Pan Li

Yuhong Luo, Pan Li

Temporal networks have been widely used to model real-world complex systems such as financial systems and e-commerce systems. In a temporal network, the joint neighborhood of a set of nodes often provides crucial structural information useful for predicting whether they may interact at a certain time. However, recent representation learning methods for temporal networks often fail to extract such information or depend on online construction of structural features, which is time-consuming. To address the issue, this work proposes Neighborhood-Aware Temporal network model (NAT). For each node in the network, NAT abandons the commonly-used one-single-vector-based representation while adopting a novel dictionary-type neighborhood representation. Such a dictionary representation records a downsampled set of the neighboring nodes as keys, and allows fast construction of structural features for a joint neighborhood of multiple nodes. We also design a dedicated data structure termed N-cache to support parallel access and update of those dictionary representations on GPUs. NAT gets evaluated over seven real-world large-scale temporal networks. NAT not only outperforms all cutting-edge baselines by averaged 1.2% and 4.2% in transductive and inductive link prediction accuracy, respectively, but also keeps scalable by achieving a speed-up of 4.1-76.7x against the baselines that adopt joint structural features and achieves a speed-up of 1.6-4.0x against the baselines that cannot adopt those features. The link to the code: https: //github.com/Graph-COM/Neighborhood-Aware-Temporal-Network.

Siqi Miao, Yunan Luo, Mia Liu et al.

Point cloud data is ubiquitous in scientific fields. Recently, geometric deep learning (GDL) has been widely applied to solve prediction tasks with such data. However, GDL models are often complicated and hardly interpretable, which poses concerns to scientists who are to deploy these models in scientific analysis and experiments. This work proposes a general mechanism, learnable randomness injection (LRI), which allows building inherently interpretable models based on general GDL backbones. LRI-induced models, once trained, can detect the points in the point cloud data that carry information indicative of the prediction label. We also propose four datasets from real scientific applications that cover the domains of high-energy physics and biochemistry to evaluate the LRI mechanism. Compared with previous post-hoc interpretation methods, the points detected by LRI align much better and stabler with the ground-truth patterns that have actual scientific meanings. LRI is grounded by the information bottleneck principle, and thus LRI-induced models are also more robust to distribution shifts between training and test scenarios. Our code and datasets are available at \url{https://github.com/Graph-COM/LRI}.

Susheel Suresh, Danny Godbout, Arko Mukherjee et al. · microsoft-research

Federated graph representation learning (FedGRL) brings the benefits of distributed training to graph structured data while simultaneously addressing some privacy and compliance concerns related to data curation. However, several interesting real-world graph data characteristics viz. label deficiency and downstream task heterogeneity are not taken into consideration in current FedGRL setups. In this paper, we consider a realistic and novel problem setting, wherein cross-silo clients have access to vast amounts of unlabeled data with limited or no labeled data and additionally have diverse downstream class label domains. We then propose a novel FedGRL formulation based on model interpolation where we aim to learn a shared global model that is optimized collaboratively using a self-supervised objective and gets downstream task supervision through local client models. We provide a specific instantiation of our general formulation using BGRL a SoTA self-supervised graph representation learning method and we empirically verify its effectiveness through realistic cross-slio datasets: (1) we adapt the Twitch Gamer Network which naturally simulates a cross-geo scenario and show that our formulation can provide consistent and avg. 6.1% gains over traditional supervised federated learning objectives and on avg. 1.7% gains compared to individual client specific self-supervised training and (2) we construct and introduce a new cross-silo dataset called Amazon Co-purchase Networks that have both the characteristics of the motivated problem setting. And, we witness on avg. 11.5% gains over traditional supervised federated learning and on avg. 1.9% gains over individually trained self-supervised models. Both experimental results point to the effectiveness of our proposed formulation. Finally, both our novel problem setting and dataset contributions provide new avenues for the research in FedGRL.

Junran Wang, Xinjie Shen, Zehao Jin et al.

As Vision-Language Models (VLMs) are increasingly deployed as autonomous cognitive cores for embodied assistants, evaluating their privacy awareness in physical environments becomes critical. Unlike digital chatbots, these agents operate in intimate spaces, such as homes and hospitals, where they possess the physical agency to observe and manipulate privacy-sensitive information and artifacts. However, current benchmarks remain limited to unimodal, text-based representations that cannot capture the demands of real-world settings. To bridge this gap, we present ImmersedPrivacy, an interactive audio-visual evaluation framework that simulates realistic physical environments using a Unity-based simulator. ImmersedPrivacy evaluates physically grounded privacy awareness across three progressive tiers that test a model's ability to identify sensitive items in cluttered scenes, adapt to shifting social contexts, and resolve conflicts between explicit commands and inferred privacy constraints. Our evaluation of 12 state-of-the-art models reveals consistent deficits. In cluttered scenes, all models exhibit monotonic performance decay as scene complexity grows due to perceptual deficit. When social context shifts, no model exceed 65% selection accuracy. Under conflicting commands, the best model gemini-3.1-pro perfectly balances task completion and privacy preservation in only 51% of cases. These findings reveal that current VLMs in the physical world suffer from perceptual fragility and fail to let their knowledge of privacy cues govern their situated behavior. Our code and data is available at https://github.com/immersed-privacy/immersed-privacy .

Peihao Wang, Shenghao Yang, Yunyu Liu et al.

Hypergraph neural networks (HNNs) using neural networks to encode hypergraphs provide a promising way to model higher-order relations in data and further solve relevant prediction tasks built upon such higher-order relations. However, higher-order relations in practice contain complex patterns and are often highly irregular. So, it is often challenging to design an HNN that suffices to express those relations while keeping computational efficiency. Inspired by hypergraph diffusion algorithms, this work proposes a new HNN architecture named ED-HNN, which provably represents any continuous equivariant hypergraph diffusion operators that can model a wide range of higher-order relations. ED-HNN can be implemented efficiently by combining star expansions of hypergraphs with standard message passing neural networks. ED-HNN further shows great superiority in processing heterophilic hypergraphs and constructing deep models. We evaluate ED-HNN for node classification on nine real-world hypergraph datasets. ED-HNN uniformly outperforms the best baselines over these nine datasets and achieves more than 2\%$\uparrow$ in prediction accuracy over four datasets therein.

Haorui Wang, Haoteng Yin, Muhan Zhang et al.

Graph neural networks (GNN) have shown great advantages in many graph-based learning tasks but often fail to predict accurately for a task-based on sets of nodes such as link/motif prediction and so on. Many works have recently proposed to address this problem by using random node features or node distance features. However, they suffer from either slow convergence, inaccurate prediction, or high complexity. In this work, we revisit GNNs that allow using positional features of nodes given by positional encoding (PE) techniques such as Laplacian Eigenmap, Deepwalk, etc. GNNs with PE often get criticized because they are not generalizable to unseen graphs (inductive) or stable. Here, we study these issues in a principled way and propose a provable solution, a class of GNN layers termed PEG with rigorous mathematical analysis. PEG uses separate channels to update the original node features and positional features. PEG imposes permutation equivariance w.r.t. the original node features and imposes $O(p)$ (orthogonal group) equivariance w.r.t. the positional features simultaneously, where $p$ is the dimension of used positional features. Extensive link prediction experiments over 8 real-world networks demonstrate the advantages of PEG in generalization and scalability.

Yinan Huang, William Lu, Joshua Robinson et al.

Designing effective positional encodings for graphs is key to building powerful graph transformers and enhancing message-passing graph neural networks. Although widespread, using Laplacian eigenvectors as positional encodings faces two fundamental challenges: (1) \emph{Non-uniqueness}: there are many different eigendecompositions of the same Laplacian, and (2) \emph{Instability}: small perturbations to the Laplacian could result in completely different eigenspaces, leading to unpredictable changes in positional encoding. Despite many attempts to address non-uniqueness, most methods overlook stability, leading to poor generalization on unseen graph structures. We identify the cause of instability to be a ``hard partition'' of eigenspaces. Hence, we introduce Stable and Expressive Positional Encodings (SPE), an architecture for processing eigenvectors that uses eigenvalues to ``softly partition'' eigenspaces. SPE is the first architecture that is (1) provably stable, and (2) universally expressive for basis invariant functions whilst respecting all symmetries of eigenvectors. Besides guaranteed stability, we prove that SPE is at least as expressive as existing methods, and highly capable of counting graph structures. Finally, we evaluate the effectiveness of our method on molecular property prediction, and out-of-distribution generalization tasks, finding improved generalization compared to existing positional encoding methods. Our code is available at \url{https://github.com/Graph-COM/SPE}.

Boyang Zhang, SuPing Wu, Hu Cao et al.

In this paper, we present a spatio-temporal tendency reasoning (STR) network for recovering human body pose and shape from videos. Previous approaches have focused on how to extend 3D human datasets and temporal-based learning to promote accuracy and temporal smoothing. Different from them, our STR aims to learn accurate and natural motion sequences in an unconstrained environment through temporal and spatial tendency and to fully excavate the spatio-temporal features of existing video data. To this end, our STR learns the representation of features in the temporal and spatial dimensions respectively, to concentrate on a more robust representation of spatio-temporal features. More specifically, for efficient temporal modeling, we first propose a temporal tendency reasoning (TTR) module. TTR constructs a time-dimensional hierarchical residual connection representation within a video sequence to effectively reason temporal sequences' tendencies and retain effective dissemination of human information. Meanwhile, for enhancing the spatial representation, we design a spatial tendency enhancing (STE) module to further learns to excite spatially time-frequency domain sensitive features in human motion information representations. Finally, we introduce integration strategies to integrate and refine the spatio-temporal feature representations. Extensive experimental findings on large-scale publically available datasets reveal that our STR remains competitive with the state-of-the-art on three datasets. Our code are available at https://github.com/Changboyang/STR.git.

Amit Roy, Juan Shu, Jia Li et al.

Graph Anomaly Detection (GAD) is a technique used to identify abnormal nodes within graphs, finding applications in network security, fraud detection, social media spam detection, and various other domains. A common method for GAD is Graph Auto-Encoders (GAEs), which encode graph data into node representations and identify anomalies by assessing the reconstruction quality of the graphs based on these representations. However, existing GAE models are primarily optimized for direct link reconstruction, resulting in nodes connected in the graph being clustered in the latent space. As a result, they excel at detecting cluster-type structural anomalies but struggle with more complex structural anomalies that do not conform to clusters. To address this limitation, we propose a novel solution called GAD-NR, a new variant of GAE that incorporates neighborhood reconstruction for graph anomaly detection. GAD-NR aims to reconstruct the entire neighborhood of a node, encompassing the local structure, self-attributes, and neighbor attributes, based on the corresponding node representation. By comparing the neighborhood reconstruction loss between anomalous nodes and normal nodes, GAD-NR can effectively detect any anomalies. Extensive experimentation conducted on six real-world datasets validates the effectiveness of GAD-NR, showcasing significant improvements (by up to 30% in AUC) over state-of-the-art competitors. The source code for GAD-NR is openly available. Importantly, the comparative analysis reveals that the existing methods perform well only in detecting one or two types of anomalies out of the three types studied. In contrast, GAD-NR excels at detecting all three types of anomalies across the datasets, demonstrating its comprehensive anomaly detection capabilities.

Pan Li, Yuyan Wang, Ed H. Chi et al.

Existing aspect extraction methods mostly rely on explicit or ground truth aspect information, or using data mining or machine learning approaches to extract aspects from implicit user feedback such as user reviews. It however remains under-explored how the extracted aspects can help generate more meaningful recommendations to the users. Meanwhile, existing research on aspect-based recommendations often relies on separate aspect extraction models or assumes the aspects are given, without accounting for the fact the optimal set of aspects could be dependent on the recommendation task at hand. In this work, we propose to combine aspect extraction together with aspect-based recommendations in an end-to-end manner, achieving the two goals together in a single framework. For the aspect extraction component, we leverage the recent advances in large language models and design a new prompt learning mechanism to generate aspects for the end recommendation task. For the aspect-based recommendation component, the extracted aspects are concatenated with the usual user and item features used by the recommendation model. The recommendation task mediates the learning of the user embeddings and item embeddings, which are used as soft prompts to generate aspects. Therefore, the extracted aspects are personalized and contextualized by the recommendation task. We showcase the effectiveness of our proposed method through extensive experiments on three industrial datasets, where our proposed framework significantly outperforms state-of-the-art baselines in both the personalized aspect extraction and aspect-based recommendation tasks. In particular, we demonstrate that it is necessary and beneficial to combine the learning of aspect extraction and aspect-based recommendation together. We also conduct extensive ablation studies to understand the contribution of each design component in our framework.

Haoyu Wang, Nan Wu, Hang Yang et al.

Using machine learning to solve combinatorial optimization (CO) problems is challenging, especially when the data is unlabeled. This work proposes an unsupervised learning framework for CO problems. Our framework follows a standard relaxation-plus-rounding approach and adopts neural networks to parameterize the relaxed solutions so that simple back-propagation can train the model end-to-end. Our key contribution is the observation that if the relaxed objective satisfies entry-wise concavity, a low optimization loss guarantees the quality of the final integral solutions. This observation significantly broadens the applicability of the previous framework inspired by Erdos' probabilistic method. In particular, this observation can guide the design of objective models in applications where the objectives are not given explicitly while requiring being modeled in prior. We evaluate our framework by solving a synthetic graph optimization problem, and two real-world applications including resource allocation in circuit design and approximate computing. Our framework largely outperforms the baselines based on naïve relaxation, reinforcement learning, and Gumbel-softmax tricks.

Shikun Liu, Tianchun Li, Yongbin Feng et al.

In many real-world applications, graph-structured data used for training and testing have differences in distribution, such as in high energy physics (HEP) where simulation data used for training may not match real experiments. Graph domain adaptation (GDA) is a method used to address these differences. However, current GDA primarily works by aligning the distributions of node representations output by a single graph neural network encoder shared across the training and testing domains, which may often yield sub-optimal solutions. This work examines different impacts of distribution shifts caused by either graph structure or node attributes and identifies a new type of shift, named conditional structure shift (CSS), which current GDA approaches are provably sub-optimal to deal with. A novel approach, called structural reweighting (StruRW), is proposed to address this issue and is tested on synthetic graphs, four benchmark datasets, and a new application in HEP. StruRW has shown significant performance improvement over the baselines in the settings with large graph structure shifts, and reasonable performance improvement when node attribute shift dominates.

Yuhong Li, Jiajie Li, Cong Han et al.

Neural Architecture Search (NAS) has become a de facto approach in the recent trend of AutoML to design deep neural networks (DNNs). Efficient or near-zero-cost NAS proxies are further proposed to address the demanding computational issues of NAS, where each candidate architecture network only requires one iteration of backpropagation. The values obtained from the proxies are considered the predictions of architecture performance on downstream tasks. However, two significant drawbacks hinder the extended usage of Efficient NAS proxies. (1) Efficient proxies are not adaptive to various search spaces. (2) Efficient proxies are not extensible to multi-modality downstream tasks. Based on the observations, we design a Extensible proxy (Eproxy) that utilizes self-supervised, few-shot training (i.e., 10 iterations of backpropagation) which yields near-zero costs. The key component that makes Eproxy efficient is an untrainable convolution layer termed barrier layer that add the non-linearities to the optimization spaces so that the Eproxy can discriminate the performance of architectures in the early stage. Furthermore, to make Eproxy adaptive to different downstream tasks/search spaces, we propose a Discrete Proxy Search (DPS) to find the optimized training settings for Eproxy with only handful of benchmarked architectures on the target tasks. Our extensive experiments confirm the effectiveness of both Eproxy and Eproxy+DPS. Code is available at https://github.com/leeyeehoo/GenNAS-Zero.

Yang Hu, Xiyuan Wang, Zhouchen Lin et al.

Link prediction is one important application of graph neural networks (GNNs). Most existing GNNs for link prediction are based on one-dimensional Weisfeiler-Lehman (1-WL) test. 1-WL-GNNs first compute node representations by iteratively passing neighboring node features to the center, and then obtain link representations by aggregating the pairwise node representations. As pointed out by previous works, this two-step procedure results in low discriminating power, as 1-WL-GNNs by nature learn node-level representations instead of link-level. In this paper, we study a completely different approach which can directly obtain node pair (link) representations based on \textit{two-dimensional Weisfeiler-Lehman (2-WL) tests}. 2-WL tests directly use links (2-tuples) as message passing units instead of nodes, and thus can directly obtain link representations. We theoretically analyze the expressive power of 2-WL tests to discriminate non-isomorphic links, and prove their superior link discriminating power than 1-WL. Based on different 2-WL variants, we propose a series of novel 2-WL-GNN models for link prediction. Experiments on a wide range of real-world datasets demonstrate their competitive performance to state-of-the-art baselines and superiority over plain 1-WL-GNNs.

Eli Chien, Wei-Ning Chen, Chao Pan et al.

GNNs can inadvertently expose sensitive user information and interactions through their model predictions. To address these privacy concerns, Differential Privacy (DP) protocols are employed to control the trade-off between provable privacy protection and model utility. Applying standard DP approaches to GNNs directly is not advisable due to two main reasons. First, the prediction of node labels, which relies on neighboring node attributes through graph convolutions, can lead to privacy leakage. Second, in practical applications, the privacy requirements for node attributes and graph topology may differ. In the latter setting, existing DP-GNN models fail to provide multigranular trade-offs between graph topology privacy, node attribute privacy, and GNN utility. To address both limitations, we propose a new framework termed Graph Differential Privacy (GDP), specifically tailored to graph learning. GDP ensures both provably private model parameters as well as private predictions. Additionally, we describe a novel unified notion of graph dataset adjacency to analyze the properties of GDP for different levels of graph topology privacy. Our findings reveal that DP-GNNs, which rely on graph convolutions, not only fail to meet the requirements for multigranular graph topology privacy but also necessitate the injection of DP noise that scales at least linearly with the maximum node degree. In contrast, our proposed Differentially Private Decoupled Graph Convolutions (DPDGCs) represent a more flexible and efficient alternative to graph convolutions that still provides the necessary guarantees of GDP. To validate our approach, we conducted extensive experiments on seven node classification benchmarking and illustrative synthetic datasets. The results demonstrate that DPDGCs significantly outperform existing DP-GNNs in terms of privacy-utility trade-offs.

Pan Li, Yuyan Wang, Ed H. Chi et al.

Recommending novel content, which expands user horizons by introducing them to new interests, has been shown to improve users' long-term experience on recommendation platforms \cite{chen2021values}. Users however are not constantly looking to explore novel content. It is therefore crucial to understand their novelty-seeking intent and adjust the recommendation policy accordingly. Most existing literature models a user's propensity to choose novel content or to prefer a more diverse set of recommendations at individual interactions. Hierarchical structure, on the other hand, exists in a user's novelty-seeking intent, which is manifested as a static and intrinsic user preference for seeking novelty along with a dynamic session-based propensity. To this end, we propose a novel hierarchical reinforcement learning-based method to model the hierarchical user novelty-seeking intent, and to adapt the recommendation policy accordingly based on the extracted user novelty-seeking propensity. We further incorporate diversity and novelty-related measurement in the reward function of the hierarchical RL (HRL) agent to encourage user exploration \cite{chen2021values}. We demonstrate the benefits of explicitly modeling hierarchical user novelty-seeking intent in recommendations through extensive experiments on simulated and real-world datasets. In particular, we demonstrate that the effectiveness of our proposed hierarchical RL-based method lies in its ability to capture such hierarchically-structured intent. As a result, the proposed HRL model achieves superior performance on several public datasets, compared with state-of-art baselines.

Haoyu Wang, Pan Li

A general framework of unsupervised learning for combinatorial optimization (CO) is to train a neural network (NN) whose output gives a problem solution by directly optimizing the CO objective. Albeit with some advantages over traditional solvers, the current framework optimizes an averaged performance over the distribution of historical problem instances, which misaligns with the actual goal of CO that looks for a good solution to every future encountered instance. With this observation, we propose a new objective of unsupervised learning for CO where the goal of learning is to search for good initialization for future problem instances rather than give direct solutions. We propose a meta-learning-based training pipeline for this new objective. Our method achieves good empirical performance. We observe that even just the initial solution given by our model before fine-tuning can significantly outperform the baselines under various evaluation settings including evaluation across multiple datasets, and the case with big shifts in the problem scale. The reason we conjecture is that meta-learning-based training lets the model be loosely tied to each local optima for a training instance while being more adaptive to the changes of optimization landscapes across instances.

Rongzhe Wei, Haoteng Yin, Junteng Jia et al.

Graph neural networks (GNNs) have shown superiority in many prediction tasks over graphs due to their impressive capability of capturing nonlinear relations in graph-structured data. However, for node classification tasks, often, only marginal improvement of GNNs over their linear counterparts has been observed. Previous works provide very few understandings of this phenomenon. In this work, we resort to Bayesian learning to deeply investigate the functions of non-linearity in GNNs for node classification tasks. Given a graph generated from the statistical model CSBM, we observe that the max-a-posterior estimation of a node label given its own and neighbors' attributes consists of two types of non-linearity, a possibly non-linear transformation of node attributes and a ReLU-activated feature aggregation from neighbors. The latter surprisingly matches the type of non-linearity used in many GNN models. By further imposing Gaussian assumption on node attributes, we prove that the superiority of those ReLU activations is only significant when the node attributes are far more informative than the graph structure, which nicely matches many previous empirical observations. A similar argument can be achieved when there is a distribution shift of node attributes between the training and testing datasets. Finally, we verify our theory on both synthetic and real-world networks.

Jiajun Zhu, Ying Chen, Peihao Wang et al.

Graph foundation models (GFMs) aim to reuse a single backbone across diverse graph domains, yet their transfer is often uneven and can exhibit negative transfer. While most prior work improves transfer through architectural or adaptation choices, we ask a data-centric question: which properties of two graph domains determine how much a fixed representation model changes its outputs? Using a graphon-based continuous limit for dense graphs, we show that for both set-based and message-passing tokenizations, any Lipschitz backbone admits an explicit decomposition of cross-domain output shift into (i) graph-specific finite-sample approximation terms and (ii) an intrinsic, relabeling-invariant domain discrepancy capturing structural mismatch. A key ingredient is positional-encoding (PE) stability: we establish stability guarantees for spectral PEs and highlight contrasting behaviors of eigenvector- versus subspace-based PEs. Experiments on synthetic and real graphs validate the theory and translate the decomposition into guidance for data curation in GFM transfer.

Song Lyu, Zheng Lin, Guanqiao Qu et al.

Split learning (SL) has emerged as a promising approach for model training without revealing the raw data samples from the data owners. However, traditional SL inevitably leaks label privacy as the tail model (with the last layers) should be placed on the server. To overcome this limitation, one promising solution is to utilize U-shaped architecture to leave both early layers and last layers on the user side. In this paper, we develop a novel parallel U-shaped split learning and devise the optimal resource optimization scheme to improve the performance of edge networks. In the proposed framework, multiple users communicate with an edge server for SL. We analyze the end-to-end delay of each client during the training process and design an efficient resource allocation algorithm, called LSCRA, which finds the optimal computing resource allocation and split layers. Our experimental results show the effectiveness of LSCRA and that U-shaped parallel split learning can achieve a similar performance with other SL baselines while preserving label privacy. Index Terms: U-shaped network, split learning, label privacy, resource allocation, 5G/6G edge networks.

Yinan Huang, Haoyu Wang, Pan Li

Positional encodings (PEs) are essential for building powerful and expressive graph neural networks and graph transformers, as they effectively capture the relative spatial relationships between nodes. Although extensive research has been devoted to PEs in undirected graphs, PEs for directed graphs remain relatively unexplored. This work seeks to address this gap. We first introduce the notion of Walk Profile, a generalization of walk-counting sequences for directed graphs. A walk profile encompasses numerous structural features crucial for directed graph-relevant applications, such as program analysis and circuit performance prediction. We identify the limitations of existing PE methods in representing walk profiles and propose a novel Multi-q Magnetic Laplacian PE, which extends the Magnetic Laplacian eigenvector-based PE by incorporating multiple potential factors. The new PE can provably express walk profiles. Furthermore, we generalize prior basis-invariant neural networks to enable the stable use of the new PE in the complex domain. Our numerical experiments validate the expressiveness of the proposed PEs and demonstrate their effectiveness in solving sorting network satisfiability and performing well on general circuit benchmarks. Our code is available at https://github.com/Graph-COM/Multi-q-Maglap.

Mufei Li, Eleonora Kreačić, Vamsi K. Potluru et al. · gatech

Large-scale graphs with node attributes are increasingly common in various real-world applications. Creating synthetic, attribute-rich graphs that mirror real-world examples is crucial, especially for sharing graph data for analysis and developing learning models when original data is restricted to be shared. Traditional graph generation methods are limited in their capacity to handle these complex structures. Recent advances in diffusion models have shown potential in generating graph structures without attributes and smaller molecular graphs. However, these models face challenges in generating large attributed graphs due to the complex attribute-structure correlations and the large size of these graphs. This paper introduces a novel diffusion model, GraphMaker, specifically designed for generating large attributed graphs. We explore various combinations of node attribute and graph structure generation processes, finding that an asynchronous approach more effectively captures the intricate attribute-structure correlations. We also address scalability issues through edge mini-batching generation. To demonstrate the practicality of our approach in graph data dissemination, we introduce a new evaluation pipeline. The evaluation demonstrates that synthetic graphs generated by GraphMaker can be used to develop competitive graph machine learning models for the tasks defined over the original graphs without actually accessing these graphs, while many leading graph generation methods fall short in this evaluation.

Cai Zhou, Zijie Chen, Zian Li et al.

Many generative tasks in chemistry and science involve distributions invariant to group symmetries (e.g., permutation and rotation). A common strategy enforces invariance and equivariance through architectural constraints such as equivariant denoisers and invariant priors. In this paper, we challenge this tradition through the alternative canonicalization perspective: first map each sample to an orbit representative with a canonical pose or order, train an unconstrained (non-equivariant) diffusion or flow model on the canonical slice, and finally recover the invariant distribution by sampling a random symmetry transform at generation time. Building on a formal quotient-space perspective, our work provides a comprehensive theory of canonical diffusion by proving: (i) the correctness, universality and superior expressivity of canonical generative models over invariant targets; (ii) canonicalization accelerates training by removing diffusion score complexity induced by group mixtures and reducing conditional variance in flow matching. We then show that aligned priors and optimal transport act complementarily with canonicalization and further improves training efficiency. We instantiate the framework for molecular graph generation under $S_n \times SE(3)$ symmetries. By leveraging geometric spectra-based canonicalization and mild positional encodings, canonical diffusion significantly outperforms equivariant baselines in 3D molecule generation tasks, with similar or even less computation. Moreover, with a novel architecture Canon, CanonFlow achieves state-of-the-art performance on the challenging GEOM-DRUG dataset, and the advantage remains large in few-step generation.

Haoteng Yin, Muhan Zhang, Jianguo Wang et al.

Subgraph-based graph representation learning (SGRL) has recently emerged as a powerful tool in many prediction tasks on graphs due to its advantages in model expressiveness and generalization ability. Most previous SGRL models face computational challenges associated with the high cost of subgraph extraction for each training or test query. Recently, SUREL was proposed to accelerate SGRL, which samples random walks offline and joins these walks online as a proxy of subgraph for representation learning. Thanks to the reusability of sampled walks across different queries, SUREL achieves state-of-the-art performance in terms of scalability and prediction accuracy. However, SUREL still suffers from high computational overhead caused by node duplication in sampled walks. In this work, we propose a novel framework SUREL+ that upgrades SUREL by using node sets instead of walks to represent subgraphs. This set-based representation eliminates repeated nodes by definition but can also be irregular in size. To address this issue, we design a customized sparse data structure to efficiently store and access node sets and provide a specialized operator to join them in parallel batches. SUREL+ is modularized to support multiple types of set samplers, structural features, and neural encoders to complement the structural information loss after the reduction from walks to sets. Extensive experiments have been performed to validate SUREL+ in the prediction tasks of links, relation types, and higher-order patterns. SUREL+ achieves 3-11$\times$ speedups of SUREL while maintaining comparable or even better prediction performance; compared to other SGRL baselines, SUREL+ achieves $\sim$20$\times$ speedups and significantly improves the prediction accuracy.

Peizhuo Lv, Pan Li, Shenchen Zhu et al.

Recent years have witnessed tremendous success in Self-Supervised Learning (SSL), which has been widely utilized to facilitate various downstream tasks in Computer Vision (CV) and Natural Language Processing (NLP) domains. However, attackers may steal such SSL models and commercialize them for profit, making it crucial to verify the ownership of the SSL models. Most existing ownership protection solutions (e.g., backdoor-based watermarks) are designed for supervised learning models and cannot be used directly since they require that the models' downstream tasks and target labels be known and available during watermark embedding, which is not always possible in the domain of SSL. To address such a problem, especially when downstream tasks are diverse and unknown during watermark embedding, we propose a novel black-box watermarking solution, named SSL-WM, for verifying the ownership of SSL models. SSL-WM maps watermarked inputs of the protected encoders into an invariant representation space, which causes any downstream classifier to produce expected behavior, thus allowing the detection of embedded watermarks. We evaluate SSL-WM on numerous tasks, such as CV and NLP, using different SSL models both contrastive-based and generative-based. Experimental results demonstrate that SSL-WM can effectively verify the ownership of stolen SSL models in various downstream tasks. Furthermore, SSL-WM is robust against model fine-tuning, pruning, and input preprocessing attacks. Lastly, SSL-WM can also evade detection from evaluated watermark detection approaches, demonstrating its promising application in protecting the ownership of SSL models.

Pan Li, Yanwei Fu, Shaogang Gong

Machine learning classifiers' capability is largely dependent on the scale of available training data and limited by the model overfitting in data-scarce learning tasks. To address this problem, this work proposes a novel framework of Meta Functional Learning (MFL) by meta-learning a generalisable functional model from data-rich tasks whilst simultaneously regularising knowledge transfer to data-scarce tasks. The MFL computes meta-knowledge on functional regularisation generalisable to different learning tasks by which functional training on limited labelled data promotes more discriminative functions to be learned. Based on this framework, we formulate three variants of MFL: MFL with Prototypes (MFL-P) which learns a functional by auxiliary prototypes, Composite MFL (ComMFL) that transfers knowledge from both functional space and representational space, and MFL with Iterative Updates (MFL-IU) which improves knowledge transfer regularisation from MFL by progressively learning the functional regularisation in knowledge transfer. Moreover, we generalise these variants for knowledge transfer regularisation from binary classifiers to multi-class classifiers. Extensive experiments on two few-shot learning scenarios, Few-Shot Learning (FSL) and Cross-Domain Few-Shot Learning (CD-FSL), show that meta functional learning for knowledge transfer regularisation can improve FSL classifiers.

Peihao Wang, Shenghao Yang, Shu Li et al.

Set representation has become ubiquitous in deep learning for modeling the inductive bias of neural networks that are insensitive to the input order. DeepSets is the most widely used neural network architecture for set representation. It involves embedding each set element into a latent space with dimension $L$, followed by a sum pooling to obtain a whole-set embedding, and finally mapping the whole-set embedding to the output. In this work, we investigate the impact of the dimension $L$ on the expressive power of DeepSets. Previous analyses either oversimplified high-dimensional features to be one-dimensional features or were limited to analytic activations, thereby diverging from practical use or resulting in $L$ that grows exponentially with the set size $N$ and feature dimension $D$. To investigate the minimal value of $L$ that achieves sufficient expressive power, we present two set-element embedding layers: (a) linear + power activation (LP) and (b) linear + exponential activations (LE). We demonstrate that $L$ being poly$(N, D)$ is sufficient for set representation using both embedding layers. We also provide a lower bound of $L$ for the LP embedding layer. Furthermore, we extend our results to permutation-equivariant set functions and the complex field.

Xiyuan Wang, Pan Li, Muhan Zhang

In this paper, we study using graph neural networks (GNNs) for \textit{multi-node representation learning}, where a representation for a set of more than one node (such as a link) is to be learned. Existing GNNs are mainly designed to learn single-node representations. When used for multi-node representation learning, a common practice is to directly aggregate the single-node representations obtained by a GNN. In this paper, we show a fundamental limitation of such an approach, namely the inability to capture the dependence among multiple nodes in the node set. A straightforward solution is to distinguish target nodes from others. Formalizing this idea, we propose \text{labeling trick}, which first labels nodes in the graph according to their relationships with the target node set before applying a GNN and then aggregates node representations obtained in the labeled graph for multi-node representations. Besides node sets in graphs, we also extend labeling tricks to posets, subsets and hypergraphs. Experiments verify that the labeling trick technique can boost GNNs on various tasks, including undirected link prediction, directed link prediction, hyperedge prediction, and subgraph prediction. Our work explains the superior performance of previous node-labeling-based methods and establishes a theoretical foundation for using GNNs for multi-node representation learning.

Haoyu Wang, Yuxin Chen, Liang Luo et al.

Multi-turn human-AI collaboration is fundamental to deploying interactive services such as adaptive tutoring, conversational recommendation, and professional consultation. However, optimizing these interactions via reinforcement learning is hindered by the sparsity of verifiable intermediate rewards and the high stochasticity of user responses. To address these challenges, we introduce Implicit Turn-wise Policy Optimization (ITPO). ITPO leverages an implicit process reward model to derive fine-grained, turn-wise process rewards from sparse outcome signals. Unlike volatile token-level rewards, these turn-level signals exhibit superior robustness and may utilize a normalization mechanism to further enhance training stability. We evaluate ITPO across three representative multi-turn collaborative tasks: math tutoring, document writing, and medical recommendation. Empirical results demonstrate that ITPO, when combined with PPO, GRPO, or RLOO, consistently achieves improved convergence than existing baselines. Elaborate trajectory analysis confirms that ITPO infers turn-wise preferences that are semantically aligned with human judgment. Code is publicly available at https://github.com/Graph-COM/ITPO.

Xinjie Shen, Rongzhe Wei, Peizhi Niu et al.

Hidden malicious intent in multi-turn dialogue poses a growing threat to deployed large language models (LLMs). Rather than exposing a harmful objective in a single prompt, increasingly capable attackers can distribute their intent across multiple benign-looking turns. Recent studies show that even modern commercial models with advanced guardrails remain vulnerable to such attacks despite advances in safety alignment and external guardrails. In this work, we address this challenge by detecting the earliest turn at which delivering the candidate response would make the accumulated interaction sufficient to enable harmful action. This objective requires precise turn-level intervention that identifies the harm-enabling closure point while avoiding premature refusal of benign exploratory conversations. To further support training and evaluation, we construct the Multi-Turn Intent Dataset (MTID), which contains branching attack rollouts, matched benign hard negatives, and annotations of the earliest harm-enabling turns. We show that MTID helps enable a turn-level monitor TurnGate, which substantially outperforms existing baselines in harmful-intent detection while maintaining low over-refusal rates. TurnGate further generalizes across domains, attacker pipelines, and target models. Our code is available at https://github.com/Graph-COM/TurnGate.

Shuang Wu, Mingxuan Zhang, Yuantong Li et al.

Learning on Graphs (LoG) is widely used in multi-client systems when each client has insufficient local data, and multiple clients have to share their raw data to learn a model of good quality. One scenario is to recommend items to clients with limited historical data and sharing similar preferences with other clients in a social network. On the other hand, due to the increasing demands for the protection of clients' data privacy, Federated Learning (FL) has been widely adopted: FL requires models to be trained in a multi-client system and restricts sharing of raw data among clients. The underlying potential data-sharing conflict between LoG and FL is under-explored and how to benefit from both sides is a promising problem. In this work, we first formulate the Graph Federated Learning (GFL) problem that unifies LoG and FL in multi-client systems and then propose sharing hidden representation instead of the raw data of neighbors to protect data privacy as a solution. To overcome the biased gradient problem in GFL, we provide a gradient estimation method and its convergence analysis under the non-convex objective. In experiments, we evaluate our method in classification tasks on graphs. Our experiment shows a good match between our theory and the practice.

Deyu Zou, Yongqiang Chen, Fan Feng et al. · gatech

Reinforcement learning (RL) with outcome-based rewards has achieved significant success in training large language model (LLM) agents for complex reasoning tasks. However, in active reasoning where agents need to strategically ask questions to acquire task-relevant information, we find that LLM agents trained with RL often suffer from information self-locking: the agent ceases to ask informative questions and struggles to internalize already-obtained information. To understand the phenomenon, we decompose active reasoning into two core capabilities: Action Selection (AS), which determines the observation stream through queries, and Belief Tracking (BT), which updates the agent's belief based on collected evidence. We show that deficient AS and BT capabilities will limit the information exploration during RL training. Furthermore, insufficient exploration in turn hinders the improvement of AS and BT, creating a feedback loop that locks the agent in a low-information regime. To resolve the issue, we propose a simple yet effective approach that reallocates the learning signal by injecting easy- to-obtain directional critiques to help the agent escape self-locking. Extensive experiments with 7 datasets show that our approach significantly mitigates the information self-locking, bringing up to 60% improvements.

Rongzhe Wei, Eleonora Kreačić, Haoyu Wang et al.

Privacy concerns have led to a surge in the creation of synthetic datasets, with diffusion models emerging as a promising avenue. Although prior studies have performed empirical evaluations on these models, there has been a gap in providing a mathematical characterization of their privacy-preserving capabilities. To address this, we present the pioneering theoretical exploration of the privacy preservation inherent in discrete diffusion models (DDMs) for discrete dataset generation. Focusing on per-instance differential privacy (pDP), our framework elucidates the potential privacy leakage for each data point in a given training dataset, offering insights into how the privacy loss of each point correlates with the dataset's distribution. Our bounds also show that training with $s$-sized data points leads to a surge in privacy leakage from $(ε, O(\frac{1}{s^2ε}))$-pDP to $(ε, O(\frac{1}{sε}))$-pDP of the DDM during the transition from the pure noise to the synthetic clean data phase, and a faster decay in diffusion coefficients amplifies the privacy guarantee. Finally, we empirically verify our theoretical findings on both synthetic and real-world datasets.

Pan Li, Peizhuo Lv, Shenchen Zhu et al.

Unlike traditional static deep neural networks (DNNs), dynamic neural networks (NNs) adjust their structures or parameters to different inputs to guarantee accuracy and computational efficiency. Meanwhile, it has been an emerging research area in deep learning recently. Although traditional static DNNs are vulnerable to the membership inference attack (MIA) , which aims to infer whether a particular point was used to train the model, little is known about how such an attack performs on the dynamic NNs. In this paper, we propose a novel MI attack against dynamic NNs, leveraging the unique policy networks mechanism of dynamic NNs to increase the effectiveness of membership inference. We conducted extensive experiments using two dynamic NNs, i.e., GaterNet, BlockDrop, on four mainstream image classification tasks, i.e., CIFAR-10, CIFAR-100, STL-10, and GTSRB. The evaluation results demonstrate that the control-flow information can significantly promote the MIA. Based on backbone-finetuning and information-fusion, our method achieves better results than baseline attack and traditional attack using intermediate information.

Yinan Huang, Hans Hao-Hsun Hsu, Junran Wang et al.

Sequential prediction from streaming observations is a fundamental problem in stochastic dynamical systems, where inherent uncertainty often leads to multiple plausible futures. While diffusion and flow-matching models are capable of modeling complex, multi-modal trajectories, their deployment in real-time streaming environments typically relies on repeated sampling from a non-informative initial distribution, incurring substantial inference latency and potential system backlogs. In this work, we introduce Sequential Flow Matching, a principled framework grounded in Bayesian filtering. By treating streaming inference as learning a probability flow that transports the predictive distribution from one time step to the next, our approach naturally aligns with the recursive structure of Bayesian belief updates. We provide theoretical justification that initializing generation from the previous posterior offers a principled warm start that can accelerate sampling compared to naïve re-sampling. Across a wide range of forecasting, decision-making and state estimation tasks, our method achieves performance competitive with full-step diffusion while requiring only one or very few sampling steps, therefore with faster sampling. It suggests that framing sequential inference via Bayesian filtering provides a new and principled perspective towards efficient real-time deployment of flow-based models. Our code is available at https://github.com/Graph-COM/Sequential\_Flow\_Matching.

Haoyu Wang, Jialin Liu, Xiaohan Chen et al.

Mixed-integer linear programming (MILP) stands as a notable NP-hard problem pivotal to numerous crucial industrial applications. The development of effective algorithms, the tuning of solvers, and the training of machine learning models for MILP resolution all hinge on access to extensive, diverse, and representative data. Yet compared to the abundant naturally occurring data in image and text realms, MILP is markedly data deficient, underscoring the vital role of synthetic MILP generation. We present DIG-MILP, a deep generative framework based on variational auto-encoder (VAE), adept at extracting deep-level structural features from highly limited MILP data and producing instances that closely mirror the target data. Notably, by leveraging the MILP duality, DIG-MILP guarantees a correct and complete generation space as well as ensures the boundedness and feasibility of the generated instances. Our empirical study highlights the novelty and quality of the instances generated by DIG-MILP through two distinct downstream tasks: (S1) Data sharing, where solver solution times correlate highly positive between original and DIG-MILP-generated instances, allowing data sharing for solver tuning without publishing the original data; (S2) Data Augmentation, wherein the DIG-MILP-generated instances bolster the generalization performance of machine learning models tasked with resolving MILP problems.

Peihao Wang, Shan Yang, Xijun Wang et al.

Associative memory has long underpinned the design of sequential models. Beyond recall, humans reason by projecting future states and selecting goal-directed actions, a capability that modern language models increasingly require but do not natively encode. While prior work uses reinforcement learning or test-time training, planning remains external to the model architecture. We formulate reasoning as optimal control and introduce the Test-Time Control (TTC) layer, which performs finite-horizon LQR planning over latent states at inference time, represents a value function within neural architectures, and leverages it as the nested objective to enable planning before prediction. To ensure scalability, we derive a hardware-efficient LQR solver based on a symplectic formulation and implement it as a fused CUDA kernel, enabling parallel execution with minimal overhead. Integrated as an adapter into pretrained LLMs, TTC layers improve mathematical reasoning performance by up to +27.8% on MATH-500 and 2-3x Pass@8 improvements on AMC and AIME, demonstrating that embedding optimal control as an architectural component provides an effective and scalable mechanism for reasoning beyond test-time training.

Chen Hu, Haikuo Du, Heng Wang et al.

As LLMs shift toward autonomous agents, Deep Research has emerged as a pivotal metric. However, existing academic benchmarks like BrowseComp often fail to meet real-world demands for open-ended research, which requires robust skills in intent recognition, long-horizon decision-making, and cross-source verification. To address this, we introduce Step-DeepResearch, a cost-effective, end-to-end agent. We propose a Data Synthesis Strategy Based on Atomic Capabilities to reinforce planning and report writing, combined with a progressive training path from agentic mid-training to SFT and RL. Enhanced by a Checklist-style Judger, this approach significantly improves robustness. Furthermore, to bridge the evaluation gap in the Chinese domain, we establish ADR-Bench for realistic deep research scenarios. Experimental results show that Step-DeepResearch (32B) scores 61.4% on Scale AI Research Rubrics. On ADR-Bench, it significantly outperforms comparable models and rivals SOTA closed-source models like OpenAI and Gemini DeepResearch. These findings prove that refined training enables medium-sized models to achieve expert-level capabilities at industry-leading cost-efficiency.

Tianci Liu, Haoyu Wang, Feijie Wu et al.

Fair machine learning seeks to mitigate model prediction bias against certain demographic subgroups such as elder and female. Recently, fair representation learning (FRL) trained by deep neural networks has demonstrated superior performance, whereby representations containing no demographic information are inferred from the data and then used as the input to classification or other downstream tasks. Despite the development of FRL methods, their vulnerability under data poisoning attack, a popular protocol to benchmark model robustness under adversarial scenarios, is under-explored. Data poisoning attacks have been developed for classical fair machine learning methods which incorporate fairness constraints into shallow-model classifiers. Nonetheless, these attacks fall short in FRL due to notably different fairness goals and model architectures. This work proposes the first data poisoning framework attacking FRL. We induce the model to output unfair representations that contain as much demographic information as possible by injecting carefully crafted poisoning samples into the training data. This attack entails a prohibitive bilevel optimization, wherefore an effective approximated solution is proposed. A theoretical analysis on the needed number of poisoning samples is derived and sheds light on defending against the attack. Experiments on benchmark fairness datasets and state-of-the-art fair representation learning models demonstrate the superiority of our attack.

Yuyan Wang, Pan Li, Minmin Chen

Recommender systems are central to digital platforms, yet they face a fundamental trade-off between accuracy and explainability. Black-box models achieve strong performance but lack interpretability needed for trust and adoption. Existing explainable AI approaches either treat explanations as post-hoc or at the cost of accuracy. We challenge this view, proposing that explanations, when designed as an integral component of a system and aligned with prediction outcomes, can improve both interpretability and performance. We introduce RecPIE (Recommendation with Prediction-Informed Explanations), a framework that jointly optimizes recommendation predictions and natural-language explanations generated by LLMs. RecPIE embeds explanation generation into the learning loop: predictions guide explanation generation (prediction-informed explanations), which are fed back to refine subsequent predictions (explanation-informed predictions) via alternating training. The LLM is fine-tuned using LoRA and reinforcement learning with a customized reward derived from recommendation accuracy. Drawing on multi-environment statistical learning theory, we formally ground why explanation generation and prediction can be mutually reinforcing. We evaluate RecPIE on large-scale point-of-interest recommendation data from Google Maps, where user preferences span diverse place categories. RecPIE improves predictive accuracy by 3-4% over state-of-the-art baselines and matches the best performing model using only 12% of the training data. In human evaluations with 566 participants, RecPIE explanations are preferred 61.5% of the time (versus 16.6% for the best baseline) and rated closer to human-generated explanations. These results reframe explainability not as a constraint on performance but as a design lever for improving AI systems, with implications for trust, data efficiency, and marketplace deployment.

Chenyi Xu, Yihao Wu, Liqi Yan et al.

Recovering a dynamic 3D scene from a long monocular video is crucial for dense geometry, camera motion, and temporal correspondence to remain consistent in a shared coordinate system. Existing methods face two key challenges: (1) feed-forward reconstruction models provide accurate local predictions but are limited to short clips, and (2) long-range trackers preserve correspondences without producing dense sequence-level reconstruction. This paper presents LongDPM, a novel overlap-aware framework for scalable long-range monocular dynamic reconstruction. First, LongDPM processes long videos in overlapping chunks, keeping inference memory bounded by the chunk length. Second, it connects chunk-local coordinate systems through confidence-weighted registration with static-aware overlap abstraction. Third, it associates dynamic identities across chunk boundaries and fuses matched trajectories to recover coherent long-range 3D motion. Experimental results demonstrate that LongDPM achieves superior long-range reconstruction and tracking performance, reducing dense tracking EPE over V-DPM on PointOdyssey, Kubric-F, and Kubric-G, while obtaining the best TUM-dynamics ATE for camera pose estimation.

Siqi Miao, Zhiyuan Lu, Mia Liu et al.

This study introduces a novel transformer model optimized for large-scale point cloud processing in scientific domains such as high-energy physics (HEP) and astrophysics. Addressing the limitations of graph neural networks and standard transformers, our model integrates local inductive bias and achieves near-linear complexity with hardware-friendly regular operations. One contribution of this work is the quantitative analysis of the error-complexity tradeoff of various sparsification techniques for building efficient transformers. Our findings highlight the superiority of using locality-sensitive hashing (LSH), especially OR & AND-construction LSH, in kernel approximation for large-scale point cloud data with local inductive bias. Based on this finding, we propose LSH-based Efficient Point Transformer (HEPT), which combines E$^2$LSH with OR & AND constructions and is built upon regular computations. HEPT demonstrates remarkable performance on two critical yet time-consuming HEP tasks, significantly outperforming existing GNNs and transformers in accuracy and computational speed, marking a significant advancement in geometric deep learning and large-scale scientific data processing. Our code is available at https://github.com/Graph-COM/HEPT.

Kexin Zhang, Shuhan Liu, Song Wang et al.

Distribution shifts on graphs -- the discrepancies in data distribution between training and employing a graph machine learning model -- are ubiquitous and often unavoidable in real-world scenarios. These shifts may severely deteriorate model performance, posing significant challenges for reliable graph machine learning. Consequently, there has been a surge in research on graph machine learning under distribution shifts, aiming to train models to achieve satisfactory performance on out-of-distribution (OOD) test data. In our survey, we provide an up-to-date and forward-looking review of deep graph learning under distribution shifts. Specifically, we cover three primary scenarios: graph OOD generalization, training-time graph OOD adaptation, and test-time graph OOD adaptation. We begin by formally formulating the problems and discussing various types of distribution shifts that can affect graph learning, such as covariate shifts and concept shifts. To provide a better understanding of the literature, we introduce a systematic taxonomy that classifies existing methods into model-centric and data-centric approaches, investigating the techniques used in each category. We also summarize commonly used datasets in this research area to facilitate further investigation. Finally, we point out promising research directions and the corresponding challenges to encourage further study in this vital domain. We also provide a continuously updated reading list at https://github.com/kaize0409/Awesome-Graph-OOD.

Peihao Wang, Ruisi Cai, Yuehao Wang et al.

Structured State Space Models (SSMs) have emerged as alternatives to transformers. While SSMs are often regarded as effective in capturing long-sequence dependencies, we rigorously demonstrate that they are inherently limited by strong recency bias. Our empirical studies also reveal that this bias impairs the models' ability to recall distant information and introduces robustness issues. Our scaling experiments then discovered that deeper structures in SSMs can facilitate the learning of long contexts. However, subsequent theoretical analysis reveals that as SSMs increase in depth, they exhibit another inevitable tendency toward over-smoothing, e.g., token representations becoming increasingly indistinguishable. This fundamental dilemma between recency and over-smoothing hinders the scalability of existing SSMs. Inspired by our theoretical findings, we propose to polarize two channels of the state transition matrices in SSMs, setting them to zero and one, respectively, simultaneously addressing recency bias and over-smoothing. Experiments demonstrate that our polarization technique consistently enhances the associative recall accuracy of long-range tokens and unlocks SSMs to benefit further from deeper architectures. All source codes are released at https://github.com/VITA-Group/SSM-Bottleneck.

Anshul Ahluwalia, Payman Behnam, Rohit Das et al.

Recent advancements in Graph Neural Networks (GNNs) have led to increased model sizes to enhance their capacity and accuracy. Such large models incur high memory usage, latency, and computational costs, thereby restricting their inference deployment. GNN compression techniques compress large GNNs into smaller ones with negligible accuracy loss. One of the most promising compression techniques is knowledge distillation (KD). However, most KD approaches for GNNs only consider the outputs of the last layers and do not consider the outputs of the intermediate layers of the GNNs. The intermediate layers may contain important inductive biases indicated by the graph structure and embeddings. Ignoring these layers may lead to a high accuracy drop, especially when the compression ratio is high. To address these shortcomings, we propose a novel KD approach for GNN compression that we call Structure and Embedding Distillation with Attention (STRIDE). STRIDE utilizes attention to identify important intermediate teacher-student layer pairs and focuses on using those pairs to align graph structure and node embeddings. We evaluate STRIDE on several datasets, such as OGBN-Mag and OGBN-Arxiv, using different model architectures, including GCNIIs, RGCNs, and GraphSAGE. On average, STRIDE achieves a 2.13% increase in accuracy with a 32.3X compression ratio on OGBN-Mag, a large graph dataset, compared to state-of-the-art approaches. On smaller datasets (e.g., Pubmed), STRIDE achieves up to a 141X compression ratio with the same accuracy as state-of-the-art approaches. These results highlight the effectiveness of focusing on intermediate-layer knowledge to obtain compact, accurate, and practical GNN models.

Deyu Zou, Shikun Liu, Siqi Miao et al.

Geometric deep learning (GDL) has gained significant attention in scientific fields, for its proficiency in modeling data with intricate geometric structures. However, very few works have delved into its capability of tackling the distribution shift problem, a prevalent challenge in many applications. To bridge this gap, we propose GeSS, a comprehensive benchmark designed for evaluating the performance of GDL models in scientific scenarios with distribution shifts. Our evaluation datasets cover diverse scientific domains from particle physics, materials science to biochemistry, and encapsulate a broad spectrum of distribution shifts including conditional, covariate, and concept shifts. Furthermore, we study three levels of information access from the out-of-distribution (OOD) test data, including no OOD information, only unlabeled OOD data, and OOD data with a few labels. Overall, our benchmark results in 30 different experiment settings, and evaluates 3 GDL backbones and 11 learning algorithms in each setting. A thorough analysis of the evaluation results is provided, poised to illuminate insights for GDL researchers and domain practitioners who are to use GDL in their applications.

Yao Fu, Xianxuan Long, Runchao Li et al.

Quantization enables efficient deployment of large language models (LLMs) in resource-constrained environments by significantly reducing memory and computation costs. While quantized LLMs often maintain performance on perplexity and zero-shot tasks, their impact on truthfulness-whether generating truthful or deceptive responses-remains largely unexplored. In this work, we introduce TruthfulnessEval, a comprehensive evaluation framework for assessing the truthfulness of quantized LLMs across three dimensions: (1) Truthfulness on Logical Reasoning; (2) Truthfulness on Common Sense; and (3) Truthfulness on Imitative Falsehoods. Using this framework, we examine mainstream quantization techniques (ranging from 4-bit to extreme 2-bit) across several open-source LLMs. Surprisingly, we find that while quantized models retain internally truthful representations, they are more susceptible to producing false outputs under misleading prompts. To probe this vulnerability, we test 15 rephrased variants of "honest", "neutral" and "deceptive" prompts and observe that "deceptive" prompts can override truth-consistent behavior, whereas "honest" and "neutral" prompts maintain stable outputs. Further, we reveal that quantized models "know" the truth internally yet still produce false outputs when guided by "deceptive" prompts via layer-wise probing and PCA visualizations. Our findings provide insights into future designs of quantization-aware alignment and truthfulness interventions.

Tiezheng Guo, Chen Wang, Yanyi Liu et al.

Retrieving external knowledge and prompting large language models with relevant information is an effective paradigm to enhance the performance of question-answering tasks. Previous research typically handles paragraphs from external documents in isolation, resulting in a lack of context and ambiguous references, particularly in multi-document and complex tasks. To overcome these challenges, we propose a new retrieval framework IIER, that leverages Inter-chunk Interactions to Enhance Retrieval. This framework captures the internal connections between document chunks by considering three types of interactions: structural, keyword, and semantic. We then construct a unified Chunk-Interaction Graph to represent all external documents comprehensively. Additionally, we design a graph-based evidence chain retriever that utilizes previous paths and chunk interactions to guide the retrieval process. It identifies multiple seed nodes based on the target question and iteratively searches for relevant chunks to gather supporting evidence. This retrieval process refines the context and reasoning chain, aiding the large language model in reasoning and answer generation. Extensive experiments demonstrate that IIER outperforms strong baselines across four datasets, highlighting its effectiveness in improving retrieval and reasoning capabilities.

Rongzhe Wei, Ge Shi, Min Cheng et al.

Large Language Models (LLMs) have significantly advanced tool-augmented agents, enabling autonomous reasoning via API interactions. However, executing multi-step tasks within massive tool libraries remains challenging due to two critical bottlenecks: (1) the absence of rigorous, plan-level evaluation frameworks and (2) the computational demand of exploring vast decision spaces stemming from large toolsets and long-horizon planning. To bridge these gaps, we first introduce SLATE (Synthetic Large-scale API Toolkit for E-commerce), a large-scale context-aware benchmark designed for the automated assessment of tool-integrated agents. Unlike static metrics, SLATE accommodates diverse yet functionally valid execution trajectories, revealing that current agents struggle with self-correction and search efficiency. Motivated by these findings, we next propose Entropy-Guided Branching (EGB), an uncertainty-aware search algorithm that dynamically expands decision branches where predictive entropy is high. EGB optimizes the exploration-exploitation trade-off, significantly enhancing both task success rates and computational efficiency. Extensive experiments on SLATE demonstrate that our dual contribution provides a robust foundation for developing reliable and scalable LLM agents in tool-rich environments.

Tianjun Yao, Haoxuan Li, Zhiqiang Shen et al.

Large Language Models (LLMs) have shown strong inductive reasoning ability across various domains, but their reliability is hindered by the outdated knowledge and hallucinations. Retrieval-Augmented Generation mitigates these issues by grounding LLMs with external knowledge; however, most existing RAG pipelines rely on unstructured text, limiting interpretability and structured reasoning. Knowledge graphs, which represent facts as relational triples, offer a more structured and compact alternative. Recent studies have explored integrating knowledge graphs with LLMs for knowledge graph question answering (KGQA), with a significant proportion adopting the retrieve-then-reasoning paradigm. In this framework, graph-based retrievers have demonstrated strong empirical performance, yet they still face challenges in generalization ability. In this work, we propose RAPL, a novel framework for efficient and effective graph retrieval in KGQA. RAPL addresses these limitations through three aspects: (1) a two-stage labeling strategy that combines heuristic signals with parametric models to provide causally grounded supervision; (2) a model-agnostic graph transformation approach to capture both intra- and inter-triple interactions, thereby enhancing representational capacity; and (3) a path-based reasoning strategy that facilitates learning from the injected rational knowledge, and supports downstream reasoner through structured inputs. Empirically, RAPL outperforms state-of-the-art methods by $2.66\%-20.34\%$, and significantly reduces the performance gap between smaller and more powerful LLM-based reasoners, as well as the gap under cross-dataset settings, highlighting its superior retrieval capability and generalizability. Codes are available at: https://github.com/tianyao-aka/RAPL.