong to known classes, but also classifies the remaining samples into their respective classes. This problem is challenging due to a severe lack of labels and potential class shifts. In this paper, we propose a novel graph neural network framework named UGNN, which makes the best of unlabeled data from the subgraph perspective. To tackle class shifts, we estimate the certainty of unlabeled graphs using multiple subgraphs, which facilities the discovery of unlabeled data from unknown categories. Moreover, we construct semantic prototypes in the embedding space for both known and unknown categories and utilize posterior prototype assignments inferred from the Sinkhorn-Knopp algorithm to learn from abundant unlabeled graphs across different subgraph views. Extensive experiments on six datasets verify the effectiveness of UGNN in different settings.

Sequential recommendation aims at understanding user preference by capturing successive behavior correlations, which are usually represented as the item purchasing sequences based on their past interactions. Existing efforts generally predict the next item via modeling the sequential patterns. Despite effectiveness, there exist two natural deficiencies: (i) user preference is dynamic in nature, and the evolution of collaborative signals is often ignored; and (ii) the observed interactions are often irregularly-sampled, while existing methods model item transitions assuming uniform intervals. Thus, how to effectively model and predict the underlying dynamics for user preference becomes a critical research problem. To tackle the above challenges, in this paper, we focus on continuous-time sequential recommendation and propose a principled graph ordinary differential equation framework named GDERec. Technically, GDERec is characterized by an autoregressive graph ordinary differential equation consisting of two components, which are parameterized by two tailored graph neural networks (GNNs) respectively to capture user preference from the perspective of hybrid dynamical systems. On the one hand, we introduce a novel ordinary differential equation based GNN to implicitly model the temporal evolution of the user-item interaction graph. On the other hand, an attention-based GNN is proposed to explicitly incorporate collaborative attention to interaction signals when the interaction graph evolves over time. The two customized GNNs are trained alternately in an autoregressive manner to track the evolution of the underlying system from irregular observations, and thus learn effective representations of users and items beneficial to the sequential recommendation. Extensive experiments on five benchmark datasets demonstrate the superiority of our model over various state-of-the-art recommendation methods

Due to the excellent computing efficiency, learning to hash has acquired broad popularity for Big Data retrieval. Although supervised hashing methods have achieved promising performance recently, they presume that all training samples are appropriately annotated. Unfortunately, label noise is ubiquitous owing to erroneous annotations in real-world applications, which could seriously deteriorate the retrieval performance due to imprecise supervised guidance and severe memorization of noisy data. Here we propose a comprehensive method DIOR to handle the difficulties of learning to hash with label noise. DIOR performs partitions from two complementary levels, namely sample level and parameter level. On the one hand, DIOR divides the dataset into a labeled set with clean samples and an unlabeled set with noisy samples using an ensemble of perturbed views. Then we train the network in a contrastive semi-supervised manner by reconstructing label embeddings for both reliable supervision of clean data and sufficient exploration of noisy data. On the other hand, inspired by recent pruning techniques, DIOR divides the parameters in the hashing network into crucial parameters and non-crucial parameters, and then optimizes them separately to reduce the overfitting of noisy data. Extensive experiments on four popular benchmark datasets demonstrate the effectiveness of DIOR.

Hashing aims to compress raw data into compact binary descriptors, which has drawn increasing interest for efficient large-scale image retrieval. Current deep hashing often employs evaluation protocols where usually query data and training data are from similar distributions. However, more realistic evaluations should take into account a broad spectrum of distribution shifts with varying degrees. Therefore, we study the problem of out-of-distribution generalization in image retrieval, which seeks to learn a retrieval model from a source domain and generalize to unseen target domains. However, this problem is challenging owing to data scarcity in target domains and the potential overfitting of domain-specific patterns. Here, we propose a novel hashing model namedLooking-into-gradients (LOG) for image retrieval under out-of-distribution shifts, which comprehensively explores gradients for both data generation and model optimization. Specifically, to overcome data deficiency in target domains, we formalize the worst-case problem to generate challenging virtue samples via adversarial gradient ascend. Besides, to further enhance model generalization capability, we not only identify non-crucial parameters with minor gradients and values and shrink them to zero, but also modify the inconsistent gradients across domains to prevent learning domain-specific patterns. Extensive experiments on various datasets demonstrate that LOG outperforms state-of-the-art methods by up to 8.54%.

Next Point-of-Interest (POI) recommendation is a critical task in location-based services that aim to provide personalized suggestions for the user’s next destination. Previous works on POI recommendation have laid focus on modeling the user’s spatial preference. However, existing works that leverage spatial information are only based on the aggregation of users’ previous visited positions, which discourages the model from recommending POIs in novel areas. This trait of position-based methods will harm the model’s performance in many situations. Additionally, incorporating sequential information into the user’s spatial preference remains a challenge. In this article, we propose Diff-POI : a Diffu sion-based model that samples the user’s spatial preference for the next POI recommendation. Inspired by the wide application of diffusion algorithm in sampling from distributions, Diff-POI encodes the user’s visiting sequence and spatial character with two tailor-designed graph encoding modules, followed by a diffusion-based sampling strategy to explore the user’s spatial visiting trends. We leverage the diffusion process and its reverse form to sample from the posterior distribution and optimized the corresponding score function. We design a joint training and inference framework to optimize and evaluate the proposed Diff-POI. Extensive experiments on four real-world POI recommendation datasets demonstrate the superiority of our Diff-POI over state-of-the-art baseline methods. Further ablation and parameter studies on Diff-POI reveal the functionality and effectiveness of the proposed diffusion-based sampling strategy for addressing the limitations of existing methods.

This paper studies the problem of traffic flow forecasting, which aims to predict future traffic conditions on the basis of road networks and traffic conditions in the past. The problem is typically solved by modeling complex spatio-temporal correlations in traffic data using spatio-temporal graph neural networks (GNNs). However, the performance of these methods is still far from satisfactory since GNNs usually have limited representation capacity when it comes to complex traffic networks. Graphs, by nature, fall short in capturing non-pairwise relations. Even worse, existing methods follow the paradigm of message passing that aggregates neighborhood information linearly, which fails to capture complicated spatio-temporal high-order interactions. To tackle these issues, in this paper, we propose a novel model named Dynamic Hypergraph Structure Learning (DyHSL) for traffic flow prediction. To learn non-pairwise relationships, our DyHSL extracts hypergraph structural information to model dynamics in the traffic networks, and updates each node representation by aggregating messages from its associated hyperedges. Additionally, to capture high-order spatio-temporal relations in the road network, we introduce an interactive graph convolution block, which further models the neighborhood interaction for each node. Finally, we integrate these two views into a holistic multi-scale correlation extraction module, which conducts temporal pooling with different scales to model different temporal patterns. Extensive experiments on four popular traffic benchmark datasets demonstrate the effectiveness of our proposed DyHSL compared with a broad range of competing baselines.

Multi-agent dynamical systems refer to scenarios where multiple units (aka agents) interact with each other and evolve collectively over time. For instance, people's health conditions are mutually influenced. Receiving vaccinations not only strengthens the long-term health status of one unit but also provides protection for those in their immediate surroundings. To make informed decisions in multi-agent dynamical systems, such as determining the optimal vaccine distribution plan, it is essential for decision-makers to estimate the continuous-time counterfactual outcomes. However, existing studies of causal inference over time rely on the assumption that units are mutually independent, which is not valid for multi-agent dynamical systems. In this paper, we aim to bridge this gap and study how to estimate counterfactual outcomes in multi-agent dynamical systems. Causal inference in a multi-agent dynamical system has unique challenges: 1) Confounders are time-varying and are present in both individual unit covariates and those of other units; 2) Units are affected by not only their own but also others' treatments; 3) The treatments are naturally dynamic, such as receiving vaccines and boosters in a seasonal manner. To this end, we model a multi-agent dynamical system as a graph and propose a novel model called CF-GODE (C ounterFactual Graph Ordinary Differential Equations). CF-GODE is a causal model that estimates continuous-time counterfactual outcomes in the presence of inter-dependencies between units. To facilitate continuous-time estimation, we propose Treatment-Induced GraphODE, a novel ordinary differential equation based on graph neural networks (GNNs), which can incorporate dynamical treatments as additional inputs to predict potential outcomes over time. To remove confounding bias, we propose two domain adversarial learning based objectives that learn balanced continuous representation trajectories, which are not predictive of treatments and interference. We further provide theoretical justification to prove their effectiveness. Experiments on two semi-synthetic datasets confirm that CF-GODE outperforms baselines on counterfactual estimation. We also provide extensive analyses to understand how our model works.

This paper studies unsupervised domain adaptive hashing, which aims to transfer a hashing model from a label-rich source domain to a label-scarce target domain. Current state-of-the-art approaches generally resolve the problem by integrating pseudo-labeling and domain adaptation techniques into deep hashing paradigms. Nevertheless, they usually suffer from serious class imbalance in pseudo-labels and suboptimal domain alignment caused by the neglection of the intrinsic structures of two domains. To address this issue, we propose a novel method named unbiaseD duAl hashiNg Contrastive lEarning (DANCE) for domain adaptive image retrieval. The core of our DANCE is to perform contrastive learning on hash codes from both instance level and prototype level. To begin, DANCE utilizes label information to guide instance-level hashing contrastive learning in the source domain. To generate unbiased and reliable pseudo-labels for semantic learning in the target domain, we uniformly select samples around each label embedding in the Hamming space. A momentum-update scheme is also utilized to smooth the optimization process. Additionally, we measure the semantic prototype representations in both source and target domains and incorporate them into a domain-aware prototype-level contrastive learning paradigm, which enhances domain alignment in the Hamming space while maximizing the model capacity. Experimental results on a number of well-known domain adaptive retrieval benchmarks validate the effectiveness of our proposed DANCE compared to a variety of competing baselines in different settings.

Nearest neighbor search aims at obtaining the samples in the database with the smallest distances from them to the queries, which is a basic task in a range of fields, including computer vision and data mining. Hashing is one of the most widely used methods for its computational and storage efficiency. With the development of deep learning, deep hashing methods show more advantages than traditional methods. In this survey, we detailedly investigate current deep hashing algorithms including deep supervised hashing and deep unsupervised hashing. Specifically, we categorize deep supervised hashing methods into pairwise methods, ranking-based methods, pointwise methods as well as quantization according to how measuring the similarities of the learned hash codes. Moreover, deep unsupervised hashing is categorized into similarity reconstruction-based methods, pseudo-label-based methods, and prediction-free self-supervised learning-based methods based on their semantic learning manners. We also introduce three related important topics including semi-supervised deep hashing, domain adaption deep hashing, and multi-modal deep hashing. Meanwhile, we present some commonly used public datasets and the scheme to measure the performance of deep hashing algorithms. Finally, we discuss some potential research directions in conclusion.

Graph classification is a fundamental problem with diverse applications in bioinformatics and chemistry. Due to the intricate procedures of manual annotations in graphical domains, there may be abundant noisy labels of graphs in practice, resulting in poor performance for existing supervised methods. Thus, it is necessary and urgent to study the problem of graph classification with label noise. However, this problem is challenging due to the overfitting of noisy data as well as complicated relational structures of graphs. To handle this problem, we present a simple but effective approach called cOupledMix forGraph Contrast (OMG), which combines coupled Mixup with graph contrastive learning in the feature space. On the one hand, to improve the model generalization, we take convex combination of sample pairs in the feature space for positive pair construction. On the other hand, to accomplish effective optimization, we offer challenging negatives by multiple sample Mixup with different emphasis. To further reduce the impact of noisy data, we develop a neighbour-aware noise removal strategy, which promotes the smoothness in the neighbourhood of samples following the principle of curriculum learning. Extensive experiments on a range of benchmark datasets demonstrate the superiority of our proposed OMG.

In this paper, we study semi-supervised graph classification, a fundamental problem in data mining and machine learning. The problem is typically solved by learning graph neural networks with pseudo-labeling or knowledge distillation to incorporate both labeled and unlabeled graphs. However, these methods usually either suffer from overconfident and biased pseudo-labels or suboptimal distillation caused by the insufficient use of unlabeled data. Inspired by the recent progress of contrastive learning and dual learning, we propose DualGraph, a principled framework to leverage unlabeled graphs more effectively for semi-supervised graph classification. DualGraph consists of a prediction module and a retrieval module to model graphs$G$and their labels$y$from opposite while complementary views (i.e., p(y | G) and p(G | y) respectively). The two modules are jointly trained via posterior regularization, which encourages their inter-module consistency on unlabeled graphs. Moreover, we improve model training for each module with a contrastive learning framework to encourage the intra-module consistency on unlabeled data. Experimental results on a range of publicly accessible datasets reveal the effectiveness of our DualGraph.

Hypergraph Convolutional Network (HCN) has be-come a proper choice for capturing high-order relationships. Existing HCN methods are tailored for static hypergraphs, which are unsuitable for the dynamic evolution in real-world scenarios. In this paper, we explore a dynamic HCN based on the attention mechanism (DyHCN) for time series prediction. It not only effectively exploits the spatial and temporal relationships in the dynamic hypergraph, but also continuously aggregates the temporal evolution cues of time-varying hypergraphs with the global and local embeddings. Specifically, these merits can be attributed to 1) dynamic hypergraph construction (DHC), which captures the feature of historical context content and provides a guideline for dynamic hypergraph construction; 2) spatio-temporal hypergraph convolution module (STHC), responsible for extracting the spatial and temporal relationships among nodes and hyperedges, and 3) collaborative prediction module (CP), for the overall time-varying hypergraphs embedding aggregation. Such modules endeavor to well learn feature embedding from nodes, hyperedges, and hypergraphs, which produces informative representations for downstream tasks. Experiments on three datasets including Tiingo, Stocktwits, and NYC-Taxi demonstrate that the proposed DyHCN achieves sound performance over existing cousins, and both STHC and CP modules play a key role in modeling the dynamic evolution property of hypergraphs.

Point-of-Interest (POI) recommendation, which benefits from the proliferation of GPS-enabled devices and location-based social networks (LBSNs), plays an increasingly important role in recommender systems. It aims to provide users with the convenience to discover their interested places to visit based on previous visits and current status. Most existing methods usually merely leverage recurrent neural networks (RNNs) to explore sequential influences for recommendation. Despite the effectiveness, these methods not only neglect topological geographical influences among POIs, but also fail to model high-order sequential substructures. To tackle the above issues, we propose a Kernel-Based Graph Neural Network (KBGNN) for next POI recommendation, which combines the characteristics of both geographical and sequential influences in a collaborative way. KBGNN consists of a geographical module and a sequential module. On the one hand, we construct a geographical graph and leverage a message passing neural network to capture the topological geographical influences. On the other hand, we explore high-order sequential substructures in the user-aware sequential graph using a graph kernel neural network to capture user preferences. Finally, a consistency learning framework is introduced to jointly incorporate geographical and sequential information extracted from two separate graphs. In this way, the two modules effectively exchange knowledge to mutually enhance each other. Extensive experiments conducted on two real-world LBSN datasets demonstrate the superior performance of our proposed method over the state-of-the-arts. Our codes are available at https://github.com/ ang6ang/KBGNN.

Rapid and accurate prediction of user preferences is the ultimate goal of today’s recommender systems. More and more researchers pay attention to multi-behavior recommender systems which utilize the auxiliary types of user-item interaction data, such as page view and add-to-cart to help estimate user preferences. Recently, graph-based methods were proposed to showcase an advanced capability in representation learning and capturing collaborative signals. However, we argue that these methods ignore the intrinsic difference between the two types of nodes in the bipartite graph and aggregate information from neighboring nodes with the same functions. Besides, these models do not fully explore the collaborative signals implied by the meta-path across different types of behavior, which causes a huge loss of the potential semantic information across behaviors. To address the above limitations, we present a unified graph model named SaGCN (short for Semantic-aware Graph Convolutional Networks). Specifically, we construct separate user-user and item-item graphs by meta-path, and apply separate aggregation and transformation functions to propagate user and item information. To perform better semantic propagation, we design a relation composition function and a semantic propagation architecture for heterogeneous collaborative filtering signals learning. Extensive experiments on two real-world datasets show that SaGCN outperforms a wide range of state-of-the-art methods in multi-behavior scenarios.