Daily Papers

Dialog is an effective way to exchange information, but subtle details and nuances are extremely important. While significant progress has paved a path to address visual dialog with algorithms, details and nuances remain a challenge. Attention mechanisms have demonstrated compelling results to extract details in visual question answering and also provide a convincing framework for visual dialog due to their interpretability and effectiveness. However, the many data utilities that accompany visual dialog challenge existing attention techniques. We address this issue and develop a general attention mechanism for visual dialog which operates on any number of data utilities. To this end, we design a factor graph based attention mechanism which combines any number of utility representations. We illustrate the applicability of the proposed approach on the challenging and recently introduced VisDial datasets, outperforming recent state-of-the-art methods by 1.1% for VisDial0.9 and by 2% for VisDial1.0 on MRR. Our ensemble model improved the MRR score on VisDial1.0 by more than 6%.

Instance selection (IS) is important in machine learning for reducing dataset size while keeping key characteristics. Current IS methods often struggle with capturing complex relationships in high-dimensional spaces and scale with large datasets. This paper introduces a graph attention-based instance selection (GAIS) method that uses attention mechanisms to identify informative instances through their structural relationships in graph representations. We present two approaches for scalable graph construction: a distance-based mini-batch sampling technique that reduces computation through strategic batch processing, and a hierarchical hashing approach that allows for efficient similarity computation through random projections. The mini-batch approach keeps class distributions through stratified sampling, while the hierarchical hashing method captures relationships at multiple granularities through single-level, multi-level, and multi-view variants. Experiments across 39 datasets show that GAIS achieves reduction rates above 96\% while maintaining or improving model performance relative to state-of-the-art IS methods. The findings shows that the distance-based mini-batch approach offers an optimal balance of efficiency and effectiveness for large-scale datasets, while multi-view variants provide superior performance for complex, high-dimensional data, demonstrating that attention-based importance scoring can effectively identify instances crucial for maintaining decision boundaries without requiring exhaustive pairwise comparisons.

Interpretable graph learning is in need as many scientific applications depend on learning models to collect insights from graph-structured data. Previous works mostly focused on using post-hoc approaches to interpret pre-trained models (graph neural networks in particular). They argue against inherently interpretable models because the good interpretability of these models is often at the cost of their prediction accuracy. However, those post-hoc methods often fail to provide stable interpretation and may extract features that are spuriously correlated with the task. In this work, we address these issues by proposing Graph Stochastic Attention (GSAT). Derived from the information bottleneck principle, GSAT injects stochasticity to the attention weights to block the information from task-irrelevant graph components while learning stochasticity-reduced attention to select task-relevant subgraphs for interpretation. The selected subgraphs provably do not contain patterns that are spuriously correlated with the task under some assumptions. Extensive experiments on eight datasets show that GSAT outperforms the state-of-the-art methods by up to 20%uparrow in interpretation AUC and 5%uparrow in prediction accuracy. Our code is available at https://github.com/Graph-COM/GSAT.

To provide more accurate, diverse, and explainable recommendation, it is compulsory to go beyond modeling user-item interactions and take side information into account. Traditional methods like factorization machine (FM) cast it as a supervised learning problem, which assumes each interaction as an independent instance with side information encoded. Due to the overlook of the relations among instances or items (e.g., the director of a movie is also an actor of another movie), these methods are insufficient to distill the collaborative signal from the collective behaviors of users. In this work, we investigate the utility of knowledge graph (KG), which breaks down the independent interaction assumption by linking items with their attributes. We argue that in such a hybrid structure of KG and user-item graph, high-order relations --- which connect two items with one or multiple linked attributes --- are an essential factor for successful recommendation. We propose a new method named Knowledge Graph Attention Network (KGAT) which explicitly models the high-order connectivities in KG in an end-to-end fashion. It recursively propagates the embeddings from a node's neighbors (which can be users, items, or attributes) to refine the node's embedding, and employs an attention mechanism to discriminate the importance of the neighbors. Our KGAT is conceptually advantageous to existing KG-based recommendation methods, which either exploit high-order relations by extracting paths or implicitly modeling them with regularization. Empirical results on three public benchmarks show that KGAT significantly outperforms state-of-the-art methods like Neural FM and RippleNet. Further studies verify the efficacy of embedding propagation for high-order relation modeling and the interpretability benefits brought by the attention mechanism.

Accurate prediction of traffic accident severity is critical for improving road safety, optimizing emergency response strategies, and informing the design of safer transportation infrastructure. However, existing approaches often struggle to effectively model the intricate interdependencies among spatial, temporal, and contextual variables that govern accident outcomes. In this study, we introduce STARN-GAT, a Multi-Modal Spatio-Temporal Graph Attention Network, which leverages adaptive graph construction and modality-aware attention mechanisms to capture these complex relationships. Unlike conventional methods, STARN-GAT integrates road network topology, temporal traffic patterns, and environmental context within a unified attention-based framework. The model is evaluated on the Fatality Analysis Reporting System (FARS) dataset, achieving a Macro F1-score of 85 percent, ROC-AUC of 0.91, and recall of 81 percent for severe incidents. To ensure generalizability within the South Asian context, STARN-GAT is further validated on the ARI-BUET traffic accident dataset, where it attains a Macro F1-score of 0.84, recall of 0.78, and ROC-AUC of 0.89. These results demonstrate the model's effectiveness in identifying high-risk cases and its potential for deployment in real-time, safety-critical traffic management systems. Furthermore, the attention-based architecture enhances interpretability, offering insights into contributing factors and supporting trust in AI-assisted decision-making. Overall, STARN-GAT bridges the gap between advanced graph neural network techniques and practical applications in road safety analytics.

Climate-vulnerable road networks require a paradigm shift from reactive, fix-on-failure repairs to predictive, decision-ready maintenance. This paper introduces ST-ResGAT, a novel Spatio-Temporal Residual Graph Attention Network that fuses residual graph-attention encoding with GRU temporal aggregation to forecast pavement deterioration. Engineered for resource-constrained deployment, the framework translates continuous Pavement Condition Index (PCI) forecasts directly into the American Society for Testing and Materials (ASTM)-compliant maintenance priorities. Using a real-world inspection dataset of 750 segments in Sylhet, Bangladesh (2021-2024), ST-ResGAT significantly outperforms traditional non-spatial machine learning baselines, achieving exceptional predictive fidelity (R2 = 0.93, RMSE = 2.72). Crucially, ablation testing confirmed the mathematical necessity of modeling topological neighbor effects, proving that structural decay acts as a spatial contagion. Uniquely, we integrate GNNExplainer to unbox the model, demonstrating that its learned priorities align perfectly with established physical engineering theory. Furthermore, we quantify classification safety: achieving 85.5% exact ASTM class agreement and 100% adjacent-class containment, ensuring bounded, engineer-safe predictions. To connect model outputs to policy, we generate localized longitudinal maintenance profiles, perform climate stress-testing, and derive Pareto sustainability frontiers. ST-ResGAT therefore offers a practical, explainable, and sustainable blueprint for intelligent infrastructure management in high-risk, low-resource geological settings.

Graph transformers are a recent advancement in machine learning, offering a new class of neural network models for graph-structured data. The synergy between transformers and graph learning demonstrates strong performance and versatility across various graph-related tasks. This survey provides an in-depth review of recent progress and challenges in graph transformer research. We begin with foundational concepts of graphs and transformers. We then explore design perspectives of graph transformers, focusing on how they integrate graph inductive biases and graph attention mechanisms into the transformer architecture. Furthermore, we propose a taxonomy classifying graph transformers based on depth, scalability, and pre-training strategies, summarizing key principles for effective development of graph transformer models. Beyond technical analysis, we discuss the applications of graph transformer models for node-level, edge-level, and graph-level tasks, exploring their potential in other application scenarios as well. Finally, we identify remaining challenges in the field, such as scalability and efficiency, generalization and robustness, interpretability and explainability, dynamic and complex graphs, as well as data quality and diversity, charting future directions for graph transformer research.

Multi-Agent Reinforcement Learning (MARL) has emerged as a pivotal paradigm for complex decision-making in autonomous systems and air combat. While MARL has demonstrated significant potential in air combat, achieving sophisticated tactical coordination remains a non-trivial challenge. This difficulty is largely attributed to two primary limitations: (1) the absence of structured relational modeling hinders agents from capturing complex, time-varying interactions among battlefield entities; and (2) conventional flat architectures often lack the capability to explicitly model tactical roles, leading to ambiguous task allocation in highly dynamic environments. To address these challenges, we propose Hierarchical Dynamic Role-Graph Multi-Agent Proximal Policy Optimization (DRG-MAPPO), a novel MARL framework that integrates graph-based relational modeling with dynamic role assignment. Specifically, DRG-MAPPO constructs a graph-based representation of battlefield interactions and leverages graph attention mechanisms to extract critical relational features among allies, enemies, and threats. Subsequently, a high-level policy employs a dynamic role assignment mechanism to determine tactical responsibilities (e.g., ``leader'' and ``supporter''). Conditioned on these roles and encoded graph-relational features, a low-level policy executes discrete maneuver actions, facilitating the joint optimization of tactical strategy and collaborative execution. Furthermore, a target-priority auxiliary task is designed to foster the emergence of behaviors such as focus-fire. Experimental results demonstrate that DRG-MAPPO achieves a state-of-the-art win rate of 87%, suggesting that our framework effectively balances relational modeling, interpretability, and optimization stability for cooperative air combat.

Despite substantial progress in 3D human pose estimation from a single-view image, prior works rarely explore global and local correlations, leading to insufficient learning of human skeleton representations. To address this issue, we propose a novel Interweaved Graph and Attention Network (IGANet) that allows bidirectional communications between graph convolutional networks (GCNs) and attentions. Specifically, we introduce an IGA module, where attentions are provided with local information from GCNs and GCNs are injected with global information from attentions. Additionally, we design a simple yet effective U-shaped multi-layer perceptron (uMLP), which can capture multi-granularity information for body joints. Extensive experiments on two popular benchmark datasets (i.e. Human3.6M and MPI-INF-3DHP) are conducted to evaluate our proposed method.The results show that IGANet achieves state-of-the-art performance on both datasets. Code is available at https://github.com/xiu-cs/IGANet.

Recommender systems are essential components of modern online platforms which presents personalized content in various domain. The traditional collaborative filtering methods depends on static user-item interaction graphs and a limited subset of similarity measures which fail to capture the changing nature of preferences of an individual. Recent graph neural network (GNN) based approaches focus on user-item bipartite graphs which do not use explicit user-user relational modelling and dynamic graph evolution during training. To address these limitations, this paper proposes a Dynamic Graph SimilarityAware Attention Graph Neural Network (DG-SA-GNN) framework that integrates dynamic user similarity graph construction with multi-similarity propagation and attention-based aggregation. The proposed architecture constructs four parallel user similarity graphs using Cosine, Jaccard, Discounted Pearson Correlation Coefficient (Discount PCC), and IPIJ similarity functions, each processed by a dedicated UserGNN module. A Graph Transformer fuses the four graph views, and a CrossAttention module refines user embeddings through interaction with item embeddings. Crucially, the graphs are reconstructed at scheduled epochs during training, enabling the model to adapt to the learned embedding space constituting the dynamic graph component. Mini-batch training with hard negative sampling improves scalability and convergence. Experiments on the MovieLens100K benchmark demonstrate that DG-SA-GNN achieves a Recall@20 of 0.162 and NDCG@20 of 0.065 which is better than the LightGCN baseline in recall. The results validate that dynamic multi-similarity graph construction coupled with attention-based fusion which produce recommendation performance

Modern large language models (LLMs) are inherently auto-regressive, requiring input to be serialized into flat sequences regardless of their structural dependencies. This serialization hinders the model's ability to leverage structural inductive biases, especially in tasks such as retrieval-augmented generation (RAG) and reasoning on data with native graph structures, where inter-segment dependencies are crucial. We introduce Graph-KV with the potential to overcome this limitation. Graph-KV leverages the KV-cache of text segments as condensed representations and governs their interaction through structural inductive biases. In this framework, 'target' segments selectively attend only to the KV-caches of their designated 'source' segments, rather than all preceding segments in a serialized sequence. This approach induces a graph-structured block mask, sparsifying attention and enabling a message-passing-like step within the LLM. Furthermore, strategically allocated positional encodings for source and target segments reduce positional bias and context window consumption. We evaluate Graph-KV across three scenarios: (1) seven RAG benchmarks spanning direct inference, multi-hop reasoning, and long-document understanding; (2) Arxiv-QA, a novel academic paper QA task with full-text scientific papers structured as citation ego-graphs; and (3) paper topic classification within a citation network. By effectively reducing positional bias and harnessing structural inductive biases, Graph-KV substantially outperforms baselines, including standard costly sequential encoding, across various settings. Code and the Graph-KV data are publicly available.

We study the problem of robot navigation in dense and interactive crowds with environmental constraints such as corridors and furniture. Previous methods fail to consider all types of interactions among agents and obstacles, leading to unsafe and inefficient robot paths. In this article, we leverage a graph-based representation of crowded and constrained scenarios and propose a structured framework to learn robot navigation policies with deep reinforcement learning. We first split the representations of different components in the environment and propose a heterogeneous spatio-temporal (st) graph to model distinct interactions among humans, robots, and obstacles. Based on the heterogeneous st-graph, we propose HEIGHT, a novel navigation policy network architecture with different components to capture heterogeneous interactions among entities through space and time. HEIGHT utilizes attention mechanisms to prioritize important interactions and a recurrent network to track changes in the dynamic scene over time, encouraging the robot to avoid collisions adaptively. Through extensive simulation and real-world experiments, we demonstrate that HEIGHT outperforms state-of-the-art baselines in terms of success and efficiency in challenging navigation scenarios. Furthermore, we demonstrate that our pipeline achieves better zero-shot generalization capability than previous works when the densities of humans and obstacles change. More videos are available at https://sites.google.com/view/crowdnav-height/home.

In numerous artificial intelligence applications, the collaborative efforts of multiple intelligent agents are imperative for the successful attainment of target objectives. To enhance coordination among these agents, a distributed communication framework is often employed. However, indiscriminate information sharing among all agents can be resource-intensive, and the adoption of manually pre-defined communication architectures imposes constraints on inter-agent communication, thus limiting the potential for effective collaboration. Moreover, the communication framework often remains static during inference, which may result in sustained high resource consumption, as in most cases, only key decisions necessitate information sharing among agents. In this study, we introduce a novel approach wherein we conceptualize the communication architecture among agents as a learnable graph. We formulate this problem as the task of determining the communication graph while enabling the architecture parameters to update normally, thus necessitating a bi-level optimization process. Utilizing continuous relaxation of the graph representation and incorporating attention units, our proposed approach, CommFormer, efficiently optimizes the communication graph and concurrently refines architectural parameters through gradient descent in an end-to-end manner. Additionally, we introduce a temporal gating mechanism for each agent, enabling dynamic decisions on whether to receive shared information at a given time, based on current observations, thus improving decision-making efficiency. Extensive experiments on a variety of cooperative tasks substantiate the robustness of our model across diverse cooperative scenarios, where agents are able to develop more coordinated and sophisticated strategies regardless of changes in the number of agents.

Emergency Medical Services (EMS) responders often operate under time-sensitive conditions, facing cognitive overload and inherent risks, requiring essential skills in critical thinking and rapid decision-making. This paper presents CognitiveEMS, an end-to-end wearable cognitive assistant system that can act as a collaborative virtual partner engaging in the real-time acquisition and analysis of multimodal data from an emergency scene and interacting with EMS responders through Augmented Reality (AR) smart glasses. CognitiveEMS processes the continuous streams of data in real-time and leverages edge computing to provide assistance in EMS protocol selection and intervention recognition. We address key technical challenges in real-time cognitive assistance by introducing three novel components: (i) a Speech Recognition model that is fine-tuned for real-world medical emergency conversations using simulated EMS audio recordings, augmented with synthetic data generated by large language models (LLMs); (ii) an EMS Protocol Prediction model that combines state-of-the-art (SOTA) tiny language models with EMS domain knowledge using graph-based attention mechanisms; (iii) an EMS Action Recognition module which leverages multimodal audio and video data and protocol predictions to infer the intervention/treatment actions taken by the responders at the incident scene. Our results show that for speech recognition we achieve superior performance compared to SOTA (WER of 0.290 vs. 0.618) on conversational data. Our protocol prediction component also significantly outperforms SOTA (top-3 accuracy of 0.800 vs. 0.200) and the action recognition achieves an accuracy of 0.727, while maintaining an end-to-end latency of 3.78s for protocol prediction on the edge and 0.31s on the server.

Attention mechanisms are critical to the success of large language models (LLMs), driving significant advancements in multiple fields. However, for graph-structured data, which requires emphasis on topological connections, they fall short compared to message-passing mechanisms on fixed links, such as those employed by Graph Neural Networks (GNNs). This raises a question: ``Does attention fail for graphs in natural language settings?'' Motivated by these observations, we embarked on an empirical study from the perspective of attention mechanisms to explore how LLMs process graph-structured data. The goal is to gain deeper insights into the attention behavior of LLMs over graph structures. We uncovered unique phenomena regarding how LLMs apply attention to graph-structured data and analyzed these findings to improve the modeling of such data by LLMs. The primary findings of our research are: 1) While LLMs can recognize graph data and capture text-node interactions, they struggle to model inter-node relationships within graph structures due to inherent architectural constraints. 2) The attention distribution of LLMs across graph nodes does not align with ideal structural patterns, indicating a failure to adapt to graph topology nuances. 3) Neither fully connected attention nor fixed connectivity is optimal; each has specific limitations in its application scenarios. Instead, intermediate-state attention windows improve LLM training performance and seamlessly transition to fully connected windows during inference. Source code: https://github.com/millioniron/LLM_exploration{LLM4Exploration}

We present an approach to modifying Transformer architectures by integrating graph-aware relational reasoning into the attention mechanism, merging concepts from graph neural networks and language modeling. Building on the inherent connection between attention and graph theory, we reformulate the Transformer's attention mechanism as a graph operation and propose Graph-Aware Isomorphic Attention. This method leverages advanced graph modeling strategies, including Graph Isomorphism Networks (GIN) and Principal Neighborhood Aggregation (PNA), to enrich the representation of relational structures. Our approach captures complex dependencies and generalizes across tasks, as evidenced by a reduced generalization gap and improved learning performance. Additionally, we expand the concept of graph-aware attention to introduce Sparse GIN-Attention, a fine-tuning approach that employs sparse GINs. By interpreting attention matrices as sparse adjacency graphs, this technique enhances the adaptability of pre-trained foundational models with minimal computational overhead, endowing them with graph-aware capabilities. Sparse GIN-Attention fine-tuning achieves improved training dynamics and better generalization compared to alternative methods like low-rank adaption (LoRA). We discuss latent graph-like structures within traditional attention mechanisms, offering a new lens through which Transformers can be understood. By evolving Transformers as hierarchical GIN models for relational reasoning. This perspective suggests profound implications for foundational model development, enabling the design of architectures that dynamically adapt to both local and global dependencies. Applications in bioinformatics, materials science, language modeling, and beyond could benefit from this synthesis of relational and sequential data modeling, setting the stage for interpretable and generalizable modeling strategies.

The dominant graph neural networks (GNNs) over-rely on the graph links, several serious performance problems with which have been witnessed already, e.g., suspended animation problem and over-smoothing problem. What's more, the inherently inter-connected nature precludes parallelization within the graph, which becomes critical for large-sized graph, as memory constraints limit batching across the nodes. In this paper, we will introduce a new graph neural network, namely GRAPH-BERT (Graph based BERT), solely based on the attention mechanism without any graph convolution or aggregation operators. Instead of feeding GRAPH-BERT with the complete large input graph, we propose to train GRAPH-BERT with sampled linkless subgraphs within their local contexts. GRAPH-BERT can be learned effectively in a standalone mode. Meanwhile, a pre-trained GRAPH-BERT can also be transferred to other application tasks directly or with necessary fine-tuning if any supervised label information or certain application oriented objective is available. We have tested the effectiveness of GRAPH-BERT on several graph benchmark datasets. Based the pre-trained GRAPH-BERT with the node attribute reconstruction and structure recovery tasks, we further fine-tune GRAPH-BERT on node classification and graph clustering tasks specifically. The experimental results have demonstrated that GRAPH-BERT can out-perform the existing GNNs in both the learning effectiveness and efficiency.

Graph attention networks (GATs) provide one of the best frameworks for learning node representations in relational data; but, existing variants such as Graph Attention Network (GAT) mainly operate on static graphs and rely on implicit temporal aggregation when applied to sequential data. In this paper, we introduce Electroencephalography-temporal Graph Attention Network (EEG-tGAT), a temporally augmented formulation of GATv2 that is tailored for affordance classification from interaction sequences. The proposed model incorporates temporal attention to modulate the contribution of different time segments and temporal dropout to regularize learning across temporally correlated observations. The design reflects the assumption that temporal dimensions in affordance data are not semantically uniform and that discriminative information may be unevenly distributed across time. Experimental results on affordance datasets show that EEG-tGAT achieves improved classification performance compared to GATv2. The observed gains helps to conclude that explicitly encoding temporal importance and enforcing temporal robustness introduce inductive biases that are much better aligned with the structure of affordance-driven interaction data. These findings show us that modest architectural changes to graph attention models can help one obtain consistent benefits when temporal relationships play a nontrivial role in the task.

In community-based question answering (CQA) platforms, automatic answer ranking for a given question is critical for finding potentially popular answers in early times. The mainstream approaches learn to generate answer ranking scores based on the matching degree between question and answer representations as well as the influence of respondents. However, they encounter two main limitations: (1) Correlations between answers in the same question are often overlooked. (2) Question and respondent representations are built independently of specific answers before affecting answer representations. To address the limitations, we devise a novel graph-based tri-attention network, namely GTAN, which has two innovations. First, GTAN proposes to construct a graph for each question and learn answer correlations from each graph through graph neural networks (GNNs). Second, based on the representations learned from GNNs, an alternating tri-attention method is developed to alternatively build target-aware respondent representations, answer-specific question representations, and context-aware answer representations by attention computation. GTAN finally integrates the above representations to generate answer ranking scores. Experiments on three real-world CQA datasets demonstrate GTAN significantly outperforms state-of-the-art answer ranking methods, validating the rationality of the network architecture.

The integration of multi-omics single-cell data remains challenging due to high-dimensionality and complex inter-modality relationships. To address this, we introduce MoRE-GNN (Multi-omics Relational Edge Graph Neural Network), a heterogeneous graph autoencoder that combines graph convolution and attention mechanisms to dynamically construct relational graphs directly from data. Evaluations on six publicly available datasets demonstrate that MoRE-GNN captures biologically meaningful relationships and outperforms existing methods, particularly in settings with strong inter-modality correlations. Furthermore, the learned representations allow for accurate downstream cross-modal predictions. While performance may vary with dataset complexity, MoRE-GNN offers an adaptive, scalable and interpretable framework for advancing multi-omics integration.

We report a flexible multi-modal mechanics language model, MeLM, applied to solve various nonlinear forward and inverse problems, that can deal with a set of instructions, numbers and microstructure data. The framework is applied to various examples including bio-inspired hierarchical honeycomb design, carbon nanotube mechanics, and protein unfolding. In spite of the flexible nature of the model-which allows us to easily incorporate diverse materials, scales, and mechanical features-it performs well across disparate forward and inverse tasks. Based on an autoregressive attention-model, MeLM effectively represents a large multi-particle system consisting of hundreds of millions of neurons, where the interaction potentials are discovered through graph-forming self-attention mechanisms that are then used to identify relationships from emergent structures, while taking advantage of synergies discovered in the training data. We show that the model can solve complex degenerate mechanics design problems and determine novel material architectures across a range of hierarchical levels, providing an avenue for materials discovery and analysis. Looking beyond the demonstrations reported in this paper, we discuss other opportunities in applied mechanics and general considerations about the use of large language models in modeling, design, and analysis that can span a broad spectrum of material properties from mechanical, thermal, optical, to electronic.

Text-guided image editing aims to modify specific regions of an image according to natural language instructions while maintaining the general structure and the background fidelity. Existing methods utilize masks derived from cross-attention maps generated from diffusion models to identify the target regions for modification. However, since cross-attention mechanisms focus on semantic relevance, they struggle to maintain the image integrity. As a result, these methods often lack spatial consistency, leading to editing artifacts and distortions. In this work, we address these limitations and introduce LOCATEdit, which enhances cross-attention maps through a graph-based approach utilizing self-attention-derived patch relationships to maintain smooth, coherent attention across image regions, ensuring that alterations are limited to the designated items while retaining the surrounding structure. \method consistently and substantially outperforms existing baselines on PIE-Bench, demonstrating its state-of-the-art performance and effectiveness on various editing tasks. Code can be found on https://github.com/LOCATEdit/LOCATEdit/

While Graph Neural Networks have gained popularity in multiple domains, graph-structured input remains a major challenge due to (a) over-smoothing, (b) noisy neighbours (heterophily), and (c) the suspended animation problem. To address all these problems simultaneously, we propose a novel graph neural network FDGATII, inspired by attention mechanism's ability to focus on selective information supplemented with two feature preserving mechanisms. FDGATII combines Initial Residuals and Identity Mapping with the more expressive dynamic self-attention to handle noise prevalent from the neighbourhoods in heterophilic data sets. By using sparse dynamic attention, FDGATII is inherently parallelizable in design, whist efficient in operation; thus theoretically able to scale to arbitrary graphs with ease. Our approach has been extensively evaluated on 7 datasets. We show that FDGATII outperforms GAT and GCN based benchmarks in accuracy and performance on fully supervised tasks, obtaining state-of-the-art results on Chameleon and Cornell datasets with zero domain-specific graph pre-processing, and demonstrate its versatility and fairness.

The Controller Area Network (CAN) protocol is widely adopted for in-vehicle communication but lacks inherent security mechanisms, making it vulnerable to cyberattacks. This paper introduces KD-GAT, an intrusion detection framework that combines Graph Attention Networks (GATs) with knowledge distillation (KD) to enhance detection accuracy while reducing computational complexity. In our approach, CAN traffic is represented as graphs using a sliding window to capture temporal and relational patterns. A multi-layer GAT with jumping knowledge aggregation acting as the teacher model, while a compact student GAT--only 6.32% the size of the teacher--is trained via a two-phase process involving supervised pretraining and knowledge distillation with both soft and hard label supervision. Experiments on three benchmark datasets--Car-Hacking, Car-Survival, and can-train-and-test demonstrate that both teacher and student models achieve strong results, with the student model attaining 99.97% and 99.31% accuracy on Car-Hacking and Car-Survival, respectively. However, significant class imbalance in can-train-and-test has led to reduced performance for both models on this dataset. Addressing this imbalance remains an important direction for future work.

Scene Graph Generation (SGG) is a task that encodes visual relationships between objects in images as graph structures. SGG shows significant promise as a foundational component for downstream tasks, such as reasoning for embodied agents. To enable real-time applications, SGG must address the trade-off between performance and inference speed. However, current methods tend to focus on one of the following: (1) improving relation prediction accuracy, (2) enhancing object detection accuracy, or (3) reducing latency, without aiming to balance all three objectives simultaneously. To address this limitation, we build on the powerful Real-time Efficiency and Accuracy Compromise for Tradeoffs in Scene Graph Generation (REACT) architecture and propose REACT++, a new state-of-the-art model for real-time SGG. By leveraging efficient feature extraction and subject-to-object cross-attention within the prototype space, REACT++ balances latency and representational power. REACT++ achieves the highest inference speed among existing SGG models, improving relation prediction accuracy without sacrificing object detection performance. Compared to the previous REACT version, REACT++ is 20% faster with a gain of 10% in relation prediction accuracy on average. The code is available at https://github.com/Maelic/SGG-Benchmark.

Artefacts that differentiate spoofed from bona-fide utterances can reside in spectral or temporal domains. Their reliable detection usually depends upon computationally demanding ensemble systems where each subsystem is tuned to some specific artefacts. We seek to develop an efficient, single system that can detect a broad range of different spoofing attacks without score-level ensembles. We propose a novel heterogeneous stacking graph attention layer which models artefacts spanning heterogeneous temporal and spectral domains with a heterogeneous attention mechanism and a stack node. With a new max graph operation that involves a competitive mechanism and an extended readout scheme, our approach, named AASIST, outperforms the current state-of-the-art by 20% relative. Even a lightweight variant, AASIST-L, with only 85K parameters, outperforms all competing systems.

Attention mechanisms have been widely used to capture long-range dependencies among nodes in Graph Transformers. Bottlenecked by the quadratic computational cost, attention mechanisms fail to scale in large graphs. Recent improvements in computational efficiency are mainly achieved by attention sparsification with random or heuristic-based graph subsampling, which falls short in data-dependent context reasoning. State space models (SSMs), such as Mamba, have gained prominence for their effectiveness and efficiency in modeling long-range dependencies in sequential data. However, adapting SSMs to non-sequential graph data presents a notable challenge. In this work, we introduce Graph-Mamba, the first attempt to enhance long-range context modeling in graph networks by integrating a Mamba block with the input-dependent node selection mechanism. Specifically, we formulate graph-centric node prioritization and permutation strategies to enhance context-aware reasoning, leading to a substantial improvement in predictive performance. Extensive experiments on ten benchmark datasets demonstrate that Graph-Mamba outperforms state-of-the-art methods in long-range graph prediction tasks, with a fraction of the computational cost in both FLOPs and GPU memory consumption. The code and models are publicly available at https://github.com/bowang-lab/Graph-Mamba.

Multivariate time series is prevalent in many scientific and industrial domains. Modeling multivariate signals is challenging due to their long-range temporal dependencies and intricate interactions--both direct and indirect. To confront these complexities, we introduce a method of representing multivariate signals as nodes in a graph with edges indicating interdependency between them. Specifically, we leverage graph neural networks (GNN) and attention mechanisms to efficiently learn the underlying relationships within the time series data. Moreover, we suggest employing hierarchical signal decompositions running over the graphs to capture multiple spatial dependencies. The effectiveness of our proposed model is evaluated across various real-world benchmark datasets designed for long-term forecasting tasks. The results consistently showcase the superiority of our model, achieving an average 23\% reduction in mean squared error (MSE) compared to existing models.

Cross-domain alignment between two sets of entities (e.g., objects in an image, words in a sentence) is fundamental to both computer vision and natural language processing. Existing methods mainly focus on designing advanced attention mechanisms to simulate soft alignment, with no training signals to explicitly encourage alignment. The learned attention matrices are also dense and lacks interpretability. We propose Graph Optimal Transport (GOT), a principled framework that germinates from recent advances in Optimal Transport (OT). In GOT, cross-domain alignment is formulated as a graph matching problem, by representing entities into a dynamically-constructed graph. Two types of OT distances are considered: (i) Wasserstein distance (WD) for node (entity) matching; and (ii) Gromov-Wasserstein distance (GWD) for edge (structure) matching. Both WD and GWD can be incorporated into existing neural network models, effectively acting as a drop-in regularizer. The inferred transport plan also yields sparse and self-normalized alignment, enhancing the interpretability of the learned model. Experiments show consistent outperformance of GOT over baselines across a wide range of tasks, including image-text retrieval, visual question answering, image captioning, machine translation, and text summarization.

Real-time assessment of near-term Air Traffic Controller (ATCO) task demand is a critical challenge in an increasingly crowded airspace, as existing complexity metrics often fail to capture nuanced operational drivers beyond simple aircraft counts. This work introduces an interpretable Graph Neural Network (GNN) framework to address this gap. Our attention-based model predicts the number of upcoming clearances, the instructions issued to aircraft by ATCOs, from interactions within static traffic scenarios. Crucially, we derive an interpretable, per-aircraft task demand score by systematically ablating aircraft and measuring the impact on the model's predictions. Our framework significantly outperforms an ATCO-inspired heuristic and is a more reliable estimator of scenario complexity than established baselines. The resulting tool can attribute task demand to specific aircraft, offering a new way to analyse and understand the drivers of complexity for applications in controller training and airspace redesign.

A key challenge in graph out-of-distribution (OOD) detection lies in the absence of ground-truth OOD samples during training. Existing methods are typically optimized to capture features within the in-distribution (ID) data and calculate OOD scores, which often limits pre-trained models from representing distributional boundaries, leading to unreliable OOD detection. Moreover, the latent structure of graph data is often governed by multiple underlying factors, which remains less explored. To address these challenges, we propose a novel test-time graph OOD detection method, termed BaCa, that calibrates OOD scores using dual dynamically updated dictionaries without requiring fine-tuning the pre-trained model. Specifically, BaCa estimates graphons and applies a mix-up strategy solely with test samples to generate diverse boundary-aware discriminative topologies, eliminating the need for exposing auxiliary datasets as outliers. We construct dual dynamic dictionaries via priority queues and attention mechanisms to adaptively capture latent ID and OOD representations, which are then utilized for boundary-aware OOD score calibration. To the best of our knowledge, extensive experiments on real-world datasets show that BaCa significantly outperforms existing state-of-the-art methods in OOD detection.

Partial Differential Equations (PDEs) underpin many scientific phenomena, yet traditional computational approaches often struggle with complex, nonlinear systems and irregular geometries. This paper introduces the AMG method, a Multi-Graph neural operator approach designed for efficiently solving PDEs on Arbitrary geometries. AMG leverages advanced graph-based techniques and dynamic attention mechanisms within a novel GraphFormer architecture, enabling precise management of diverse spatial domains and complex data interdependencies. By constructing multi-scale graphs to handle variable feature frequencies and a physics graph to encapsulate inherent physical properties, AMG significantly outperforms previous methods, which are typically limited to uniform grids. We present a comprehensive evaluation of AMG across six benchmarks, demonstrating its consistent superiority over existing state-of-the-art models. Our findings highlight the transformative potential of tailored graph neural operators in surmounting the challenges faced by conventional PDE solvers. Our code and datasets are available on https://github.com/lizhihao2022/AMG.

With the rapid development of fashion market, the customers' demands of customers for fashion recommendation are rising. In this paper, we aim to investigate a practical problem of fashion recommendation by answering the question "which item should we select to match with the given fashion items and form a compatible outfit". The key to this problem is to estimate the outfit compatibility. Previous works which focus on the compatibility of two items or represent an outfit as a sequence fail to make full use of the complex relations among items in an outfit. To remedy this, we propose to represent an outfit as a graph. In particular, we construct a Fashion Graph, where each node represents a category and each edge represents interaction between two categories. Accordingly, each outfit can be represented as a subgraph by putting items into their corresponding category nodes. To infer the outfit compatibility from such a graph, we propose Node-wise Graph Neural Networks (NGNN) which can better model node interactions and learn better node representations. In NGNN, the node interaction on each edge is different, which is determined by parameters correlated to the two connected nodes. An attention mechanism is utilized to calculate the outfit compatibility score with learned node representations. NGNN can not only be used to model outfit compatibility from visual or textual modality but also from multiple modalities. We conduct experiments on two tasks: (1) Fill-in-the-blank: suggesting an item that matches with existing components of outfit; (2) Compatibility prediction: predicting the compatibility scores of given outfits. Experimental results demonstrate the great superiority of our proposed method over others.

Equivariant Graph Neural Networks (EGNNs) have become a widely used approach for modeling 3D atomistic systems. However, mainstream architectures face critical scalability bottlenecks due to the explicit construction of geometric features or dense tensor products on every edge. To overcome this, we introduce E2Former-V2, a scalable architecture that integrates algebraic sparsity with hardware-aware execution. We first propose Equivariant Axis-Aligned Sparsification (EAAS). EAAS builds on Wigner-6j convolution by exploiting an SO(3) rightarrow SO(2) change of basis to transform computationally expensive dense tensor contractions into efficient, sparse parity re-indexing operations. Building on this representation, we introduce On-the-Fly Equivariant Attention, a fully node-centric mechanism implemented via a custom fused Triton kernel. By eliminating materialized edge tensors and maximizing SRAM utilization, our kernel achieves a 20times improvement in TFLOPS compared to standard implementations. Extensive experiments on the SPICE and OMol25 datasets demonstrate that E2Former-V2 maintains comparable predictive performance while notably accelerating inference. This work demonstrates that large equivariant transformers can be trained efficiently using widely accessible GPU platforms. The code is avalible at https://github.com/IQuestLab/UBio-MolFM/tree/e2formerv2.

Protein function prediction is a crucial task in bioinformatics, with significant implications for understanding biological processes and disease mechanisms. While the relationship between sequence and function has been extensively explored, translating protein structure to function continues to present substantial challenges. Various models, particularly, CNN and graph-based deep learning approaches that integrate structural and functional data, have been proposed to address these challenges. However, these methods often fall short in elucidating the functional significance of key residues essential for protein functionality, as they predominantly adopt a retrospective perspective, leading to suboptimal performance. Inspired by region proposal networks in computer vision, we introduce the Protein Region Proposal Network (ProteinRPN) for accurate protein function prediction. Specifically, the region proposal module component of ProteinRPN identifies potential functional regions (anchors) which are refined through the hierarchy-aware node drop pooling layer favoring nodes with defined secondary structures and spatial proximity. The representations of the predicted functional nodes are enriched using attention mechanisms and subsequently fed into a Graph Multiset Transformer, which is trained with supervised contrastive (SupCon) and InfoNCE losses on perturbed protein structures. Our model demonstrates significant improvements in predicting Gene Ontology (GO) terms, effectively localizing functional residues within protein structures. The proposed framework provides a robust, scalable solution for protein function annotation, advancing the understanding of protein structure-function relationships in computational biology.

Dynamic graph representation learning requires capturing both structural relationships and temporal evolution, yet existing approaches face a fundamental trade-off: attention-based methods achieve expressiveness at O(T^2) complexity, while recurrent architectures suffer from gradient pathologies and dense state storage. Spiking neural networks offer event-driven efficiency but remain limited by sequential propagation, binary information loss, and local aggregation that misses global context. We propose ChronoSpike, an adaptive spiking graph neural network that integrates learnable LIF neurons with per-channel membrane dynamics, multi-head attentive spatial aggregation on continuous features, and a lightweight Transformer temporal encoder, enabling both fine-grained local modeling and long-range dependency capture with linear memory complexity O(T cdot d). On three large-scale benchmarks, ChronoSpike outperforms twelve state-of-the-art baselines by 2.0% Macro-F1 and 2.4% Micro-F1 while achieving 3-10times faster training than recurrent methods with a constant 105K-parameter budget independent of graph size. We provide theoretical guarantees for membrane potential boundedness, gradient flow stability under contraction factor ρ< 1, and BIBO stability; interpretability analyses reveal heterogeneous temporal receptive fields and a learned primacy effect with 83-88% sparsity.

Relying entirely on an attention mechanism, the Transformer introduced by Vaswani et al. (2017) achieves state-of-the-art results for machine translation. In contrast to recurrent and convolutional neural networks, it does not explicitly model relative or absolute position information in its structure. Instead, it requires adding representations of absolute positions to its inputs. In this work we present an alternative approach, extending the self-attention mechanism to efficiently consider representations of the relative positions, or distances between sequence elements. On the WMT 2014 English-to-German and English-to-French translation tasks, this approach yields improvements of 1.3 BLEU and 0.3 BLEU over absolute position representations, respectively. Notably, we observe that combining relative and absolute position representations yields no further improvement in translation quality. We describe an efficient implementation of our method and cast it as an instance of relation-aware self-attention mechanisms that can generalize to arbitrary graph-labeled inputs.

Graph Transformers (GTs) have achieved impressive results on various graph-related tasks. However, the huge computational cost of GTs hinders their deployment and application, especially in resource-constrained environments. Therefore, in this paper, we explore the feasibility of sparsifying GTs, a significant yet under-explored topic. We first discuss the redundancy of GTs based on the characteristics of existing GT models, and then propose a comprehensive Graph Transformer SParsification (GTSP) framework that helps to reduce the computational complexity of GTs from four dimensions: the input graph data, attention heads, model layers, and model weights. Specifically, GTSP designs differentiable masks for each individual compressible component, enabling effective end-to-end pruning. We examine our GTSP through extensive experiments on prominent GTs, including GraphTrans, Graphormer, and GraphGPS. The experimental results substantiate that GTSP effectively cuts computational costs, accompanied by only marginal decreases in accuracy or, in some cases, even improvements. For instance, GTSP yields a reduction of 30\% in Floating Point Operations while contributing to a 1.8\% increase in Area Under the Curve accuracy on OGBG-HIV dataset. Furthermore, we provide several insights on the characteristics of attention heads and the behavior of attention mechanisms, all of which have immense potential to inspire future research endeavors in this domain.

Transformers for graph data are increasingly widely studied and successful in numerous learning tasks. Graph inductive biases are crucial for Graph Transformers, and previous works incorporate them using message-passing modules and/or positional encodings. However, Graph Transformers that use message-passing inherit known issues of message-passing, and differ significantly from Transformers used in other domains, thus making transfer of research advances more difficult. On the other hand, Graph Transformers without message-passing often perform poorly on smaller datasets, where inductive biases are more crucial. To bridge this gap, we propose the Graph Inductive bias Transformer (GRIT) -- a new Graph Transformer that incorporates graph inductive biases without using message passing. GRIT is based on several architectural changes that are each theoretically and empirically justified, including: learned relative positional encodings initialized with random walk probabilities, a flexible attention mechanism that updates node and node-pair representations, and injection of degree information in each layer. We prove that GRIT is expressive -- it can express shortest path distances and various graph propagation matrices. GRIT achieves state-of-the-art empirical performance across a variety of graph datasets, thus showing the power that Graph Transformers without message-passing can deliver.

The rapid growth of visual tokens in multimodal large language models (MLLMs) leads to excessive memory consumption and inference latency, especially when handling high-resolution images and videos. Token pruning is a technique used to mitigate this issue by removing redundancy, but existing methods often ignore relevance to the user query or suffer from the limitations of attention mechanisms, reducing their adaptability and effectiveness. To address these challenges, we propose Script, a plug-and-play pruning method that requires no retraining and generalizes across diverse MLLMs. Script comprises two modules: a graph-structured pruning module that removes visually redundant tokens, and a query-conditioned semantic pruning module that preserves query-relevant visual information. Together, they enhance performance on multimodal tasks. Experiments on fourteen benchmarks across image and video understanding tasks show that Script consistently achieves higher model efficiency and predictive accuracy compared to existing pruning methods. On LLaVA-NeXT-7B, it achieves up to 6.8x prefill speedup and 10x FLOP reduction, while retaining 96.88% of the original performance.

Recent advancements in graph neural networks (GNNs) have significantly enhanced the prediction of material properties by modeling crystal structures as graphs. However, GNNs often struggle to capture global structural characteristics, such as crystal systems, limiting their predictive performance. To overcome this issue, we propose CAST, a cross-attention-based multimodal model that integrates graph representations with textual descriptions of materials, effectively preserving critical structural and compositional information. Unlike previous approaches, such as CrysMMNet and MultiMat, which rely on aggregated material-level embeddings, CAST leverages cross-attention mechanisms to combine fine-grained graph node-level and text token-level features. Additionally, we introduce a masked node prediction pretraining strategy that further enhances the alignment between node and text embeddings. Our experimental results demonstrate that CAST outperforms existing baseline models across four key material properties-formation energy, band gap, bulk modulus, and shear modulus-with average relative MAE improvements ranging from 10.2% to 35.7%. Analysis of attention maps confirms the importance of pretraining in effectively aligning multimodal representations. This study underscores the potential of multimodal learning frameworks for developing more accurate and globally informed predictive models in materials science.

Message-passing Graph Neural Networks (GNNs) are often criticized for their limited expressiveness, issues like over-smoothing and over-squashing, and challenges in capturing long-range dependencies. Conversely, Graph Transformers (GTs) are regarded as superior due to their employment of global attention mechanisms, which potentially mitigate these challenges. Literature frequently suggests that GTs outperform GNNs in graph-level tasks, especially for graph classification and regression on small molecular graphs. In this study, we explore the untapped potential of GNNs through an enhanced framework, GNN+, which integrates six widely used techniques: edge feature integration, normalization, dropout, residual connections, feed-forward networks, and positional encoding, to effectively tackle graph-level tasks. We conduct a systematic re-evaluation of three classic GNNs (GCN, GIN, and GatedGCN) enhanced by the GNN+ framework across 14 well-known graph-level datasets. Our results reveal that, contrary to prevailing beliefs, these classic GNNs consistently match or surpass the performance of GTs, securing top-three rankings across all datasets and achieving first place in eight. Furthermore, they demonstrate greater efficiency, running several times faster than GTs on many datasets. This highlights the potential of simple GNN architectures, challenging the notion that complex mechanisms in GTs are essential for superior graph-level performance. Our source code is available at https://github.com/LUOyk1999/GNNPlus.

Different objects in the same scene are more or less related to each other, but only a limited number of these relationships are noteworthy. Inspired by DETR, which excels in object detection, we view scene graph generation as a set prediction problem and propose an end-to-end scene graph generation model RelTR which has an encoder-decoder architecture. The encoder reasons about the visual feature context while the decoder infers a fixed-size set of triplets subject-predicate-object using different types of attention mechanisms with coupled subject and object queries. We design a set prediction loss performing the matching between the ground truth and predicted triplets for the end-to-end training. In contrast to most existing scene graph generation methods, RelTR is a one-stage method that predicts a set of relationships directly only using visual appearance without combining entities and labeling all possible predicates. Extensive experiments on the Visual Genome and Open Images V6 datasets demonstrate the superior performance and fast inference of our model.

Accurate representation of multimodal knowledge is crucial for event forecasting in real-world scenarios. However, existing studies have largely focused on static settings, overlooking the dynamic acquisition and fusion of multimodal knowledge. 1) At the knowledge acquisition level, how to learn time-sensitive information of different modalities, especially the dynamic structural modality. Existing dynamic learning methods are often limited to shallow structures across heterogeneous spaces or simple unispaces, making it difficult to capture deep relation-aware geometric features. 2) At the knowledge fusion level, how to learn evolving multimodal fusion features. Existing knowledge fusion methods based on static coattention struggle to capture the varying historical contributions of different modalities to future events. To this end, we propose DyMRL, a Dynamic Multispace Representation Learning approach to efficiently acquire and fuse multimodal temporal knowledge. 1) For the former issue, DyMRL integrates time-specific structural features from Euclidean, hyperbolic, and complex spaces into a relational message-passing framework to learn deep representations, reflecting human intelligences in associative thinking, high-order abstracting, and logical reasoning. Pretrained models endow DyMRL with time-sensitive visual and linguistic intelligences. 2) For the latter concern, DyMRL incorporates advanced dual fusion-evolution attention mechanisms that assign dynamic learning emphases equally to different modalities at different timestamps in a symmetric manner. To evaluate DyMRL's event forecasting performance through leveraging its learned multimodal temporal knowledge in history, we construct four multimodal temporal knowledge graph benchmarks. Extensive experiments demonstrate that DyMRL outperforms state-of-the-art dynamic unimodal and static multimodal baseline methods.

Continuous Sign Language Recognition (CSLR) is a crucial task for understanding the languages of deaf communities. Contemporary keypoint-based approaches typically rely on spatio-temporal encoding, where spatial interactions among keypoints are modeled using Graph Convolutional Networks or attention mechanisms, while temporal dynamics are captured using 1D convolutional networks. However, such designs often introduce a large number of parameters in both the encoder and the decoder. This paper introduces a unified spatio-temporal attention network that computes attention scores both spatially (across keypoints) and temporally (within local windows), and aggregates features to produce a local context-aware spatio-temporal representation. The proposed encoder contains approximately 70-80% fewer parameters than existing state-of-the-art models while achieving comparable performance to keypoint-based methods on the Phoenix-14T dataset.

Knowledge graph (KG) embeddings learn low-dimensional representations of entities and relations to predict missing facts. KGs often exhibit hierarchical and logical patterns which must be preserved in the embedding space. For hierarchical data, hyperbolic embedding methods have shown promise for high-fidelity and parsimonious representations. However, existing hyperbolic embedding methods do not account for the rich logical patterns in KGs. In this work, we introduce a class of hyperbolic KG embedding models that simultaneously capture hierarchical and logical patterns. Our approach combines hyperbolic reflections and rotations with attention to model complex relational patterns. Experimental results on standard KG benchmarks show that our method improves over previous Euclidean- and hyperbolic-based efforts by up to 6.1% in mean reciprocal rank (MRR) in low dimensions. Furthermore, we observe that different geometric transformations capture different types of relations while attention-based transformations generalize to multiple relations. In high dimensions, our approach yields new state-of-the-art MRRs of 49.6% on WN18RR and 57.7% on YAGO3-10.

Spatio-temporal scene graphs provide a principled representation for modeling evolving object interactions, yet existing methods remain fundamentally frame-centric: they reason only about currently visible objects, discard entities upon occlusion, and operate in 2D. To address this, we first introduce ActionGenome4D, a dataset that upgrades Action Genome videos into 4D scenes via feed-forward 3D reconstruction, world-frame oriented bounding boxes for every object involved in actions, and dense relationship annotations including for objects that are temporarily unobserved due to occlusion or camera motion. Building on this data, we formalize World Scene Graph Generation (WSGG), the task of constructing a world scene graph at each timestamp that encompasses all interacting objects in the scene, both observed and unobserved. We then propose three complementary methods, each exploring a different inductive bias for reasoning about unobserved objects: PWG (Persistent World Graph), which implements object permanence via a zero-order feature buffer; MWAE (Masked World Auto-Encoder), which reframes unobserved-object reasoning as masked completion with cross-view associative retrieval; and 4DST (4D Scene Transformer), which replaces the static buffer with differentiable per-object temporal attention enriched by 3D motion and camera-pose features. We further design and evaluate the performance of strong open-source Vision-Language Models on the WSGG task via a suite of Graph RAG-based approaches, establishing baselines for unlocalized relationship prediction. WSGG thus advances video scene understanding toward world-centric, temporally persistent, and interpretable scene reasoning.

In online job marketplaces, it is important to establish a well-defined job title taxonomy for various downstream tasks (e.g., job recommendation, users' career analysis, and turnover prediction). Job Title Normalization (JTN) is such a cleaning step to classify user-created non-standard job titles into normalized ones. However, solving the JTN problem is non-trivial with challenges: (1) semantic similarity of different job titles, (2) non-normalized user-created job titles, and (3) large-scale and long-tailed job titles in real-world applications. To this end, we propose a novel solution, named JAMES, that constructs three unique embeddings (i.e., graph, contextual, and syntactic) of a target job title to effectively capture its various traits. We further propose a multi-aspect co-attention mechanism to attentively combine these embeddings, and employ neural logical reasoning representations to collaboratively estimate similarities between messy job titles and normalized job titles in a reasoning space. To evaluate JAMES, we conduct comprehensive experiments against ten competing models on a large-scale real-world dataset with over 350,000 job titles. Our experimental results show that JAMES significantly outperforms the best baseline by 10.06% in Precision@10 and by 17.52% in NDCG@10, respectively.

Transformers have attained outstanding performance across various modalities, owing to their simple but powerful scaled-dot-product (SDP) attention mechanisms. Researchers have attempted to migrate Transformers to graph learning, but most advanced Graph Transformers (GTs) have strayed far from plain Transformers, exhibiting major architectural differences either by integrating message-passing or incorporating sophisticated attention mechanisms. These divergences hinder the easy adoption of training advances for Transformers developed in other domains. Contrary to previous GTs, this work demonstrates that the plain Transformer architecture can be a powerful graph learner. To achieve this, we propose to incorporate three simple, minimal, and easy-to-implement modifications to the plain Transformer architecture to construct our Powerful Plain Graph Transformers (PPGT): (1) simplified L_2 attention for measuring the magnitude closeness among tokens; (2) adaptive root-mean-square normalization to preserve token magnitude information; and (3) a simple MLP-based stem for graph positional encoding. Consistent with its theoretical expressivity, PPGT demonstrates noteworthy realized expressivity on the empirical graph expressivity benchmark, comparing favorably to more complicated alternatives such as subgraph GNNs and higher-order GNNs. Its empirical performance across various graph datasets also justifies the effectiveness of PPGT. This finding underscores the versatility of plain Transformer architectures and highlights their strong potential as a unified backbone for multimodal learning across language, vision, and graph domains.

Topological deep learning has emerged for modeling higher-order relational structures beyond pairwise interactions that standard graph neural networks fail to capture. Although combinatorial complexes offer a unified topological framework, most existing topological deep learning methods rely on local message passing via attention mechanisms, which incur quadratic complexity and remain low-dimensional, limiting scalability and rank-aware information aggregation in higher-order complexes.We propose Combinatorial Complex Mamba (CCMamba), the first unified mamba-based neural framework for learning on combinatorial complexes. CCMamba reformulates message passing as a selective state-space modeling problem by organizing multi-rank incidence relations into structured sequences processed by rank-aware state-space models. This enables adaptive, directional, and long range information propagation in linear time without self attention. We further establish the theoretical analysis that the expressive power upper-bound of CCMamba message passing is the 1-Weisfeiler-Lehman test. Experiments on graph, hypergraph, and simplicial benchmarks demonstrate that CCMamba consistently outperforms existing methods while exhibiting improved scalability and robustness to depth.

Generative models in function spaces, situated at the intersection of generative modeling and operator learning, are attracting increasing attention due to their immense potential in diverse scientific and engineering applications. While functional generative models are theoretically domain- and discretization-agnostic, current implementations heavily rely on the Fourier Neural Operator (FNO), limiting their applicability to regular grids and rectangular domains. To overcome these critical limitations, we introduce the Mesh-Informed Neural Operator (MINO). By leveraging graph neural operators and cross-attention mechanisms, MINO offers a principled, domain- and discretization-agnostic backbone for generative modeling in function spaces. This advancement significantly expands the scope of such models to more diverse applications in generative, inverse, and regression tasks. Furthermore, MINO provides a unified perspective on integrating neural operators with general advanced deep learning architectures. Finally, we introduce a suite of standardized evaluation metrics that enable objective comparison of functional generative models, addressing another critical gap in the field.

Anomaly detection on attributed networks is widely used in online shopping, financial transactions, communication networks, and so on. However, most existing works trying to detect anomalies on attributed networks only consider a single kind of interaction, so they cannot deal with various kinds of interactions on multi-view attributed networks. It remains a challenging task to jointly consider all different kinds of interactions and detect anomalous instances on multi-view attributed networks. In this paper, we propose a graph convolution-based framework, named AnomMAN, to detect Anomaly on Multi-view Attributed Networks. To jointly consider attributes and all kinds of interactions on multi-view attributed networks, we use the attention mechanism to define the importance of all views in networks. Since the low-pass characteristic of graph convolution operation filters out most high-frequency signals (aonmaly signals), it cannot be directly applied to anomaly detection tasks. AnomMAN introduces the graph auto-encoder module to turn the disadvantage of low-pass features into an advantage. According to experiments on real-world datasets, AnomMAN outperforms the state-of-the-art models and two variants of our proposed model.

Video anomaly detection under weak supervision presents significant challenges, particularly due to the lack of frame-level annotations during training. While prior research has utilized graph convolution networks and self-attention mechanisms alongside multiple instance learning (MIL)-based classification loss to model temporal relations and learn discriminative features, these methods often employ multi-branch architectures to capture local and global dependencies separately, resulting in increased parameters and computational costs. Moreover, the coarse-grained interclass separability provided by the binary constraint of MIL-based loss neglects the fine-grained discriminability within anomalous classes. In response, this paper introduces a weakly supervised anomaly detection framework that focuses on efficient context modeling and enhanced semantic discriminability. We present a Temporal Context Aggregation (TCA) module that captures comprehensive contextual information by reusing the similarity matrix and implementing adaptive fusion. Additionally, we propose a Prompt-Enhanced Learning (PEL) module that integrates semantic priors using knowledge-based prompts to boost the discriminative capacity of context features while ensuring separability between anomaly sub-classes. Extensive experiments validate the effectiveness of our method's components, demonstrating competitive performance with reduced parameters and computational effort on three challenging benchmarks: UCF-Crime, XD-Violence, and ShanghaiTech datasets. Notably, our approach significantly improves the detection accuracy of certain anomaly sub-classes, underscoring its practical value and efficacy. Our code is available at: https://github.com/yujiangpu20/PEL4VAD.

We study the extent to which rotary position encodings (RoPE), a recent transformer position encoding algorithm broadly adopted in large language models (LLMs) and vision transformers (ViTs), can be applied to graph-structured data. We find that rotating tokens depending on the spectrum of the graph Laplacian efficiently injects structural information into the attention mechanism, boosting performance in synthetic and real-world graph learning tasks. This approach, coined _Wave-Induced Rotary Encodings_ (WIRE), enjoys intriguing theoretical properties: it recovers regular RoPE on grids, and depends asymptotically on the graph effective resistance. Unlike bias-based relative position encodings, WIRE is compatible with linear attention.

Understanding the relationships between protein sequence, structure and function is a long-standing biological challenge with manifold implications from drug design to our understanding of evolution. Recently, protein language models have emerged as the preferred method for this challenge, thanks to their ability to harness large sequence databases. Yet, their reliance on expansive sequence data and parameter sets limits their flexibility and practicality in real-world scenarios. Concurrently, the recent surge in computationally predicted protein structures unlocks new opportunities in protein representation learning. While promising, the computational burden carried by such complex data still hinders widely-adopted practical applications. To address these limitations, we introduce a novel framework that enhances protein language models by integrating protein structural data. Drawing from recent advances in graph transformers, our approach refines the self-attention mechanisms of pretrained language transformers by integrating structural information with structure extractor modules. This refined model, termed Protein Structure Transformer (PST), is further pretrained on a small protein structure database, using the same masked language modeling objective as traditional protein language models. Empirical evaluations of PST demonstrate its superior parameter efficiency relative to protein language models, despite being pretrained on a dataset comprising only 542K structures. Notably, PST consistently outperforms the state-of-the-art foundation model for protein sequences, ESM-2, setting a new benchmark in protein function prediction. Our findings underscore the potential of integrating structural information into protein language models, paving the way for more effective and efficient protein modeling Code and pretrained models are available at https://github.com/BorgwardtLab/PST.

The advent of single-cell technology has significantly improved our understanding of cellular states and subpopulations in various tissues under normal and diseased conditions by employing data-driven approaches such as clustering and trajectory inference. However, these methods consider cells as independent data points of population distributions. With spatial transcriptomics, we can represent cellular organization, along with dynamic cell-cell interactions that lead to changes in cell state. Still, key computational advances are necessary to enable the data-driven learning of such complex interactive cellular dynamics. While agent-based modeling (ABM) provides a powerful framework, traditional approaches rely on handcrafted rules derived from domain knowledge rather than data-driven approaches. To address this, we introduce Spatio Temporal Agent-Based Graph Evolution Dynamics(STAGED) integrating ABM with deep learning to model intercellular communication, and its effect on the intracellular gene regulatory network. Using graph ODE networks (GDEs) with shared weights per cell type, our approach represents genes as vertices and interactions as directed edges, dynamically learning their strengths through a designed attention mechanism. Trained to match continuous trajectories of simulated as well as inferred trajectories from spatial transcriptomics data, the model captures both intercellular and intracellular interactions, enabling a more adaptive and accurate representation of cellular dynamics.

Olfaction -- how molecules are perceived as odors to humans -- remains poorly understood. Recently, the principal odor map (POM) was introduced to digitize the olfactory properties of single compounds. However, smells in real life are not pure single molecules, but complex mixtures of molecules, whose representations remain relatively under-explored. In this work, we introduce POMMix, an extension of the POM to represent mixtures. Our representation builds upon the symmetries of the problem space in a hierarchical manner: (1) graph neural networks for building molecular embeddings, (2) attention mechanisms for aggregating molecular representations into mixture representations, and (3) cosine prediction heads to encode olfactory perceptual distance in the mixture embedding space. POMMix achieves state-of-the-art predictive performance across multiple datasets. We also evaluate the generalizability of the representation on multiple splits when applied to unseen molecules and mixture sizes. Our work advances the effort to digitize olfaction, and highlights the synergy of domain expertise and deep learning in crafting expressive representations in low-data regimes.

Recent advances in automatic rigging now deliver animation-ready 3D assets at scale, yet generating the motion to drive them remains a bottleneck. Existing learned animators are topology-constrained: they rely on category-specific templates or require per-skeleton fine-tuning and reference motions at inference. We present UniMate, a unified foundation model that synthesizes articulated motion for arbitrary skeletons from a rigged 3D asset and a text prompt, with no test-time optimization or per-skeleton retraining. UniMate introduces a topology-aware diffusion transformer, which integrates skeletal topology into attention via three mechanisms: (1) a graph-aware attention bias from pairwise joint relations and geodesic distances; (2) a spectral rotary position embedding generalizing RoPE to arbitrary kinematic trees via the graph Laplacian; and (3) a global topological conditioner attention-pooled from the rest-pose skeleton. We also curate UniML3D, 13,006 motion sequences spanning bipedal, quadrupedal, avian, marine, insectoid, serpentine, and articulated rigid objects with unified canonicalization and text pairing. Trained on this dataset, UniMate outperforms state-of-the-art baselines in quality, generalization, and efficiency, and supports zero-shot cross-topology transfer, in-betweening, expansion, and text-guided editing. Our project page is available at https://linzhanmou.com/unimate/.

Trajectory prediction in autonomous driving relies on accurate representation of all relevant contexts of the driving scene, including traffic participants, road topology, traffic signs, as well as their semantic relations to each other. Despite increased attention to this issue, most approaches in trajectory prediction do not consider all of these factors sufficiently. We present SemanticFormer, an approach for predicting multimodal trajectories by reasoning over a semantic traffic scene graph using a hybrid approach. It utilizes high-level information in the form of meta-paths, i.e. trajectories on which an agent is allowed to drive from a knowledge graph which is then processed by a novel pipeline based on multiple attention mechanisms to predict accurate trajectories. SemanticFormer comprises a hierarchical heterogeneous graph encoder to capture spatio-temporal and relational information across agents as well as between agents and road elements. Further, it includes a predictor to fuse different encodings and decode trajectories with probabilities. Finally, a refinement module assesses permitted meta-paths of trajectories and speed profiles to obtain final predicted trajectories. Evaluation of the nuScenes benchmark demonstrates improved performance compared to several SOTA methods. In addition, we demonstrate that our knowledge graph can be easily added to two graph-based existing SOTA methods, namely VectorNet and Laformer, replacing their original homogeneous graphs. The evaluation results suggest that by adding our knowledge graph the performance of the original methods is enhanced by 5% and 4%, respectively.

Although diffusion methods excel in text-to-image generation, generating accurate hand gestures remains a major challenge, resulting in severe artifacts, such as incorrect number of fingers or unnatural gestures. To enable the diffusion model to learn spatial information to improve the quality of the hands generated, we propose HanDrawer, a module to condition the hand generation process. Specifically, we apply graph convolutional layers to extract the endogenous spatial structure and physical constraints implicit in MANO hand mesh vertices. We then align and fuse these spatial features with other modalities via cross-attention. The spatially fused features are used to guide a single stage diffusion model denoising process for high quality generation of the hand region. To improve the accuracy of spatial feature fusion, we propose a Position-Preserving Zero Padding (PPZP) fusion strategy, which ensures that the features extracted by HanDrawer are fused into the region of interest in the relevant layers of the diffusion model. HanDrawer learns the entire image features while paying special attention to the hand region thanks to an additional hand reconstruction loss combined with the denoising loss. To accurately train and evaluate our approach, we perform careful cleansing and relabeling of the widely used HaGRID hand gesture dataset and obtain high quality multimodal data. Quantitative and qualitative analyses demonstrate the state-of-the-art performance of our method on the HaGRID dataset through multiple evaluation metrics. Source code and our enhanced dataset will be released publicly if the paper is accepted.

Traffic forecasting has emerged as a core component of intelligent transportation systems. However, timely accurate traffic forecasting, especially long-term forecasting, still remains an open challenge due to the highly nonlinear and dynamic spatial-temporal dependencies of traffic flows. In this paper, we propose a novel paradigm of Spatial-Temporal Transformer Networks (STTNs) that leverages dynamical directed spatial dependencies and long-range temporal dependencies to improve the accuracy of long-term traffic forecasting. Specifically, we present a new variant of graph neural networks, named spatial transformer, by dynamically modeling directed spatial dependencies with self-attention mechanism to capture realtime traffic conditions as well as the directionality of traffic flows. Furthermore, different spatial dependency patterns can be jointly modeled with multi-heads attention mechanism to consider diverse relationships related to different factors (e.g. similarity, connectivity and covariance). On the other hand, the temporal transformer is utilized to model long-range bidirectional temporal dependencies across multiple time steps. Finally, they are composed as a block to jointly model the spatial-temporal dependencies for accurate traffic prediction. Compared to existing works, the proposed model enables fast and scalable training over a long range spatial-temporal dependencies. Experiment results demonstrate that the proposed model achieves competitive results compared with the state-of-the-arts, especially forecasting long-term traffic flows on real-world PeMS-Bay and PeMSD7(M) datasets.

The challenging task of multi-object tracking (MOT) requires simultaneous reasoning about track initialization, identity, and spatio-temporal trajectories. We formulate this task as a frame-to-frame set prediction problem and introduce TrackFormer, an end-to-end trainable MOT approach based on an encoder-decoder Transformer architecture. Our model achieves data association between frames via attention by evolving a set of track predictions through a video sequence. The Transformer decoder initializes new tracks from static object queries and autoregressively follows existing tracks in space and time with the conceptually new and identity preserving track queries. Both query types benefit from self- and encoder-decoder attention on global frame-level features, thereby omitting any additional graph optimization or modeling of motion and/or appearance. TrackFormer introduces a new tracking-by-attention paradigm and while simple in its design is able to achieve state-of-the-art performance on the task of multi-object tracking (MOT17 and MOT20) and segmentation (MOTS20). The code is available at https://github.com/timmeinhardt/trackformer .

Point cloud analysis is challenging due to irregularity and unordered data structure. To capture the 3D geometries, prior works mainly rely on exploring sophisticated local geometric extractors using convolution, graph, or attention mechanisms. These methods, however, incur unfavorable latency during inference, and the performance saturates over the past few years. In this paper, we present a novel perspective on this task. We notice that detailed local geometrical information probably is not the key to point cloud analysis -- we introduce a pure residual MLP network, called PointMLP, which integrates no sophisticated local geometrical extractors but still performs very competitively. Equipped with a proposed lightweight geometric affine module, PointMLP delivers the new state-of-the-art on multiple datasets. On the real-world ScanObjectNN dataset, our method even surpasses the prior best method by 3.3% accuracy. We emphasize that PointMLP achieves this strong performance without any sophisticated operations, hence leading to a superior inference speed. Compared to most recent CurveNet, PointMLP trains 2x faster, tests 7x faster, and is more accurate on ModelNet40 benchmark. We hope our PointMLP may help the community towards a better understanding of point cloud analysis. The code is available at https://github.com/ma-xu/pointMLP-pytorch.

Visual reasoning is critical for a wide range of computer vision tasks that go beyond surface-level object detection and classification. Despite notable advances in relational, symbolic, temporal, causal, and commonsense reasoning, existing surveys often address these directions in isolation, lacking a unified analysis and comparison across reasoning types, methodologies, and evaluation protocols. This survey aims to address this gap by categorizing visual reasoning into five major types (relational, symbolic, temporal, causal, and commonsense) and systematically examining their implementation through architectures such as graph-based models, memory networks, attention mechanisms, and neuro-symbolic systems. We review evaluation protocols designed to assess functional correctness, structural consistency, and causal validity, and critically analyze their limitations in terms of generalizability, reproducibility, and explanatory power. Beyond evaluation, we identify key open challenges in visual reasoning, including scalability to complex scenes, deeper integration of symbolic and neural paradigms, the lack of comprehensive benchmark datasets, and reasoning under weak supervision. Finally, we outline a forward-looking research agenda for next-generation vision systems, emphasizing that bridging perception and reasoning is essential for building transparent, trustworthy, and cross-domain adaptive AI systems, particularly in critical domains such as autonomous driving and medical diagnostics.

Large language models (LLMs) enable autonomous agents for reasoning, planning, and tool use. Recent systems increasingly organize these agents as graphs of specialized, interconnected nodes. Although graph-based orchestration supports flexible decomposition and coordination, it creates a key challenge: attention allocation. As workflows grow, existing approaches often execute graph components uniformly, wasting resources on irrelevant or low-impact tasks. We introduce Attention Orchestration, a paradigm that extends Transformer-style attention from token representations to workflow-level agent coordination. Our framework, Adaptive Goal-aware Attention Orchestration (AGAO), dynamically estimates agent importance based on user objectives, graph dependencies, and computational constraints. AGAO combines three components: (1) goal-aware attention, measuring semantic relevance between user goals and agent capabilities; (2) topology-aware attention, modeling structural dependencies in agent graphs; and (3) resource-aware attention, allocating budgets and execution priorities across heterogeneous agents. Together, these mechanisms transform static agent graphs into adaptive systems that focus computation on goal-critical reasoning paths. Experiments across diverse multi-agent workloads show that AGAO improves task effectiveness while reducing unnecessary computation, latency, and token consumption compared with existing graph-based execution strategies. Our work establishes Attention Engineering as a direction for scalable, intelligent multi-agent systems. Code: https://github.com/MingzhouFan97/AGAO.

Sparse Mixture of Experts (SMoE) has emerged as a key to achieving unprecedented scalability in deep learning. By activating only a small subset of parameters per sample, SMoE achieves an exponential increase in parameter counts while maintaining a constant computational overhead. However, SMoE models are susceptible to routing fluctuations--changes in the routing of a given input to its target expert--at the late stage of model training, leading to model non-robustness. In this work, we unveil the limitation of SMoE through the perspective of the probabilistic graphical model (PGM). Through this PGM framework, we highlight the independence in the expert-selection of tokens, which exposes the model to routing fluctuation and non-robustness. Alleviating this independence, we propose the novel Similarity-Aware (S)MoE, which considers interactions between tokens during expert selection. We then derive a new PGM underlying an (S)MoE-Attention block, going beyond just a single (S)MoE layer. Leveraging the token similarities captured by the attention matrix, we propose the innovative Attention-Aware (S)MoE, which employs the attention matrix to guide the routing of tokens to appropriate experts in (S)MoE. We theoretically prove that Similarity/Attention-Aware routing help reduce the entropy of expert selection, resulting in more stable token routing mechanisms. We empirically validate our models on various tasks and domains, showing significant improvements in reducing routing fluctuations, enhancing accuracy, and increasing model robustness over the baseline MoE-Transformer with token routing via softmax gating.

Egocentric video captures activities from the wearer's perspective, providing a direct view of human attention, hand--object interaction, and goal-directed behavior. This perspective is increasingly important for wearable intelligence, assistive systems, human--robot interaction, and embodied AI, yet it introduces challenges including ego-motion, occlusion, small active objects, viewpoint-dependent appearance, and long-range temporal dependencies. Vision--language models (VLMs) offer a promising foundation for addressing these challenges by linking visual observations with semantic knowledge and natural-language supervision. This survey presents a critical review of VLMs for egocentric video understanding, tracing the progression from conventional recognition architectures to multimodal foundation models and embodied systems. We organize the literature around tasks, datasets, hand--object interaction understanding, temporal reasoning, frame and clip selection, multimodal representation learning, prompting, semantic alignment, and model adaptation. Particular attention is given to graph-based and object-centric reasoning as mechanisms for modeling relations among hands, objects, actions, and scene context over time. We further examine how first-person perception and multimodal foundation models support wearable assistance, robot skill learning, human-to-robot transfer, and embodied decision making. Across the reviewed literature, a consistent limitation emerges: current models recognize visible objects more reliably than evolving interactions, actions, and user intent, especially over long activities. We therefore identify temporally grounded reasoning, interaction-aware supervision, efficient long-video processing, multimodal fusion, graph-enhanced representations, cross-domain generalization, privacy, and trustworthy evaluation as key priorities for deployable embodied intelligence.

Recent studies have revealed various manifestations of position bias in transformer architectures, from the "lost-in-the-middle" phenomenon to attention sinks, yet a comprehensive theoretical understanding of how attention masks and positional encodings shape these biases remains elusive. This paper presents a graph-theoretic framework for analyzing position bias in multi-layer attention. Modeling attention masks as directed graphs, we quantify how tokens interact with contextual information based on their sequential positions. We uncover two key insights: First, causal masking inherently biases attention toward earlier positions, as tokens in deeper layers attend to increasingly more contextualized representations of earlier tokens. Second, we characterize the competing effects of the causal mask and relative positional encodings, such as the decay mask and rotary positional encoding (RoPE): while both mechanisms introduce distance-based decay within individual attention maps, their aggregate effect across multiple attention layersx2013coupled with the causal maskx2013leads to a trade-off between the long-term decay effects and the cumulative importance of early sequence positions. Through controlled numerical experiments, we not only validate our theoretical findings but also reproduce position biases observed in real-world LLMs. Our framework offers a principled foundation for understanding positional biases in transformers, shedding light on the complex interplay of attention mechanism components and guiding more informed architectural design.

Graph transformers have emerged as a promising architecture for a variety of graph learning and representation tasks. Despite their successes, though, it remains challenging to scale graph transformers to large graphs while maintaining accuracy competitive with message-passing networks. In this paper, we introduce Exphormer, a framework for building powerful and scalable graph transformers. Exphormer consists of a sparse attention mechanism based on two mechanisms: virtual global nodes and expander graphs, whose mathematical characteristics, such as spectral expansion, pseduorandomness, and sparsity, yield graph transformers with complexity only linear in the size of the graph, while allowing us to prove desirable theoretical properties of the resulting transformer models. We show that incorporating Exphormer into the recently-proposed GraphGPS framework produces models with competitive empirical results on a wide variety of graph datasets, including state-of-the-art results on three datasets. We also show that Exphormer can scale to datasets on larger graphs than shown in previous graph transformer architectures. Code can be found at https://github.com/hamed1375/Exphormer.

In this paper we provide, to the best of our knowledge, the first comprehensive approach for incorporating various masking mechanisms into Transformers architectures in a scalable way. We show that recent results on linear causal attention (Choromanski et al., 2021) and log-linear RPE-attention (Luo et al., 2021) are special cases of this general mechanism. However by casting the problem as a topological (graph-based) modulation of unmasked attention, we obtain several results unknown before, including efficient d-dimensional RPE-masking and graph-kernel masking. We leverage many mathematical techniques ranging from spectral analysis through dynamic programming and random walks to new algorithms for solving Markov processes on graphs. We provide a corresponding empirical evaluation.

In the multiple unmanned aerial vehicle (UAV)- assisted downlink communication, it is challenging for UAV base stations (UAV BSs) to realize trajectory design and resource assignment in unknown environments. The cooperation and competition between UAV BSs in the communication network leads to a Markov game problem. Multi-agent reinforcement learning is a significant solution for the above decision-making. However, there are still many common issues, such as the instability of the system and low utilization of historical data, that limit its application. In this paper, a novel graph-attention multi-agent trust region (GA-MATR) reinforcement learning framework is proposed to solve the multi-UAV assisted communication problem. Graph recurrent network is introduced to process and analyze complex topology of the communication network, so as to extract useful information and patterns from observational information. The attention mechanism provides additional weighting for conveyed information, so that the critic network can accurately evaluate the value of behavior for UAV BSs. This provides more reliable feedback signals and helps the actor network update the strategy more effectively. Ablation simulations indicate that the proposed approach attains improved convergence over the baselines. UAV BSs learn the optimal communication strategies to achieve their maximum cumulative rewards. Additionally, multi-agent trust region method with monotonic convergence provides an estimated Nash equilibrium for the multi-UAV assisted communication Markov game.

We present an attention mechanism inspired from definition of screened Coulomb potential. This attention mechanism was used to interpret the Graph Attention (GAT) model layers and training dataset by using a flexible and scalable framework (CoulGAT) developed for this purpose. Using CoulGAT, a forest of plain and resnet models were trained and characterized using this attention mechanism against CHAMPS dataset. The learnable variables of the attention mechanism are used to extract node-node and node-feature interactions to define an empirical standard model for the graph structure and hidden layer. This representation of graph and hidden layers can be used as a tool to compare different models, optimize hidden layers and extract a compact definition of graph structure of the dataset.

The Large Language Model from Power Law Decoder Representations (PLDR-LLM) and its attention, Power Law Graph Attention (PLGA), replace the fixed bilinear form of scaled dot-product attention (SDPA) with a learned, input-generated bilinear operator G_{LM}, built from a positive tensor A_{LM} by elementwise power laws. The architecture is fully specified, verified against pinned reference releases; claims are labeled theorem, conditional theorem, measurement, or conjecture. Unconditionally: PLGA contains SDPA exactly at G_{LM}=I; A_{LM} and A_P are strictly entrywise positive, with Perron-Frobenius structure on A_{LM}; the DAG regularizer has the NOTEARS walk-counting form and positivity obstructs exact acyclicity; and, under nonresonance (satisfied by standard rotary frequencies), a commutant criterion identifies which operators preserve relative-position dependence. An inference-collapse theorem: exact input invariance of deductive outputs collapses inference to generalized SDPA with a constant operator. Measured invariance: relative fluctuations of 10^{-6} and below; perturbation bounds quantify but do not certify cached inference; the assembled proxy misses the decoding margin. A conditional three-stage mechanism (rotary twirl, concentration, row-map contraction) is measured on a released checkpoint. Blockwise training and scoring under the global Gram are stated with explicit target exposure; on tested samples, block and sequential scoring select identical answers and agree on the published TruthfulQA probability-mass metric within 5times 10^{-5} per item. Self-organized criticality enters as a phenomenological framework with an intrinsic order parameter; open claims become falsifiable conjectures. Selected proof cores are machine-checked in Lean 4.

Attention mechanism in graph neural networks is designed to assign larger weights to important neighbor nodes for better representation. However, what graph attention learns is not understood well, particularly when graphs are noisy. In this paper, we propose a self-supervised graph attention network (SuperGAT), an improved graph attention model for noisy graphs. Specifically, we exploit two attention forms compatible with a self-supervised task to predict edges, whose presence and absence contain the inherent information about the importance of the relationships between nodes. By encoding edges, SuperGAT learns more expressive attention in distinguishing mislinked neighbors. We find two graph characteristics influence the effectiveness of attention forms and self-supervision: homophily and average degree. Thus, our recipe provides guidance on which attention design to use when those two graph characteristics are known. Our experiment on 17 real-world datasets demonstrates that our recipe generalizes across 15 datasets of them, and our models designed by recipe show improved performance over baselines.

Graph Attention Networks (GATs) are one of the most popular GNN architectures and are considered as the state-of-the-art architecture for representation learning with graphs. In GAT, every node attends to its neighbors given its own representation as the query. However, in this paper we show that GAT computes a very limited kind of attention: the ranking of the attention scores is unconditioned on the query node. We formally define this restricted kind of attention as static attention and distinguish it from a strictly more expressive dynamic attention. Because GATs use a static attention mechanism, there are simple graph problems that GAT cannot express: in a controlled problem, we show that static attention hinders GAT from even fitting the training data. To remove this limitation, we introduce a simple fix by modifying the order of operations and propose GATv2: a dynamic graph attention variant that is strictly more expressive than GAT. We perform an extensive evaluation and show that GATv2 outperforms GAT across 11 OGB and other benchmarks while we match their parametric costs. Our code is available at https://github.com/tech-srl/how_attentive_are_gats . GATv2 is available as part of the PyTorch Geometric library, the Deep Graph Library, and the TensorFlow GNN library.

Graph Attention Network (GAT) focuses on modelling simple undirected and single relational graph data only. This limits its ability to deal with more general and complex multi-relational graphs that contain entities with directed links of different labels (e.g., knowledge graphs). Therefore, directly applying GAT on multi-relational graphs leads to sub-optimal solutions. To tackle this issue, we propose r-GAT, a relational graph attention network to learn multi-channel entity representations. Specifically, each channel corresponds to a latent semantic aspect of an entity. This enables us to aggregate neighborhood information for the current aspect using relation features. We further propose a query-aware attention mechanism for subsequent tasks to select useful aspects. Extensive experiments on link prediction and entity classification tasks show that our r-GAT can model multi-relational graphs effectively. Also, we show the interpretability of our approach by case study.

Recently, weakly supervised video anomaly detection (WS-VAD) has emerged as a contemporary research direction to identify anomaly events like violence and nudity in videos using only video-level labels. However, this task has substantial challenges, including addressing imbalanced modality information and consistently distinguishing between normal and abnormal features. In this paper, we address these challenges and propose a multi-modal WS-VAD framework to accurately detect anomalies such as violence and nudity. Within the proposed framework, we introduce a new fusion mechanism known as the Cross-modal Fusion Adapter (CFA), which dynamically selects and enhances highly relevant audio-visual features in relation to the visual modality. Additionally, we introduce a Hyperbolic Lorentzian Graph Attention (HLGAtt) to effectively capture the hierarchical relationships between normal and abnormal representations, thereby enhancing feature separation accuracy. Through extensive experiments, we demonstrate that the proposed model achieves state-of-the-art results on benchmark datasets of violence and nudity detection.

Traditionally, convolutional neural networks (CNN) and vision transformers (ViT) have dominated computer vision. However, recently proposed vision graph neural networks (ViG) provide a new avenue for exploration. Unfortunately, for mobile applications, ViGs are computationally expensive due to the overhead of representing images as graph structures. In this work, we propose a new graph-based sparse attention mechanism, Sparse Vision Graph Attention (SVGA), that is designed for ViGs running on mobile devices. Additionally, we propose the first hybrid CNN-GNN architecture for vision tasks on mobile devices, MobileViG, which uses SVGA. Extensive experiments show that MobileViG beats existing ViG models and existing mobile CNN and ViT architectures in terms of accuracy and/or speed on image classification, object detection, and instance segmentation tasks. Our fastest model, MobileViG-Ti, achieves 75.7% top-1 accuracy on ImageNet-1K with 0.78 ms inference latency on iPhone 13 Mini NPU (compiled with CoreML), which is faster than MobileNetV2x1.4 (1.02 ms, 74.7% top-1) and MobileNetV2x1.0 (0.81 ms, 71.8% top-1). Our largest model, MobileViG-B obtains 82.6% top-1 accuracy with only 2.30 ms latency, which is faster and more accurate than the similarly sized EfficientFormer-L3 model (2.77 ms, 82.4%). Our work proves that well designed hybrid CNN-GNN architectures can be a new avenue of exploration for designing models that are extremely fast and accurate on mobile devices. Our code is publicly available at https://github.com/SLDGroup/MobileViG.

Top-performing landmark estimation algorithms are based on exploiting the excellent ability of large convolutional neural networks (CNNs) to represent local appearance. However, it is well known that they can only learn weak spatial relationships. To address this problem, we propose a model based on the combination of a CNN with a cascade of Graph Attention Network regressors. To this end, we introduce an encoding that jointly represents the appearance and location of facial landmarks and an attention mechanism to weigh the information according to its reliability. This is combined with a multi-task approach to initialize the location of graph nodes and a coarse-to-fine landmark description scheme. Our experiments confirm that the proposed model learns a global representation of the structure of the face, achieving top performance in popular benchmarks on head pose and landmark estimation. The improvement provided by our model is most significant in situations involving large changes in the local appearance of landmarks.

Named entity recognition is a fundamental task in natural language processing, identifying the span and category of entities in unstructured texts. The traditional sequence labeling methodology ignores the nested entities, i.e. entities included in other entity mentions. Many approaches attempt to address this scenario, most of which rely on complex structures or have high computation complexity. The representation learning of the heterogeneous star graph containing text nodes and type nodes is investigated in this paper. In addition, we revise the graph attention mechanism into a hybrid form to address its unreasonableness in specific topologies. The model performs the type-supervised sequence labeling after updating nodes in the graph. The annotation scheme is an extension of the single-layer sequence labeling and is able to cope with the vast majority of nested entities. Extensive experiments on public NER datasets reveal the effectiveness of our model in extracting both flat and nested entities. The method achieved state-of-the-art performance on both flat and nested datasets. The significant improvement in accuracy reflects the superiority of the multi-layer labeling strategy.

Despite the recent progress in speech emotion recognition (SER), state-of-the-art systems are unable to achieve improved performance in cross-language settings. In this paper, we propose a Multimodal Dual Attention Transformer (MDAT) model to improve cross-language SER. Our model utilises pre-trained models for multimodal feature extraction and is equipped with a dual attention mechanism including graph attention and co-attention to capture complex dependencies across different modalities and achieve improved cross-language SER results using minimal target language data. In addition, our model also exploits a transformer encoder layer for high-level feature representation to improve emotion classification accuracy. In this way, MDAT performs refinement of feature representation at various stages and provides emotional salient features to the classification layer. This novel approach also ensures the preservation of modality-specific emotional information while enhancing cross-modality and cross-language interactions. We assess our model's performance on four publicly available SER datasets and establish its superior effectiveness compared to recent approaches and baseline models.

Complex systems are characterized by intricate interactions between entities that evolve dynamically over time. Accurate inference of these dynamic relationships is crucial for understanding and predicting system behavior. In this paper, we propose Regulatory Temporal Interaction Network Inference (RiTINI) for inferring time-varying interaction graphs in complex systems using a novel combination of space-and-time graph attentions and graph neural ordinary differential equations (ODEs). RiTINI leverages time-lapse signals on a graph prior, as well as perturbations of signals at various nodes in order to effectively capture the dynamics of the underlying system. This approach is distinct from traditional causal inference networks, which are limited to inferring acyclic and static graphs. In contrast, RiTINI can infer cyclic, directed, and time-varying graphs, providing a more comprehensive and accurate representation of complex systems. The graph attention mechanism in RiTINI allows the model to adaptively focus on the most relevant interactions in time and space, while the graph neural ODEs enable continuous-time modeling of the system's dynamics. We evaluate RiTINI's performance on various simulated and real-world datasets, demonstrating its state-of-the-art capability in inferring interaction graphs compared to previous methods.

We present the Large Language Model from Power Law Decoder Representations (PLDR-LLM), a language model that leverages non-linear and linear transformations through Power Law Graph Attention mechanism to generate well-defined deductive and inductive outputs. We pretrain the PLDR-LLMs of varying layer sizes with a small batch size of 32 and sim8B tokens from the RefinedWeb dataset, and show that they achieve competitive performance in zero-shot and few-shot settings compared to scaled dot-product LLMs of similar model size reported in the literature. We show that deductive outputs of PLDR-LLMs can be used to compare model characteristics or improve the performance by introducing the Directed Acyclic Graph (DAG) loss as a metric and regularizer. Our results indicate that the initial maximum learning rate and warm-up steps have a lasting impact on deductive outputs throughout the pretraining. We provide a detailed description of PLDR-LLM architecture, its implementation and the pretraining procedure.

The human brain is a complex, dynamic network, which is commonly studied using functional magnetic resonance imaging (fMRI) and modeled as network of Regions of interest (ROIs) for understanding various brain functions. Recent studies utilize deep learning approaches to learn the brain network representation based on functional connectivity (FC) profile, broadly falling into two main categories. The Fixed-FC approaches, utilizing the FC profile which represents the linear temporal relation within the brain network, are limited by failing to capture informative brain temporal dynamics. On the other hand, the Dynamic-FC approaches, modeling the evolving FC profile over time, often exhibit less satisfactory performance due to challenges in handling the inherent noisy nature of fMRI data. To address these challenges, we propose Brain Masked Auto-Encoder (BrainMAE) for learning representations directly from fMRI time-series data. Our approach incorporates two essential components: a region-aware graph attention mechanism designed to capture the relationships between different brain ROIs, and a novel self-supervised masked autoencoding framework for effective model pre-training. These components enable the model to capture rich temporal dynamics of brain activity while maintaining resilience to inherent noise in fMRI data. Our experiments demonstrate that BrainMAE consistently outperforms established baseline methods by significant margins in four distinct downstream tasks. Finally, leveraging the model's inherent interpretability, our analysis of model-generated representations reveals findings that resonate with ongoing research in the field of neuroscience.

Long-term traffic prediction is highly challenging due to the complexity of traffic systems and the constantly changing nature of many impacting factors. In this paper, we focus on the spatio-temporal factors, and propose a graph multi-attention network (GMAN) to predict traffic conditions for time steps ahead at different locations on a road network graph. GMAN adapts an encoder-decoder architecture, where both the encoder and the decoder consist of multiple spatio-temporal attention blocks to model the impact of the spatio-temporal factors on traffic conditions. The encoder encodes the input traffic features and the decoder predicts the output sequence. Between the encoder and the decoder, a transform attention layer is applied to convert the encoded traffic features to generate the sequence representations of future time steps as the input of the decoder. The transform attention mechanism models the direct relationships between historical and future time steps that helps to alleviate the error propagation problem among prediction time steps. Experimental results on two real-world traffic prediction tasks (i.e., traffic volume prediction and traffic speed prediction) demonstrate the superiority of GMAN. In particular, in the 1 hour ahead prediction, GMAN outperforms state-of-the-art methods by up to 4% improvement in MAE measure. The source code is available at https://github.com/zhengchuanpan/GMAN.

Large Language Models (LLMs) have shown strong potential for tabular data generation by modeling textualized feature-value pairs. However, tabular data inherently exhibits sparse feature-level dependencies, where many feature interactions are structurally insignificant. This creates a fundamental mismatch as LLMs' self-attention mechanism inevitably distributes focus across all pairs, diluting attention on critical relationships, particularly in datasets with complex dependencies or semantically ambiguous features. To address this limitation, we propose GraDe (Graph-Guided Dependency Learning), a novel method that explicitly integrates sparse dependency graphs into LLMs' attention mechanism. GraDe employs a lightweight dynamic graph learning module guided by externally extracted functional dependencies, prioritizing key feature interactions while suppressing irrelevant ones. Our experiments across diverse real-world datasets demonstrate that GraDe outperforms existing LLM-based approaches by up to 12% on complex datasets while achieving competitive results with state-of-the-art approaches in synthetic data quality. Our method is minimally intrusive yet effective, offering a practical solution for structure-aware tabular data modeling with LLMs.

Temporal knowledge graphs (TKGs) model the temporal evolution of events and have recently attracted increasing attention. Since TKGs are intrinsically incomplete, it is necessary to reason out missing elements. Although existing TKG reasoning methods have the ability to predict missing future events, they fail to generate explicit reasoning paths and lack explainability. As reinforcement learning (RL) for multi-hop reasoning on traditional knowledge graphs starts showing superior explainability and performance in recent advances, it has opened up opportunities for exploring RL techniques on TKG reasoning. However, the performance of RL-based TKG reasoning methods is limited due to: (1) lack of ability to capture temporal evolution and semantic dependence jointly; (2) excessive reliance on manually designed rewards. To overcome these challenges, we propose an adaptive reinforcement learning model based on attention mechanism (DREAM) to predict missing elements in the future. Specifically, the model contains two components: (1) a multi-faceted attention representation learning method that captures semantic dependence and temporal evolution jointly; (2) an adaptive RL framework that conducts multi-hop reasoning by adaptively learning the reward functions. Experimental results demonstrate DREAM outperforms state-of-the-art models on public dataset

In the field of deep learning, Graph Neural Networks (GNNs) and Graph Transformer models, with their outstanding performance and flexible architectural designs, have become leading technologies for processing structured data, especially graph data. Traditional GNNs often face challenges in capturing information from distant vertices effectively. In contrast, Graph Transformer models are particularly adept at managing long-distance node relationships. Despite these advantages, Graph Transformer models still encounter issues with computational and storage efficiency when scaled to large graph datasets. To address these challenges, we propose an innovative Graph Neural Network (GNN) architecture that integrates a Top-m attention mechanism aggregation component and a neighborhood aggregation component, effectively enhancing the model's ability to aggregate relevant information from both local and extended neighborhoods at each layer. This method not only improves computational efficiency but also enriches the node features, facilitating a deeper analysis of complex graph structures. Additionally, to assess the effectiveness of our proposed model, we have applied it to citation sentiment prediction, a novel task previously unexplored in the GNN field. Accordingly, we constructed a dedicated citation network, ArXivNet. In this dataset, we specifically annotated the sentiment polarity of the citations (positive, neutral, negative) to enable in-depth sentiment analysis. Our approach has shown superior performance across a variety of tasks including vertex classification, link prediction, sentiment prediction, graph regression, and visualization. It outperforms existing methods in terms of effectiveness, as demonstrated by experimental results on multiple datasets.

The use of graph neural networks has produced significant advances in point cloud problems, such as those found in high energy physics. The question of how to produce a graph structure in these problems is usually treated as a matter of heuristics, employing fully connected graphs or K-nearest neighbors. In this work, we elevate this question to utmost importance as the Topology Problem. We propose an attention mechanism that allows a graph to be constructed in a learned space that handles geometrically the flow of relevance, providing one solution to the Topology Problem. We test this architecture, called GravNetNorm, on the task of top jet tagging, and show that it is competitive in tagging accuracy, and uses far fewer computational resources than all other comparable models.

Jupyter notebook allows data scientists to write machine learning code together with its documentation in cells. In this paper, we propose a new task of code documentation generation (CDG) for computational notebooks. In contrast to the previous CDG tasks which focus on generating documentation for single code snippets, in a computational notebook, one documentation in a markdown cell often corresponds to multiple code cells, and these code cells have an inherent structure. We proposed a new model (HAConvGNN) that uses a hierarchical attention mechanism to consider the relevant code cells and the relevant code tokens information when generating the documentation. Tested on a new corpus constructed from well-documented Kaggle notebooks, we show that our model outperforms other baseline models.

Graph Convolutional Neural Networks (GCNs) possess strong capabilities for processing graph data in non-grid domains. They can capture the topological logical structure and node features in graphs and integrate them into nodes' final representations. GCNs have been extensively studied in various fields, such as recommendation systems, social networks, and protein molecular structures. With the increasing application of graph neural networks, research has focused on improving their performance while compressing their size. In this work, a plug-in module named Graph Knowledge Enhancement and Distillation Module (GKEDM) is proposed. GKEDM can enhance node representations and improve the performance of GCNs by extracting and aggregating graph information via multi-head attention mechanism. Furthermore, GKEDM can serve as an auxiliary transferor for knowledge distillation. With a specially designed attention distillation method, GKEDM can distill the knowledge of large teacher models into high-performance and compact student models. Experiments on multiple datasets demonstrate that GKEDM can significantly improve the performance of various GCNs with minimal overhead. Furthermore, it can efficiently transfer distilled knowledge from large teacher networks to small student networks via attention distillation.

Text-attributed graphs integrate semantic information of node texts with topological structure, offering significant value in various applications such as document classification and information extraction. Existing approaches typically encode textual content using language models (LMs), followed by graph neural networks (GNNs) to process structural information. However, during the LM-based text encoding phase, most methods not only perform semantic interaction solely at the word-token granularity, but also neglect the structural dependencies among texts from different nodes. In this work, we propose DuConTE, a dual-granularity text encoder with topology-constrained attention. The model employs a cascaded architecture of two pretrained LMs, encoding semantics first at the word-token granularity and then at the node granularity. During the self-attention computation in each LM, we dynamically adjust the attention mask matrix based on node connectivity, guiding the model to learn semantic correlations informed by the graph structure. Furthermore, when composing node representations from word-token embeddings, we separately evaluate the importance of tokens under the center-node context and the neighborhood context, enabling the capture of more contextually relevant semantic information. Extensive experiments on multiple benchmark datasets demonstrate that DuConTE achieves state-of-the-art performance on the majority of them.

Foundation models have demonstrated remarkable capabilities across various domains, but developing analogous models for knowledge graphs presents unique challenges due to their dynamic nature and the need for cross-domain reasoning. To address these issues, we introduce \textsc{GraphOracle}, a relation-centric foundation model that unifies reasoning across knowledge graphs by converting them into Relation-Dependency Graphs (RDG), explicitly encoding compositional patterns with fewer edges than prior methods. A query-dependent attention mechanism is further developed to learn inductive representations for both relations and entities. Pre-training on diverse knowledge graphs, followed by minutes-level fine-tuning, enables effective generalization to unseen entities, relations, and entire graphs. Through comprehensive experiments on 31 diverse benchmarks spanning transductive, inductive, and cross-domain settings, we demonstrate consistent state-of-the-art performance with minimal adaptation, improving the prediction performance by up to 35\% compared to the strongest baselines.

The heterogeneous network is a robust data abstraction that can model entities of different types interacting in various ways. Such heterogeneity brings rich semantic information but presents nontrivial challenges in aggregating the heterogeneous relationships between objects - especially those of higher-order indirect relations. Recent graph neural network approaches for representation learning on heterogeneous networks typically employ the attention mechanism, which is often only optimized for predictions based on direct links. Furthermore, even though most deep learning methods can aggregate higher-order information by building deeper models, such a scheme can diminish the degree of interpretability. To overcome these challenges, we explore an architecture - Layer-stacked ATTention Embedding (LATTE) - that automatically decomposes higher-order meta relations at each layer to extract the relevant heterogeneous neighborhood structures for each node. Additionally, by successively stacking layer representations, the learned node embedding offers a more interpretable aggregation scheme for nodes of different types at different neighborhood ranges. We conducted experiments on several benchmark heterogeneous network datasets. In both transductive and inductive node classification tasks, LATTE can achieve state-of-the-art performance compared to existing approaches, all while offering a lightweight model. With extensive experimental analyses and visualizations, the framework can demonstrate the ability to extract informative insights on heterogeneous networks.

We present the MEEG dataset, a multi-modal collection of music-induced electroencephalogram (EEG) recordings designed to capture emotional responses to various musical stimuli across different valence and arousal levels. This public dataset facilitates an in-depth examination of brainwave patterns within musical contexts, providing a robust foundation for studying brain network topology during emotional processing. Leveraging the MEEG dataset, we introduce the Attention-based Temporal Learner with Dynamic Graph Neural Network (AT-DGNN), a novel framework for EEG-based emotion recognition. This model combines an attention mechanism with a dynamic graph neural network (DGNN) to capture intricate EEG dynamics. The AT-DGNN achieves state-of-the-art (SOTA) performance with an accuracy of 83.74% in arousal recognition and 86.01% in valence recognition, outperforming existing SOTA methods. Comparative analysis with traditional datasets, such as DEAP, further validates the model's effectiveness and underscores the potency of music as an emotional stimulus. This study advances graph-based learning methodology in brain-computer interfaces (BCI), significantly improving the accuracy of EEG-based emotion recognition. The MEEG dataset and source code are publicly available at https://github.com/xmh1011/AT-DGNN.

In this paper, we propose the first framework that enables solving graph learning tasks of all levels (node, edge and graph) and all types (generation, regression and classification) with one model. We first propose Latent Graph Diffusion (LGD), a generative model that can generate node, edge, and graph-level features of all categories simultaneously. We achieve this goal by embedding the graph structures and features into a latent space leveraging a powerful encoder which can also be decoded, then training a diffusion model in the latent space. LGD is also capable of conditional generation through a specifically designed cross-attention mechanism. Then we formulate prediction tasks including regression and classification as (conditional) generation, which enables our LGD to solve tasks of all levels and all types with provable guarantees. We verify the effectiveness of our framework with extensive experiments, where our models achieve state-of-the-art or highly competitive results across generation and regression tasks.

Relation Extraction is a way of obtaining the semantic relationship between entities in text. The state-of-the-art methods use linguistic tools to build a graph for the text in which the entities appear and then a Graph Convolutional Network (GCN) is employed to encode the pre-built graphs. Although their performance is promising, the reliance on linguistic tools results in a non end-to-end process. In this work, we propose a novel model, the Self-determined Graph Convolutional Network (SGCN), which determines a weighted graph using a self-attention mechanism, rather using any linguistic tool. Then, the self-determined graph is encoded using a GCN. We test our model on the TACRED dataset and achieve the state-of-the-art result. Our experiments show that SGCN outperforms the traditional GCN, which uses dependency parsing tools to build the graph.

Accurately predicting the criticalness of ICU patients (such as in-ICU mortality risk) is vital for early intervention in critical care. However, conventional models often treat each patient in isolation and struggle to exploit the relational structure in Electronic Health Records (EHR). We propose a Similarity-Based Self-Construct Graph Model (SBSCGM) that dynamically builds a patient similarity graph from multi-modal EHR data, and a HybridGraphMedGNN architecture that operates on this graph to predict patient mortality and a continuous criticalness score. SBSCGM uses a hybrid similarity measure (combining feature-based and structural similarities) to connect patients with analogous clinical profiles in real-time. The HybridGraphMedGNN integrates Graph Convolutional Network (GCN), GraphSAGE, and Graph Attention Network (GAT) layers to learn robust patient representations, leveraging both local and global graph patterns. In experiments on 6,000 ICU stays from the MIMIC-III dataset, our model achieves state-of-the-art performance (AUC-ROC 0.94) outperforming baseline classifiers and single-type GNN models. We also demonstrate improved precision/recall and show that the attention mechanism provides interpretable insights into model predictions. Our framework offers a scalable and interpretable solution for critical care risk prediction, with potential to support clinicians in real-world ICU deployment.

The extraction of keypoint positions from input hand frames, known as 3D hand pose estimation, is crucial for various human-computer interaction applications. However, current approaches often struggle with the dynamic nature of self-occlusion of hands and intra-occlusion with interacting objects. To address this challenge, this paper proposes the Denoising Adaptive Graph Transformer, HandDAGT, for hand pose estimation. The proposed HandDAGT leverages a transformer structure to thoroughly explore effective geometric features from input patches. Additionally, it incorporates a novel attention mechanism to adaptively weigh the contribution of kinematic correspondence and local geometric features for the estimation of specific keypoints. This attribute enables the model to adaptively employ kinematic and local information based on the occlusion situation, enhancing its robustness and accuracy. Furthermore, we introduce a novel denoising training strategy aimed at improving the model's robust performance in the face of occlusion challenges. Experimental results show that the proposed model significantly outperforms the existing methods on four challenging hand pose benchmark datasets. Codes and pre-trained models are publicly available at https://github.com/cwc1260/HandDAGT.

Humans are highly adaptable, swiftly switching between different modes to progressively handle different tasks, situations and contexts. In Human-object interaction (HOI) activities, these modes can be attributed to two mechanisms: (1) the large-scale consistent plan for the whole activity and (2) the small-scale children interactive actions that start and end along the timeline. While neuroscience and cognitive science have confirmed this multi-mechanism nature of human behavior, machine modeling approaches for human motion are trailing behind. While attempted to use gradually morphing structures (e.g., graph attention networks) to model the dynamic HOI patterns, they miss the expeditious and discrete mode-switching nature of the human motion. To bridge that gap, this work proposes to model two concurrent mechanisms that jointly control human motion: the Persistent process that runs continually on the global scale, and the Transient sub-processes that operate intermittently on the local context of the human while interacting with objects. These two mechanisms form an interactive Persistent-Transient Duality that synergistically governs the activity sequences. We model this conceptual duality by a parent-child neural network of Persistent and Transient channels with a dedicated neural module for dynamic mechanism switching. The framework is trialed on HOI motion forecasting. On two rich datasets and a wide variety of settings, the model consistently delivers superior performances, proving its suitability for the challenge.

With the rapid growth of financial services, fraud detection has been a very important problem to guarantee a healthy environment for both users and providers. Conventional solutions for fraud detection mainly use some rule-based methods or distract some features manually to perform prediction. However, in financial services, users have rich interactions and they themselves always show multifaceted information. These data form a large multiview network, which is not fully exploited by conventional methods. Additionally, among the network, only very few of the users are labelled, which also poses a great challenge for only utilizing labeled data to achieve a satisfied performance on fraud detection. To address the problem, we expand the labeled data through their social relations to get the unlabeled data and propose a semi-supervised attentive graph neural network, namedSemiGNN to utilize the multi-view labeled and unlabeled data for fraud detection. Moreover, we propose a hierarchical attention mechanism to better correlate different neighbors and different views. Simultaneously, the attention mechanism can make the model interpretable and tell what are the important factors for the fraud and why the users are predicted as fraud. Experimentally, we conduct the prediction task on the users of Alipay, one of the largest third-party online and offline cashless payment platform serving more than 4 hundreds of million users in China. By utilizing the social relations and the user attributes, our method can achieve a better accuracy compared with the state-of-the-art methods on two tasks. Moreover, the interpretable results also give interesting intuitions regarding the tasks.

Much progress has been made recently on text classification with methods based on neural networks. In particular, models using attention mechanism such as BERT have shown to have the capability of capturing the contextual information within a sentence or document. However, their ability of capturing the global information about the vocabulary of a language is more limited. This latter is the strength of Graph Convolutional Networks (GCN). In this paper, we propose VGCN-BERT model which combines the capability of BERT with a Vocabulary Graph Convolutional Network (VGCN). Local information and global information interact through different layers of BERT, allowing them to influence mutually and to build together a final representation for classification. In our experiments on several text classification datasets, our approach outperforms BERT and GCN alone, and achieve higher effectiveness than that reported in previous studies.

Humans describe complex scenes with compositionality, using simple text descriptions enriched with links and relationships. While vision-language research has aimed to develop models with compositional understanding capabilities, this is not reflected yet in existing datasets which, for the most part, still use plain text to describe images. In this work, we propose a new annotation strategy, graph-based captioning (GBC) that describes an image using a labelled graph structure, with nodes of various types. The nodes in GBC are created using, in a first stage, object detection and dense captioning tools nested recursively to uncover and describe entity nodes, further linked together in a second stage by highlighting, using new types of nodes, compositions and relations among entities. Since all GBC nodes hold plain text descriptions, GBC retains the flexibility found in natural language, but can also encode hierarchical information in its edges. We demonstrate that GBC can be produced automatically, using off-the-shelf multimodal LLMs and open-vocabulary detection models, by building a new dataset, GBC10M, gathering GBC annotations for about 10M images of the CC12M dataset. We use GBC10M to showcase the wealth of node captions uncovered by GBC, as measured with CLIP training. We show that using GBC nodes' annotations -- notably those stored in composition and relation nodes -- results in significant performance boost on downstream models when compared to other dataset formats. To further explore the opportunities provided by GBC, we also propose a new attention mechanism that can leverage the entire GBC graph, with encouraging experimental results that show the extra benefits of incorporating the graph structure. Our datasets are released at https://huggingface.co/graph-based-captions.

Identifying metabolic sites where cytochrome P450 enzymes metabolize small-molecule drugs is essential for drug discovery. Although existing computational approaches have been proposed for site-of-metabolism prediction, they typically ignore cytochrome P450 isoform identity or model isoforms independently, thereby failing to fully capture inherent cross-isoform metabolic patterns. In addition, prior evaluations often rely on top-k metrics, where false positive atoms may be included among the top predictions, underscoring the need for complementary metrics that more directly assess binary atom-level discrimination under severe class imbalance. We propose ATTNSOM, an atom-level site-of-metabolism prediction framework that integrates intrinsic molecular reactivity with cross-isoform relationships. The model combines a shared graph encoder, molecule-conditioned atom representations, and a cross-attention mechanism to capture correlated metabolic patterns across cytochrome P450 isoforms. The model is evaluated on two benchmark datasets annotated with site-of-metabolism labels at atom resolution. Across these benchmarks, the model achieves consistently strong top-k performance across multiple cytochrome P450 isoforms. Relative to ablated variants, the model yields higher Matthews correlation coefficient, indicating improved discrimination of true metabolic sites. These results support the importance of explicitly modeling cross-isoform relationships for site-of-metabolism prediction. The code and datasets are available at https://github.com/dmis-lab/ATTNSOM.

Panoptic Scene Graph Generation (PSG) aims at achieving a comprehensive image understanding by simultaneously segmenting objects and predicting relations among objects. However, the long-tail problem among relations leads to unsatisfactory results in real-world applications. Prior methods predominantly rely on vision information or utilize limited language information, such as object or relation names, thereby overlooking the utility of language information. Leveraging the recent progress in Large Language Models (LLMs), we propose to use language information to assist relation prediction, particularly for rare relations. To this end, we propose the Vision-Language Prompting (VLPrompt) model, which acquires vision information from images and language information from LLMs. Then, through a prompter network based on attention mechanism, it achieves precise relation prediction. Our extensive experiments show that VLPrompt significantly outperforms previous state-of-the-art methods on the PSG dataset, proving the effectiveness of incorporating language information and alleviating the long-tail problem of relations.

Recent advances in Graph Neural Networks (GNNs) and Graph Transformers (GTs) have been driven by innovations in architectures and Positional Encodings (PEs), which are critical for augmenting node features and capturing graph topology. PEs are essential for GTs, where topological information would otherwise be lost without message-passing. However, PEs are often tested alongside novel architectures, making it difficult to isolate their effect on established models. To address this, we present a comprehensive benchmark of PEs in a unified framework that includes both message-passing GNNs and GTs. We also establish theoretical connections between MPNNs and GTs and introduce a sparsified GRIT attention mechanism to examine the influence of global connectivity. Our findings demonstrate that previously untested combinations of GNN architectures and PEs can outperform existing methods and offer a more comprehensive picture of the state-of-the-art. To support future research and experimentation in our framework, we make the code publicly available.

Inductive knowledge graph completion has been considered as the task of predicting missing triplets between new entities that are not observed during training. While most inductive knowledge graph completion methods assume that all entities can be new, they do not allow new relations to appear at inference time. This restriction prohibits the existing methods from appropriately handling real-world knowledge graphs where new entities accompany new relations. In this paper, we propose an INductive knowledge GRAph eMbedding method, InGram, that can generate embeddings of new relations as well as new entities at inference time. Given a knowledge graph, we define a relation graph as a weighted graph consisting of relations and the affinity weights between them. Based on the relation graph and the original knowledge graph, InGram learns how to aggregate neighboring embeddings to generate relation and entity embeddings using an attention mechanism. Experimental results show that InGram outperforms 14 different state-of-the-art methods on varied inductive learning scenarios.

Graph neural networks (GNNs) have brought superb performance to various applications utilizing graph structural data, such as social analysis and fraud detection. The graph links, e.g., social relationships and transaction history, are sensitive and valuable information, which raises privacy concerns when using GNNs. To exploit these vulnerabilities, we propose VertexSerum, a novel graph poisoning attack that increases the effectiveness of graph link stealing by amplifying the link connectivity leakage. To infer node adjacency more accurately, we propose an attention mechanism that can be embedded into the link detection network. Our experiments demonstrate that VertexSerum significantly outperforms the SOTA link inference attack, improving the AUC scores by an average of 9.8% across four real-world datasets and three different GNN structures. Furthermore, our experiments reveal the effectiveness of VertexSerum in both black-box and online learning settings, further validating its applicability in real-world scenarios.

Transformers have recently emerged as powerful neural networks for graph learning, showcasing state-of-the-art performance on several graph property prediction tasks. However, these results have been limited to small-scale graphs, where the computational feasibility of the global attention mechanism is possible. The next goal is to scale up these architectures to handle very large graphs on the scale of millions or even billions of nodes. With large-scale graphs, global attention learning is proven impractical due to its quadratic complexity w.r.t. the number of nodes. On the other hand, neighborhood sampling techniques become essential to manage large graph sizes, yet finding the optimal trade-off between speed and accuracy with sampling techniques remains challenging. This work advances representation learning on single large-scale graphs with a focus on identifying model characteristics and critical design constraints for developing scalable graph transformer (GT) architectures. We argue such GT requires layers that can adeptly learn both local and global graph representations while swiftly sampling the graph topology. As such, a key innovation of this work lies in the creation of a fast neighborhood sampling technique coupled with a local attention mechanism that encompasses a 4-hop reception field, but achieved through just 2-hop operations. This local node embedding is then integrated with a global node embedding, acquired via another self-attention layer with an approximate global codebook, before finally sent through a downstream layer for node predictions. The proposed GT framework, named LargeGT, overcomes previous computational bottlenecks and is validated on three large-scale node classification benchmarks. We report a 3x speedup and 16.8% performance gain on ogbn-products and snap-patents, while we also scale LargeGT on ogbn-papers100M with a 5.9% performance improvement.

Recent advances in Large Language Models (LLMs) have shown promise in function-level code generation, yet repository-level software engineering tasks remain challenging. Current solutions predominantly rely on proprietary LLM agents, which introduce unpredictability and limit accessibility, raising concerns about data privacy and model customization. This paper investigates whether open-source LLMs can effectively address repository-level tasks without requiring agent-based approaches. We demonstrate this is possible by enabling LLMs to comprehend functions and files within codebases through their semantic information and structural dependencies. To this end, we introduce Code Graph Models (CGMs), which integrate repository code graph structures into the LLM's attention mechanism and map node attributes to the LLM's input space using a specialized adapter. When combined with an agentless graph RAG framework, our approach achieves a 43.00% resolution rate on the SWE-bench Lite benchmark using the open-source Qwen2.5-72B model. This performance ranks first among open weight models, second among methods with open-source systems, and eighth overall, surpassing the previous best open-source model-based method by 12.33%.

Aspect-based sentiment analysis (ABSA) is a fine-grained task of sentiment analysis. To better comprehend long complicated sentences and obtain accurate aspect-specific information, linguistic and commonsense knowledge are generally required in this task. However, most current methods employ complicated and inefficient approaches to incorporate external knowledge, e.g., directly searching the graph nodes. Additionally, the complementarity between external knowledge and linguistic information has not been thoroughly studied. To this end, we propose a knowledge graph augmented network KGAN, which aims to effectively incorporate external knowledge with explicitly syntactic and contextual information. In particular, KGAN captures the sentiment feature representations from multiple different perspectives, i.e., context-, syntax- and knowledge-based. First, KGAN learns the contextual and syntactic representations in parallel to fully extract the semantic features. Then, KGAN integrates the knowledge graphs into the embedding space, based on which the aspect-specific knowledge representations are further obtained via an attention mechanism. Last, we propose a hierarchical fusion module to complement these multi-view representations in a local-to-global manner. Extensive experiments on five popular ABSA benchmarks demonstrate the effectiveness and robustness of our KGAN. Notably, with the help of the pretrained model of RoBERTa, KGAN achieves a new record of state-of-the-art performance among all datasets.

This paper introduces GET-Zero, a model architecture and training procedure for learning an embodiment-aware control policy that can immediately adapt to new hardware changes without retraining. To do so, we present Graph Embodiment Transformer (GET), a transformer model that leverages the embodiment graph connectivity as a learned structural bias in the attention mechanism. We use behavior cloning to distill demonstration data from embodiment-specific expert policies into an embodiment-aware GET model that conditions on the hardware configuration of the robot to make control decisions. We conduct a case study on a dexterous in-hand object rotation task using different configurations of a four-fingered robot hand with joints removed and with link length extensions. Using the GET model along with a self-modeling loss enables GET-Zero to zero-shot generalize to unseen variation in graph structure and link length, yielding a 20% improvement over baseline methods. All code and qualitative video results are on https://get-zero-paper.github.io

Object categories are typically organized into a multi-granularity taxonomic hierarchy. When classifying categories at different hierarchy levels, traditional uni-modal approaches focus primarily on image features, revealing limitations in complex scenarios. Recent studies integrating Vision-Language Models (VLMs) with class hierarchies have shown promise, yet they fall short of fully exploiting the hierarchical relationships. These efforts are constrained by their inability to perform effectively across varied granularity of categories. To tackle this issue, we propose a novel framework (HGCLIP) that effectively combines CLIP with a deeper exploitation of the Hierarchical class structure via Graph representation learning. We explore constructing the class hierarchy into a graph, with its nodes representing the textual or image features of each category. After passing through a graph encoder, the textual features incorporate hierarchical structure information, while the image features emphasize class-aware features derived from prototypes through the attention mechanism. Our approach demonstrates significant improvements on 11 diverse visual recognition benchmarks. Our codes are fully available at https://github.com/richard-peng-xia/HGCLIP.

Multivariate time series forecasting tasks are usually conducted in a channel-dependent (CD) way since it can incorporate more variable-relevant information. However, it may also involve a lot of irrelevant variables, and this even leads to worse performance than the channel-independent (CI) strategy. This paper combines the strengths of both strategies and proposes the Deep Graph Clustering Transformer (DGCformer) for multivariate time series forecasting. Specifically, it first groups these relevant variables by a graph convolutional network integrated with an autoencoder, and a former-latter masked self-attention mechanism is then considered with the CD strategy being applied to each group of variables while the CI one for different groups. Extensive experimental results on eight datasets demonstrate the superiority of our method against state-of-the-art models, and our code will be publicly available upon acceptance.

Transformers have revolutionized performance in Natural Language Processing and Vision, paving the way for their integration with Graph Neural Networks (GNNs). One key challenge in enhancing graph transformers is strengthening the discriminative power of distinguishing isomorphisms of graphs, which plays a crucial role in boosting their predictive performances. To address this challenge, we introduce 'Topology-Informed Graph Transformer (TIGT)', a novel transformer enhancing both discriminative power in detecting graph isomorphisms and the overall performance of Graph Transformers. TIGT consists of four components: A topological positional embedding layer using non-isomorphic universal covers based on cyclic subgraphs of graphs to ensure unique graph representation: A dual-path message-passing layer to explicitly encode topological characteristics throughout the encoder layers: A global attention mechanism: And a graph information layer to recalibrate channel-wise graph features for better feature representation. TIGT outperforms previous Graph Transformers in classifying synthetic dataset aimed at distinguishing isomorphism classes of graphs. Additionally, mathematical analysis and empirical evaluations highlight our model's competitive edge over state-of-the-art Graph Transformers across various benchmark datasets.

Large Language Models (LLMs) have demonstrated remarkable generalization and instruction-following capabilities with instruction tuning. The advancements in LLMs and instruction tuning have led to the development of Large Vision-Language Models (LVLMs). However, the competency of the LLMs and instruction tuning have been less explored in the molecular domain. Thus, we propose LLaMo: Large Language Model-based Molecular graph assistant, which is an end-to-end trained large molecular graph-language model. To bridge the discrepancy between the language and graph modalities, we present the multi-level graph projector that transforms graph representations into graph tokens by abstracting the output representations of each GNN layer and motif representations with the cross-attention mechanism. We also introduce machine-generated molecular graph instruction data to instruction-tune the large molecular graph-language model for general-purpose molecule and language understanding. Our extensive experiments demonstrate that LLaMo shows the best performance on diverse tasks, such as molecular description generation, property prediction, and IUPAC name prediction. The code of LLaMo is available at https://github.com/mlvlab/LLaMo.

Recent advances in text-to-speech, particularly those based on Graph Neural Networks (GNNs), have significantly improved the expressiveness of short-form synthetic speech. However, generating human-parity long-form speech with high dynamic prosodic variations is still challenging. To address this problem, we expand the capabilities of GNNs with a hierarchical prosody modeling approach, named HiGNN-TTS. Specifically, we add a virtual global node in the graph to strengthen the interconnection of word nodes and introduce a contextual attention mechanism to broaden the prosody modeling scope of GNNs from intra-sentence to inter-sentence. Additionally, we perform hierarchical supervision from acoustic prosody on each node of the graph to capture the prosodic variations with a high dynamic range. Ablation studies show the effectiveness of HiGNN-TTS in learning hierarchical prosody. Both objective and subjective evaluations demonstrate that HiGNN-TTS significantly improves the naturalness and expressiveness of long-form synthetic speech.

Attention-based graph neural networks (GNNs), such as graph attention networks (GATs), have become popular neural architectures for processing graph-structured data and learning node embeddings. Despite their empirical success, these models rely on labeled data and the theoretical properties of these models have yet to be fully understood. In this work, we propose a novel attention-based node embedding framework for graphs. Our framework builds upon a hierarchical kernel for multisets of subgraphs around nodes (e.g. neighborhoods) and each kernel leverages the geometry of a smooth statistical manifold to compare pairs of multisets, by "projecting" the multisets onto the manifold. By explicitly computing node embeddings with a manifold of Gaussian mixtures, our method leads to a new attention mechanism for neighborhood aggregation. We provide theoretical insights into generalizability and expressivity of our embeddings, contributing to a deeper understanding of attention-based GNNs. We propose both efficient unsupervised and supervised methods for learning the embeddings. Through experiments on several node classification benchmarks, we demonstrate that our proposed method outperforms existing attention-based graph models like GATs. Our code is available at https://github.com/BorgwardtLab/fisher_information_embedding.

Recent approaches to empathetic response generation incorporate emotion causalities to enhance comprehension of both the user's feelings and experiences. However, these approaches suffer from two critical issues. First, they only consider causalities between the user's emotion and the user's experiences, and ignore those between the user's experiences. Second, they neglect interdependence among causalities and reason them independently. To solve the above problems, we expect to reason all plausible causalities interdependently and simultaneously, given the user's emotion, dialogue history, and future dialogue content. Then, we infuse these causalities into response generation for empathetic responses. Specifically, we design a new model, i.e., the Conditional Variational Graph Auto-Encoder (CVGAE), for the causality reasoning, and adopt a multi-source attention mechanism in the decoder for the causality infusion. We name the whole framework as CARE, abbreviated for CAusality Reasoning for Empathetic conversation. Experimental results indicate that our method achieves state-of-the-art performance.

We propose a recipe on how to build a general, powerful, scalable (GPS) graph Transformer with linear complexity and state-of-the-art results on a diverse set of benchmarks. Graph Transformers (GTs) have gained popularity in the field of graph representation learning with a variety of recent publications but they lack a common foundation about what constitutes a good positional or structural encoding, and what differentiates them. In this paper, we summarize the different types of encodings with a clearer definition and categorize them as being local, global or relative. The prior GTs are constrained to small graphs with a few hundred nodes, here we propose the first architecture with a complexity linear in the number of nodes and edges O(N+E) by decoupling the local real-edge aggregation from the fully-connected Transformer. We argue that this decoupling does not negatively affect the expressivity, with our architecture being a universal function approximator on graphs. Our GPS recipe consists of choosing 3 main ingredients: (i) positional/structural encoding, (ii) local message-passing mechanism, and (iii) global attention mechanism. We provide a modular framework GraphGPS that supports multiple types of encodings and that provides efficiency and scalability both in small and large graphs. We test our architecture on 16 benchmarks and show highly competitive results in all of them, show-casing the empirical benefits gained by the modularity and the combination of different strategies.