Multimodal Large Language Models (MLLMs) are susceptible to the implicit reasoning risk, wherein innocuous unimodal inputs synergistically assemble into risky multimodal data that produce harmful outputs. We attribute this vulnerability to the difficulty of MLLMs maintaining safety alignment through long-chain reasoning.To address this issue, we introduce Safe-Semantics-but-Unsafe-Interpretation (SSUI), the first dataset featuring interpretable reasoning paths tailored for such a cross-modal challenge.A novel training framework, Safety-aware Reasoning Path Optimization (SRPO), is also designed based on the SSUI dataset to align the MLLM's internal reasoning process with human safety values. Experimental results show that our SRPO-trained models achieve state-of-the-art results on key safety benchmarks, including the proposed Reasoning Path Benchmark (RSBench), significantly outperforming both open-source and top-tier commercial MLLMs.

Out-of-Distribution (OOD) detection, which seeks to identify samples deviating from the In-Distribution (ID) training distribution at test time, is crucial for building robust machine learning systems. While extensive efforts have been made for Euclidean data, OOD detection on graph-structured data remains relatively underexplored. On the one hand, the specific properties of a graph may be attributed to its substructures. On the other hand, acquiring labeled data for graph learning is typically time-consuming and labor-intensive. Toward this end, in this paper, we propose a novel kernel-enhanced graph substructure learning framework termed KEGOD for unsupervised graph OOD detection. Specifically, we introduce a learnable graph generator to construct the augmented graph view that preserves distinguishable structure information. Then, for both the input graph and augmented view, a graph neural network (GNN) branch and a graph kernel (GK) branch are incorporated to explore graph latent patterns. By performing multi-branch concordance learning on the extracted graph patterns, our KEGOD captures complementary ID structural semantics in both implicit and explicit manners, enabling reliable detection of OOD graphs through semantic inconsistency. Finally, we build a self-adaptive training mechanism to automatically control diverse sensitivities of the graph patterns. Experimental results on several public graph datasets reveal the superiority of our KEGOD. Our code is available at~ https://github.com/jamesyifan/KEGOD.

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.

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.

Test-time adaptation aims to adapt a well-trained model to potential distribution shifts at test time using only unlabeled test data, without access to the original training data. While previous efforts mainly focus on a single modality, test-time distribution shift in the multi-modal setting is more complex and calls for new solutions. This paper tackles the problem of multi-modal test-time adaptation by proposing a novel method named Attention Bootstrapping with Principal Entropy Minimization (ABPEM). We observe that test-time distribution shift causes misalignment across modalities, leading to a large gap between intra-modality discrepancies (measured by self-attention) and inter-modality discrepancies (measured by cross-attention). We name this the attention gap. This attention gap widens with more severe distribution shifts, hindering effective modality fusion. To mitigate this attention gap and encourage better modality fusion, we propose attention bootstrapping that promotes cross-attention with the guidance of self-attention. Moreover, to reduce the gradient noise in the commonly-used entropy minimization, we adopt principal entropy minimization, a refinement of entropy minimization that reduces gradient noise by focusing on the principal parts of entropy, excluding less reliable gradient information. Extensive experiments on the benchmarks validate the effectiveness of the proposed ABPEM in comparison with competing baselines.

Graph neural networks (GNNs) have gained superior performance in graph-based prediction tasks with a variety of applications such as social analysis and drug discovery. Despite the remarkable progress, their performance often degrades on test graphs with distribution shifts. Existing domain adaptation methods rely on unlabeled test graphs during optimization, limiting their applicability to graphs in the wild. Towards this end, this paper studies the problem of multi-domain generalization on graphs, which utilizes multiple source graphs to learn a GNN with high performance on unseen target graphs. We propose a new approach named Topological Adversarial Learning with Prototypical Mixup (TRACI) to solve the problem. The fundamental principle behind our TRACI is to produce virtual adversarial and mixed graph samples from a data-centric view. In particular, TRACI enhances GNN generalization by employing a gradient-ascent strategy that considers both label prediction entropy and graph topology to craft challenging adversarial samples. Additionally, it generates domain-agnostic node representations by characterizing class-graph pair prototypes through latent distributions and applying multi-sample prototypical Mixup for distribution alignment across graphs. We further provide theoretical analysis showing that TRACI reduces the model's excess risk. Extensive experiments on various benchmark datasets demonstrate that TRACI outperforms state-of-the-art baselines, validating its effectiveness.

Characterizing the ground state properties of quantum systems is fundamental to capturing their behavior but computationally challenging. Recent advances in AI have introduced novel approaches, with diverse machine learning (ML) and deep learning (DL) models proposed for this purpose. However, the necessity and specific role of DL models in these tasks remain unclear, as prior studies often employ varied or impractical quantum resources to construct datasets, resulting in unfair comparisons. To address this, we systematically benchmark DL models against traditional ML approaches across three families of Hamiltonian, scaling up to $127$ qubits in three crucial ground-state learning tasks while enforcing equivalent quantum resource usage. Our results reveal that ML models often achieve performance comparable to or even exceeding that of DL approaches across all tasks. Furthermore, a randomization test demonstrates that measurement input features have minimal impact on DL models' prediction performance. These findings challenge the necessity of current DL models in many quantum system learning scenarios and provide valuable insights into their effective utilization.

Test-time adaptation aims to adapt a well-trained model using test data only, without accessing training data. It is a crucial topic in machine learning, enabling a wide range of applications in the real world, especially when it comes to data privacy. While existing works on test-time adaptation primarily focus on Euclidean data, research on non-Euclidean graph data remains scarce. Prevalent graph neural network methods could encounter serious performance degradation in the face of test-time domain shifts. In this work, we propose a novel method named Adaptive Subgraph-based Selection and Regularized Prototype Supervision (ASSESS) for reliable test-time adaptation on graphs. Specifically, to achieve flexible selection of reliable test graphs, ASSESS adopts an adaptive selection strategy based on fine-grained individual-level subgraph mutual information. Moreover, to utilize the information from both training and test graphs, ASSESS constructs semantic prototypes from the well-trained model as prior knowledge from the unknown training graphs and optimizes the posterior given the unlabeled test graphs. We also provide a theoretical analysis of the proposed algorithm. Extensive experiments verify the effectiveness of ASSESS against various baselines.

Jinsheng Huang, Liang Chen, Taian Guo, Fu Zeng, Yusheng Zhao, Bohan Wu, Ye Yuan, Haozhe Zhao, Zhihui Guo, Yichi Zhang, Jingyang Yuan, Wei Ju, Luchen Liu, Tianyu Liu, Baobao Chang, Ming Zhang. Proceedings of the 2025 Conference of the Nations of the Americas Chapter of the Association for Computational Linguistics: Human Language Technologies (Volume 1: Long Papers). 2025.

Graph transfer learning, especially in unsupervised domain adaptation, aims to transfer knowledge from a label-abundant source graph to an unlabeled target graph. However, most existing approaches overlook the common issue of label imbalance in the source domain, typically assuming a balanced label distribution that rarely holds in practice. Moreover, they face challenges arising from biased knowledge in the source graph and substantial domain distribution shifts. To remedy the above challenges, we propose a dual-branch prototype-enhanced contrastive framework for class-imbalanced graph domain adaptation in this paper. Specifically, we introduce a dual-branch graph encoder to capture both local and global information, generating class-specific prototypes from a distilled anchor set. Then, a prototype-enhanced contrastive learning framework is introduced. On the one hand, we encourage class alignment between the two branches based on constructed prototypes to alleviate the bias introduced by class imbalance. On the other hand, we infer the pseudo-labels for the target domain and align sample pairs across domains that share similar semantics to reduce domain discrepancies. Experimental results show that our ImGDA outperforms the state-of-the-art methods across multiple datasets and settings. The code is available at: https://github.com/maxin88scu/ImGDA.

Large language models (LLMs) have been used in many zero-shot learning problems, with their strong generalization ability. Recently, adopting LLMs in text-attributed graphs (TAGs) has drawn increasing attention. However, the adoption of LLMs faces two major challenges: limited information on graph structure and unreliable responses. LLMs struggle with text attributes isolated from the graph topology. Worse still, they yield unreliable predictions due to both information insufficiency and the inherent weakness of LLMs (e.g., hallucination). Towards this end, this paper proposes a novel method named Dynamic Text Bundling Supervision (DENSE) that queries LLMs with bundles of texts to obtain bundle-level labels and uses these labels to supervise graph neural networks. Specifically, we sample a set of bundles, each containing a set of nodes with corresponding texts of close proximity. We then query LLMs with the bundled texts to obtain the label of each bundle. Subsequently, the bundle labels are used to supervise the optimization of graph neural networks, and the bundles are further refined to exclude noisy items. To justify our design, we also provide theoretical analysis of the proposed method. Extensive experiments across ten datasets validate the effectiveness of the proposed method.

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.

Unsupervised efficient domain adaptive retrieval aims to transfer knowledge from a labeled source domain to an unlabeled target domain, while maintaining low storage cost and high retrieval efficiency. However, existing methods typically fail to address potential noise in the target domain, and directly align high-level features across domains, thus resulting in suboptimal retrieval performance. To address these challenges, we propose a novel Cross-Domain Diffusion with Progressive Alignment method (COUPLE). This approach revisits unsupervised efficient domain adaptive retrieval from a graph diffusion perspective, simulating cross-domain adaptation dynamics to achieve a stable target domain adaptation process. First, we construct a cross-domain relationship graph and leverage noise-robust graph flow diffusion to simulate the transfer dynamics from the source domain to the target domain, identifying lower noise clusters. We then leverage the graph diffusion results for discriminative hash code learning, effectively learning from the target domain while reducing the negative impact of noise. Furthermore, we employ a hierarchical Mixup operation for progressive domain alignment, which is performed along the cross-domain random walk paths. Utilizing target domain discriminative hash learning and progressive domain alignment, COUPLE enables effective domain adaptive hash learning. Extensive experiments demonstrate COUPLE's effectiveness on competitive benchmarks.

This paper studies the problem of rigid dynamics modeling, which has a wide range of applications in robotics, graphics, and mechanical design. The problem is partly solved by graph neural network (GNN) simulators. However, these approaches cannot effectively handle the relationship between intrinsic continuity and instantaneous changes in rigid dynamics. Moreover, they usually neglect hierarchical structures across mesh nodes and objects in systems. In this paper, we propose a novel approach named Event-attend Graph ODE (EGODE) for effective rigid dynamics modeling. In particular, we describe the rigid system using both mesh node representations and object representations. To model continuous dynamics across hierarchical structures, we use a coupled graph ODE framework for the evolution of both types of representations over a long period. In addition, to capture instantaneous changes during the collision, we introduce an event module, which can effectively estimate the occurrence of the collision and update the states of both mesh node and object representations during evolution. Extensive experiments on a range of benchmark datasets validate the superiority of the proposed EGODE compared to various state-of-the-art baselines. The source code can be found at https://github.com/yuanjypku/EGODE.

Source-free domain adaptation is a crucial machine learning topic, as it contains numerous applications in the real world, particularly with respect to data privacy. Existing approaches predominantly focus on Euclidean data, such as images and videos, while the exploration of non-Euclidean graph data remains scarce. Recent graph neural network (GNN) approaches could suffer from serious performance decline due to domain shift and label scarcity in source-free adaptation scenarios. In this study, we propose a novel method named Graph Diffusion-based Alignment with Jigsaw (GALA) tailored for source-free graph domain adaptation. To achieve domain alignment, GALA employs a graph diffusion model to reconstruct source-style graphs from target data. Specifically, a score-based graph diffusion model is trained using source graphs to learn the generative source styles. Then, we introduce perturbations to target graphs via a stochastic differential equation instead of sampling from a prior, followed by the reverse process to reconstruct source-style graphs. We feed them into an off-the-shelf GNN and introduce class-specific thresholds with curriculum learning, which can generate accurate and unbiased pseudo-labels for target graphs. Moreover, we develop a simple yet effective graph mixing strategy named graph jigsaw to combine confident graphs and unconfident graphs, which can enhance generalization capabilities and robustness via consistency learning. Extensive experiments on benchmark datasets validate the effectiveness of GALA. The source code is available at https://github.com/luo-junyu/GALA.

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.

Node classification on graphs is a significant task with a wide range of applications, including social analysis and anomaly detection. Even though graph neural networks (GNNs) have produced promising results on this task, current techniques often presume that label information of nodes is accurate, which may not be the case in real-world applications. To tackle this issue, we investigate the problem of learning on graphs with label noise and develop a novel approach dubbed Consistent Graph Neural Network (CGNN) to solve it. Specifically, we employ graph contrastive learning as a regularization term, which promotes two views of augmented nodes to have consistent representations. Since this regularization term cannot utilize label information, it can enhance the robustness of node representations to label noise. Moreover, to detect noisy labels on the graph, we present a sample selection technique based on the homophily assumption, which identifies noisy nodes by measuring the consistency between the labels with their neighbors. Finally, we purify these confident noisy labels to permit efficient semantic graph learning. Extensive experiments on three well-known benchmark datasets demonstrate the superiority of our CGNN over competing approaches.

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.

Vision-language navigation is the task of directing an embodied agent to navigate in 3D scenes with natural language instructions. For the agent, inferring the long-term navigation target from visual-linguistic clues is crucial for reliable path planning, which, however, has rarely been studied before in literature. In this article, we propose a Target-Driven Structured Transformer Planner (TD-STP) for long-horizon goal-guided and room layout-aware navigation. Specifically, we devise an Imaginary Scene Tokenization mechanism for explicit estimation of the long-term target (even located in unexplored environments). In addition, we design a Structured Transformer Planner which elegantly incorporates the explored room layout into a neural attention architecture for structured and global planning. Experimental results demonstrate that our TD-STP substantially improves previous best methods' success rate by 2% and 5% on the test set of R2R and REVERIE benchmarks, respectively. Our code is available at https://github.com/YushengZhao/TD-STP.

Recently proposed fine-grained 3D visual grounding is an essential and challenging task, whose goal is to identify the 3D object referred by a natural language sentence from other distractive objects of the same category. Existing works usually adopt dynamic graph networks to indirectly model the intra/inter-modal interactions, making the model difficult to distinguish the referred object from distractors due to the monolithic representations of visual and linguistic contents. In this work, we exploit Transformer for its natural suitability on permutation-invariant 3D point clouds data and propose a TransRefer3D network to extract entity-and-relation aware multimodal context among objects for more discriminative feature learning. Concretely, we devise an Entity-aware Attention (EA) module and a Relation-aware Attention (RA) module to conduct fine-grained cross-modal feature matching. Facilitated by co-attention operation, our EA module matches visual entity features with linguistic entity features while RA module matches pair-wise visual relation features with linguistic relation features, respectively. We further integrate EA and RA modules into an Entity-and-Relation aware Contextual Block (ERCB) and stack several ERCBs to form our TransRefer3D for hierarchical multimodal context modeling. Extensive experiments on both Nr3D and Sr3D datasets demonstrate that our proposed model significantly outperforms existing approaches by up to 10.6% and claims the new state-of-the-art performance. To the best of our knowledge, this is the first work investigating Transformer architecture for fine-grained 3D visual grounding task.