Kaixiong Zhou

Keyu Duan, Zirui Liu, Peihao Wang et al.

Large-scale graph training is a notoriously challenging problem for graph neural networks (GNNs). Due to the nature of evolving graph structures into the training process, vanilla GNNs usually fail to scale up, limited by the GPU memory space. Up to now, though numerous scalable GNN architectures have been proposed, we still lack a comprehensive survey and fair benchmark of this reservoir to find the rationale for designing scalable GNNs. To this end, we first systematically formulate the representative methods of large-scale graph training into several branches and further establish a fair and consistent benchmark for them by a greedy hyperparameter searching. In addition, regarding efficiency, we theoretically evaluate the time and space complexity of various branches and empirically compare them w.r.t GPU memory usage, throughput, and convergence. Furthermore, We analyze the pros and cons for various branches of scalable GNNs and then present a new ensembling training manner, named EnGCN, to address the existing issues. Our code is available at https://github.com/VITA-Group/Large_Scale_GCN_Benchmarking.

Yu-Neng Chuang, Guanchu Wang, Chia-Yuan Chang et al.

The exponential growth in scholarly publications necessitates advanced tools for efficient article retrieval, especially in interdisciplinary fields where diverse terminologies are used to describe similar research. Traditional keyword-based search engines often fall short in assisting users who may not be familiar with specific terminologies. To address this, we present a knowledge graph-based paper search engine for biomedical research to enhance the user experience in discovering relevant queries and articles. The system, dubbed DiscoverPath, employs Named Entity Recognition (NER) and part-of-speech (POS) tagging to extract terminologies and relationships from article abstracts to create a KG. To reduce information overload, DiscoverPath presents users with a focused subgraph containing the queried entity and its neighboring nodes and incorporates a query recommendation system, enabling users to iteratively refine their queries. The system is equipped with an accessible Graphical User Interface that provides an intuitive visualization of the KG, query recommendations, and detailed article information, enabling efficient article retrieval, thus fostering interdisciplinary knowledge exploration. DiscoverPath is open-sourced at https://github.com/ynchuang/DiscoverPath.

Yucheng Shi, Kaixiong Zhou, Ninghao Liu

The recent contrastive learning methods, due to their effectiveness in representation learning, have been widely applied to modeling graph data. Random perturbation is widely used to build contrastive views for graph data, which however, could accidentally break graph structures and lead to suboptimal performance. In addition, graph data is usually highly abstract, so it is hard to extract intuitive meanings and design more informed augmentation schemes. Effective representations should preserve key characteristics in data and abandon superfluous information. In this paper, we propose ENGAGE (ExplaNation Guided data AuGmEntation), where explanation guides the contrastive augmentation process to preserve the key parts in graphs and explore removing superfluous information. Specifically, we design an efficient unsupervised explanation method called smoothed activation map as the indicator of node importance in representation learning. Then, we design two data augmentation schemes on graphs for perturbing structural and feature information, respectively. We also provide justification for the proposed method in the framework of information theories. Experiments of both graph-level and node-level tasks, on various model architectures and on different real-world graphs, are conducted to demonstrate the effectiveness and flexibility of ENGAGE. The code of ENGAGE can be found: https://github.com/sycny/ENGAGE.

Fan Yang, Qizhang Feng, Kaixiong Zhou et al.

Counterfactual, serving as one emerging type of model explanation, has attracted tons of attentions recently from both industry and academia. Different from the conventional feature-based explanations (e.g., attributions), counterfactuals are a series of hypothetical samples which can flip model decisions with minimal perturbations on queries. Given valid counterfactuals, humans are capable of reasoning under ``what-if'' circumstances, so as to better understand the model decision boundaries. However, releasing counterfactuals could be detrimental, since it may unintentionally leak sensitive information to adversaries, which brings about higher risks on both model security and data privacy. To bridge the gap, in this paper, we propose a novel framework to generate differentially private counterfactual (DPC) without touching the deployed model or explanation set, where noises are injected for protection while maintaining the explanation roles of counterfactual. In particular, we train an autoencoder with the functional mechanism to construct noisy class prototypes, and then derive the DPC from the latent prototypes based on the post-processing immunity of differential privacy. Further evaluations demonstrate the effectiveness of the proposed framework, showing that DPC can successfully relieve the risks on both extraction and inference attacks.

Hengrui Gu, Xiaotian Han, Kaixiong Zhou

Multi-turn user-facing agents must infer user intent from incomplete requests, collect missing information through dialogue and tools, and execute valid actions. A training trajectory records this process as an interleaved sequence of user messages, agent responses, tool calls, etc. Synthesizing sufficiently complex trajectory has become a central route to train agents: existing pipelines often increase difficulty by composing multiple user requests into longer tasks, producing write-intensive trajectories that train sequential execution. We argue that a single write decision can itself be difficult when the agent must gather and compare substantial read-tool evidence before its arguments become identifiable, a challenge that write-intensive data alone cannot address. Guided by this insight, we propose WRIT (\uline{W}rite-\uline{R}ead \uline{I}ntensive \uline{T}rajectory Synthesis), a pipeline for synthesizing multi-turn agent training trajectories along two complexity axes: the number of write decisions in a task and the evidence burden of each individual decision. WRIT first generates write-intensive and read-heavy tasks. It then diversifies user behavior instructions to reflect realistic conversational variation, and finally simulates agent-user interactions in an executable environment to produce complete training trajectories. The resulting data trains agents not only for longer task execution, but also for robust, evidence-grounded decision making under high information load. With only 2K synthesized trajectories, a 4B model trained on WRIT outperforms GPT-5.1 no-think on $τ^2$-bench and substantially reduces inference-time token usage, showing that compact SFT data can convert part of expensive test-time reasoning into efficient agent behavior.

Kaixiong Zhou, Zhenyu Zhang, Shengyuan Chen et al.

Quantum neural networks (QNNs), an interdisciplinary field of quantum computing and machine learning, have attracted tremendous research interests due to the specific quantum advantages. Despite lots of efforts developed in computer vision domain, one has not fully explored QNNs for the real-world graph property classification and evaluated them in the quantum device. To bridge the gap, we propose quantum graph convolutional networks (QuanGCN), which learns the local message passing among nodes with the sequence of crossing-gate quantum operations. To mitigate the inherent noises from modern quantum devices, we apply sparse constraint to sparsify the nodes' connections and relieve the error rate of quantum gates, and use skip connection to augment the quantum outputs with original node features to improve robustness. The experimental results show that our QuanGCN is functionally comparable or even superior than the classical algorithms on several benchmark graph datasets. The comprehensive evaluations in both simulator and real quantum machines demonstrate the applicability of QuanGCN to the future graph analysis problem.

Zirui Liu, Shengyuan Chen, Kaixiong Zhou et al.

The training of graph neural networks (GNNs) is extremely time consuming because sparse graph-based operations are hard to be accelerated by hardware. Prior art explores trading off the computational precision to reduce the time complexity via sampling-based approximation. Based on the idea, previous works successfully accelerate the dense matrix based operations (e.g., convolution and linear) with negligible accuracy drop. However, unlike dense matrices, sparse matrices are stored in the irregular data format such that each row/column may have different number of non-zero entries. Thus, compared to the dense counterpart, approximating sparse operations has two unique challenges (1) we cannot directly control the efficiency of approximated sparse operation since the computation is only executed on non-zero entries; (2) sub-sampling sparse matrices is much more inefficient due to the irregular data format. To address the issues, our key idea is to control the accuracy-efficiency trade off by optimizing computation resource allocation layer-wisely and epoch-wisely. Specifically, for the first challenge, we customize the computation resource to different sparse operations, while limit the total used resource below a certain budget. For the second challenge, we cache previous sampled sparse matrices to reduce the epoch-wise sampling overhead. Finally, we propose a switching mechanisms to improve the generalization of GNNs trained with approximated operations. To this end, we propose Randomized Sparse Computation, which for the first time demonstrate the potential of training GNNs with approximated operations. In practice, rsc can achieve up to $11.6\times$ speedup for a single sparse operation and a $1.6\times$ end-to-end wall-clock time speedup with negligible accuracy drop.

Xuansheng Wu, Kaixiong Zhou, Mingchen Sun et al.

The recent "pre-train, prompt, predict training" paradigm has gained popularity as a way to learn generalizable models with limited labeled data. The approach involves using a pre-trained model and a prompting function that applies a template to input samples, adding indicative context and reformulating target tasks as the pre-training task. However, the design of prompts could be a challenging and time-consuming process in complex tasks. The limitation can be addressed by using graph data, as graphs serve as structured knowledge repositories by explicitly modeling the interaction between entities. In this survey, we review prompting methods from the graph perspective, where prompting functions are augmented with graph knowledge. In particular, we introduce the basic concepts of graph prompt learning, organize the existing work of designing graph prompting functions, and describe their applications and future challenges. This survey will bridge the gap between graphs and prompt design to facilitate future methodology development.

Cameron Diao, Kaixiong Zhou, Zirui Liu et al.

Molecular representation learning is crucial for the problem of molecular property prediction, where graph neural networks (GNNs) serve as an effective solution due to their structure modeling capabilities. Since labeled data is often scarce and expensive to obtain, it is a great challenge for GNNs to generalize in the extensive molecular space. Recently, the training paradigm of "pre-train, fine-tune" has been leveraged to improve the generalization capabilities of GNNs. It uses self-supervised information to pre-train the GNN, and then performs fine-tuning to optimize the downstream task with just a few labels. However, pre-training does not always yield statistically significant improvement, especially for self-supervised learning with random structural masking. In fact, the molecular structure is characterized by motif subgraphs, which are frequently occurring and influence molecular properties. To leverage the task-related motifs, we propose a novel paradigm of "pre-train, prompt, fine-tune" for molecular representation learning, named molecule continuous prompt tuning (MolCPT). MolCPT defines a motif prompting function that uses the pre-trained model to project the standalone input into an expressive prompt. The prompt effectively augments the molecular graph with meaningful motifs in the continuous representation space; this provides more structural patterns to aid the downstream classifier in identifying molecular properties. Extensive experiments on several benchmark datasets show that MolCPT efficiently generalizes pre-trained GNNs for molecular property prediction, with or without a few fine-tuning steps.

Kwei-Herng Lai, Lan Wang, Huiyuan Chen et al.

Time series anomaly detection is a challenging task with a wide range of real-world applications. Due to label sparsity, training a deep anomaly detector often relies on unsupervised approaches. Recent efforts have been devoted to time series domain adaptation to leverage knowledge from similar domains. However, existing solutions may suffer from negative knowledge transfer on anomalies due to their diversity and sparsity. Motivated by the empirical study of context alignment between two domains, we aim to transfer knowledge between two domains via adaptively sampling context information for two domains. This is challenging because it requires simultaneously modeling the complex in-domain temporal dependencies and cross-domain correlations while exploiting label information from the source domain. To this end, we propose a framework that combines context sampling and anomaly detection into a joint learning procedure. We formulate context sampling into the Markov decision process and exploit deep reinforcement learning to optimize the time series domain adaptation process via context sampling and design a tailored reward function to generate domain-invariant features that better align two domains for anomaly detection. Experiments on three public datasets show promise for knowledge transfer between two similar domains and two entirely different domains.

Zhimeng Jiang, Kaixiong Zhou, Mi Zhang et al.

Real-time bidding (RTB) has become a major paradigm of display advertising. Each ad impression generated from a user visit is auctioned in real time, where demand-side platform (DSP) automatically provides bid price usually relying on the ad impression value estimation and the optimal bid price determination. However, the current bid strategy overlooks large randomness of the user behaviors (e.g., click) and the cost uncertainty caused by the auction competition. In this work, we explicitly factor in the uncertainty of estimated ad impression values and model the risk preference of a DSP under a specific state and market environment via a sequential decision process. Specifically, we propose a novel adaptive risk-aware bidding algorithm with budget constraint via reinforcement learning, which is the first to simultaneously consider estimation uncertainty and the dynamic risk tendency of a DSP. We theoretically unveil the intrinsic relation between the uncertainty and the risk tendency based on value at risk (VaR). Consequently, we propose two instantiations to model risk tendency, including an expert knowledge-based formulation embracing three essential properties and an adaptive learning method based on self-supervised reinforcement learning. We conduct extensive experiments on public datasets and show that the proposed framework outperforms state-of-the-art methods in practical settings.

Aditi Khandelwal, Harman Singh, Hengrui Gu et al. · microsoft-research

Large language models are often expected to constantly adapt to new sources of knowledge and knowledge editing techniques aim to efficiently patch the outdated model knowledge, with minimal modification. Most prior works focus on monolingual knowledge editing in English, even though new information can emerge in any language from any part of the world. We propose the Cross-Lingual Multi-Hop Knowledge Editing paradigm, for measuring and analyzing the performance of various SoTA knowledge editing techniques in a cross-lingual setup. Specifically, we create a parallel cross-lingual benchmark, CROLIN-MQUAKE for measuring the knowledge editing capabilities. Our extensive analysis over various knowledge editing techniques uncover significant gaps in performance between the cross-lingual and English-centric setting. Following this, we propose a significantly improved system for cross-lingual multi-hop knowledge editing, CLEVER-CKE. CLEVER-CKE is based on a retrieve, verify and generate knowledge editing framework, where a retriever is formulated to recall edited facts and support an LLM to adhere to knowledge edits. We develop language-aware and hard-negative based contrastive objectives for improving the cross-lingual and fine-grained fact retrieval and verification process used in this framework. Extensive experiments on three LLMs, eight languages, and two datasets show CLEVER-CKE's significant gains of up to 30% over prior methods.

Jesus Barreda, Ashley Gomez, Ruben Puga et al.

Multivariate time series classification is an important task with widespread domains of applications. Recently, deep neural networks (DNN) have achieved state-of-the-art performance in time series classification. However, they often require large expert-labeled training datasets which can be infeasible in practice. In few-shot settings, i.e. only a limited number of samples per class are available in training data, DNNs show a significant drop in testing accuracy and poor generalization ability. In this paper, we propose to address these problems from an optimization and a loss function perspective. Specifically, we propose a new learning framework named COSCO consisting of a sharpness-aware minimization (SAM) optimization and a Prototypical loss function to improve the generalization ability of DNN for multivariate time series classification problems under few-shot setting. Our experiments demonstrate our proposed method outperforms the existing baseline methods. Our source code is available at: https://github.com/JRB9/COSCO.

Yucheng Shi, Qiaoyu Tan, Xuansheng Wu et al.

Large Language Models (LLMs) have shown proficiency in question-answering tasks but often struggle to integrate real-time knowledge, leading to potentially outdated or inaccurate responses. This problem becomes even more challenging when dealing with multi-hop questions, since they require LLMs to update and integrate multiple knowledge pieces relevant to the questions. To tackle the problem, we propose the Retrieval-Augmented model Editing (RAE) framework for multi-hop question answering. RAE first retrieves edited facts and then refines the language model through in-context learning. Specifically, our retrieval approach, based on mutual information maximization, leverages the reasoning abilities of LLMs to identify chain facts that traditional similarity-based searches might miss. In addition, our framework includes a pruning strategy to eliminate redundant information from the retrieved facts, which enhances the editing accuracy and mitigates the hallucination problem. Our framework is supported by theoretical justification for its fact retrieval efficacy. Finally, comprehensive evaluation across various LLMs validates RAE's ability in providing accurate answers with updated knowledge. Our code is available at: https://github.com/sycny/RAE.

Mingyu Jin, Haochen Xue, Zhenting Wang et al.

The prediction of protein-protein interactions (PPIs) is crucial for understanding biological functions and diseases. Previous machine learning approaches to PPI prediction mainly focus on direct physical interactions, ignoring the broader context of nonphysical connections through intermediate proteins, thus limiting their effectiveness. The emergence of Large Language Models (LLMs) provides a new opportunity for addressing this complex biological challenge. By transforming structured data into natural language prompts, we can map the relationships between proteins into texts. This approach allows LLMs to identify indirect connections between proteins, tracing the path from upstream to downstream. Therefore, we propose a novel framework ProLLM that employs an LLM tailored for PPI for the first time. Specifically, we propose Protein Chain of Thought (ProCoT), which replicates the biological mechanism of signaling pathways as natural language prompts. ProCoT considers a signaling pathway as a protein reasoning process, which starts from upstream proteins and passes through several intermediate proteins to transmit biological signals to downstream proteins. Thus, we can use ProCoT to predict the interaction between upstream proteins and downstream proteins. The training of ProLLM employs the ProCoT format, which enhances the model's understanding of complex biological problems. In addition to ProCoT, this paper also contributes to the exploration of embedding replacement of protein sites in natural language prompts, and instruction fine-tuning in protein knowledge datasets. We demonstrate the efficacy of ProLLM through rigorous validation against benchmark datasets, showing significant improvement over existing methods in terms of prediction accuracy and generalizability. The code is available at: https://github.com/MingyuJ666/ProLLM.

Xi Zhu, Haochen Xue, Ziwei Zhao et al.

Text-Attributed Graphs (TAGs), where each node is associated with text descriptions, are ubiquitous in real-world scenarios. They typically exhibit distinctive structure and domain-specific knowledge, motivating the development of a Graph Foundation Model (GFM) that generalizes across diverse graphs and tasks. Despite large efforts to integrate Large Language Models (LLMs) and Graph Neural Networks (GNNs) for TAGs, existing approaches suffer from decoupled architectures with two-stage alignment, limiting their synergistic potential. Even worse, existing methods assign out-of-vocabulary (OOV) tokens to graph nodes, leading to graph-specific semantics, token explosion, and incompatibility with task-oriented prompt templates, which hinders cross-graph and cross-task transferability. To address these challenges, we propose PromptGFM, a versatile GFM for TAGs grounded in graph vocabulary learning. PromptGFM comprises two key components: (1) Graph Understanding Module, which explicitly prompts LLMs to replicate the finest GNN workflow within the text space, facilitating seamless GNN-LLM integration and elegant graph-text alignment; (2) Graph Inference Module, which establishes a language-based graph vocabulary ensuring expressiveness, transferability, and scalability, enabling readable instructions for LLM fine-tuning. Extensive experiments demonstrate our superiority and transferability across diverse graphs and tasks. The code is available at this: https://github.com/agiresearch/PromptGFM.

Yang Ouyang, Hengrui Gu, Shuhang Lin et al.

As large language models (LLMs) are increasingly deployed in diverse applications, including chatbot assistants and code generation, aligning their behavior with safety and ethical standards has become paramount. However, jailbreak attacks, which exploit vulnerabilities to elicit unintended or harmful outputs, threaten LLMs' safety significantly. In this paper, we introduce Layer-AdvPatcher, a novel methodology designed to defend against jailbreak attacks by utilizing an unlearning strategy to patch specific layers within LLMs through self-augmented datasets. Our insight is that certain layer(s), tend to produce affirmative tokens when faced with harmful prompts. By identifying these layers and adversarially exposing them to generate more harmful data, one can understand their inherent and diverse vulnerabilities to attacks. With these exposures, we then "unlearn" these issues, reducing the impact of affirmative tokens and hence minimizing jailbreak risks while keeping the model's responses to safe queries intact. We conduct extensive experiments on two models, four benchmark datasets, and multiple state-of-the-art jailbreak attacks to demonstrate the efficacy of our approach. Results indicate that our framework reduces the harmfulness and attack success rate of jailbreak attacks without compromising utility for benign queries compared to recent defense methods. Our code is publicly available at: https://github.com/oyy2000/LayerAdvPatcher

Kai Yu, Shuang Zhou, Yiran Song et al.

Multimodal self-supervised pretraining offers a promising route to cancer prognosis by integrating histopathology whole-slide images, gene expression, and pathology reports, yet most existing approaches require fully paired and complete inputs. In practice, clinical cohorts are fragmented and often miss one or more modalities, limiting both supervised fusion and scalable multimodal pretraining. We propose PRIME, a missing-aware multimodal self-supervised pretraining framework that learns robust and transferable representations from partially observed cohorts. PRIME maps heterogeneous modality embeddings into a unified token space and introduces a shared prototype memory bank for latent-space semantic imputation via patient-level consensus retrieval, producing structurally aligned tokens without reconstructing raw signals. Two complementary pretraining objectives: inter-modality alignment and post-fusion consistency under structured missingness augmentation, jointly learn representations that remain predictive under arbitrary modality subsets. We evaluate PRIME on The Cancer Genome Atlas with label-free pretraining on 32 cancer types and downstream 5-fold evaluation on five cohorts across overall survival prediction, 3-year mortality classification, and 3-year recurrence classification. PRIME achieves the best macro-average performance among all compared methods, reaching 0.653 C-index, 0.689 AUROC, and 0.637 AUROC on the three tasks, respectively, while improving robustness under test-time missingness and supporting parameter-efficient and label-efficient adaptation. These results support missing-aware multimodal pretraining as a practical strategy for prognosis modeling in fragmented clinical data settings.

Tianqi Shang, Weiqing He, Tianlong Chen et al.

Social determinants of health (SDoH) play a crucial role in patient health outcomes, yet their integration into biomedical knowledge graphs remains underexplored. This study addresses this gap by constructing an SDoH-enriched knowledge graph using the MIMIC-III dataset and PrimeKG. We introduce a novel fairness formulation for graph embeddings, focusing on invariance with respect to sensitive SDoH information. Via employing a heterogeneous-GCN model for drug-disease link prediction, we detect biases related to various SDoH factors. To mitigate these biases, we propose a post-processing method that strategically reweights edges connected to SDoHs, balancing their influence on graph representations. This approach represents one of the first comprehensive investigations into fairness issues within biomedical knowledge graphs incorporating SDoH. Our work not only highlights the importance of considering SDoH in medical informatics but also provides a concrete method for reducing SDoH-related biases in link prediction tasks, paving the way for more equitable healthcare recommendations. Our code is available at \url{https://github.com/hwq0726/SDoH-KG}.

Dong Shu, Bingbing Duan, Kai Guo et al.

Latent representation alignment has become a foundational technique for constructing multimodal large language models (MLLM) by mapping embeddings from different modalities into a shared space, often aligned with the embedding space of large language models (LLMs) to enable effective cross-modal understanding. While preliminary protein-focused MLLMs have emerged, they have predominantly relied on heuristic approaches, lacking a fundamental understanding of optimal alignment practices across representations. In this study, we explore the alignment of multimodal representations between LLMs and Geometric Deep Models (GDMs) in the protein domain. We comprehensively evaluate three state-of-the-art LLMs (Gemma2-2B, LLaMa3.1-8B, and LLaMa3.1-70B) with four protein-specialized GDMs (GearNet, GVP, ScanNet, GAT). Our work examines alignment factors from both model and protein perspectives, identifying challenges in current alignment methodologies and proposing strategies to improve the alignment process. Our key findings reveal that GDMs incorporating both graph and 3D structural information align better with LLMs, larger LLMs demonstrate improved alignment capabilities, and protein rarity significantly impacts alignment performance. We also find that increasing GDM embedding dimensions, using two-layer projection heads, and fine-tuning LLMs on protein-specific data substantially enhance alignment quality. These strategies offer potential enhancements to the performance of protein-related multimodal models. Our code and data are available at https://github.com/Tizzzzy/LLM-GDM-alignment.

Xinnan Zhang, Jialin Wu, Junyi Xie et al.

The prediction modeling of drug-target interactions is crucial to drug discovery and design, which has seen rapid advancements owing to deep learning technologies. Recently developed methods, such as those based on graph neural networks (GNNs) and Transformers, demonstrate exceptional performance across various datasets by effectively extracting structural information. However, the benchmarking of these novel methods often varies significantly in terms of hyperparameter settings and datasets, which limits algorithmic progress. In view of these, we conducted a comprehensive survey and benchmark for drug-target interaction modeling from a structural perspective via integrating tens of explicit (i.e., GNN-based) and implicit (i.e., Transformer-based) structure learning algorithms. We conducted a macroscopical comparison between these two classes of encoding strategies as well as the different featurization techniques that inform molecules' chemical and physical properties. We then carry out the microscopical comparison between all the integrated models across the six datasets via comprehensively benchmarking their effectiveness and efficiency. To ensure fairness, we investigate model performance under individually optimized configuration. Remarkably, the summarized insights from the benchmark studies lead to the design of model combos. We demonstrate that our combos can achieve new state-of-the-art performance on various datasets associated with cost-effective memory and computation.

Xiaotian Han, Kaixiong Zhou, Ting-Hsiang Wang et al.

In social network, a person located at the periphery region (marginal node) is likely to be treated unfairly when compared with the persons at the center. While existing fairness works on graphs mainly focus on protecting sensitive attributes (e.g., age and gender), the fairness incurred by the graph structure should also be given attention. On the other hand, the information aggregation mechanism of graph neural networks amplifies such structure unfairness, as marginal nodes are often far away from other nodes. In this paper, we focus on novel fairness incurred by the graph structure on graph neural networks, named \emph{structure fairness}. Specifically, we first analyzed multiple graphs and observed that marginal nodes in graphs have a worse performance of downstream tasks than others in graph neural networks. Motivated by the observation, we propose \textbf{S}tructural \textbf{Fair} \textbf{G}raph \textbf{N}eural \textbf{N}etwork (SFairGNN), which combines neighborhood expansion based structure debiasing with hop-aware attentive information aggregation to achieve structure fairness. Our experiments show \SFairGNN can significantly improve structure fairness while maintaining overall performance in the downstream tasks.

Zijie Liu, Jie Peng, Jinhao Duan et al.

Sparse Mixture-of-Experts (SMoE) architectures are increasingly used to scale large language models efficiently, delivering strong accuracy under fixed compute budgets. However, SMoE models often suffer from severe load imbalance across experts, where a small subset of experts receives most tokens while others are underutilized. Prior work has focused mainly on training-time solutions such as routing regularization or auxiliary losses, leaving inference-time behavior, which is critical for deployment, less explored. We present a systematic analysis of expert routing during inference and identify three findings: (i) load imbalance persists and worsens with larger batch sizes, (ii) selection frequency does not reliably reflect expert importance, and (iii) overall expert workload and importance can be estimated using a small calibration set. These insights motivate inference-time mechanisms that rebalance workloads without retraining or router modification. We propose Replicate-and-Quantize (R&Q), a training-free and near-lossless framework for dynamic workload rebalancing. In each layer, heavy-hitter experts are replicated to increase parallel capacity, while less critical experts and replicas are quantized to remain within the original memory budget. We also introduce a Load-Imbalance Score (LIS) to measure routing skew by comparing heavy-hitter load to an equal allocation baseline. Experiments across representative SMoE models and benchmarks show up to 1.4x reduction in imbalance with accuracy maintained within +/-0.6%, enabling more predictable and efficient inference.

Hengrui Gu, Kaixiong Zhou, Yili Wang et al.

During pre-training, the Text-to-Image (T2I) diffusion models encode factual knowledge into their parameters. These parameterized facts enable realistic image generation, but they may become obsolete over time, thereby misrepresenting the current state of the world. Knowledge editing techniques aim to update model knowledge in a targeted way. However, facing the dual challenges posed by inadequate editing datasets and unreliable evaluation criterion, the development of T2I knowledge editing encounter difficulties in effectively generalizing injected knowledge. In this work, we design a T2I knowledge editing framework by comprehensively spanning on three phases: First, we curate a dataset \textbf{CAKE}, comprising paraphrase and multi-object test, to enable more fine-grained assessment on knowledge generalization. Second, we propose a novel criterion, \textbf{adaptive CLIP threshold}, to effectively filter out false successful images under the current criterion and achieve reliable editing evaluation. Finally, we introduce \textbf{MPE}, a simple but effective approach for T2I knowledge editing. Instead of tuning parameters, MPE precisely recognizes and edits the outdated part of the conditioning text-prompt to accommodate the up-to-date knowledge. A straightforward implementation of MPE (Based on in-context learning) exhibits better overall performance than previous model editors. We hope these efforts can further promote faithful evaluation of T2I knowledge editing methods.

Yili Wang, Kaixiong Zhou, Ninghao Liu et al.

Sharpness-aware minimization (SAM) has received increasing attention in computer vision since it can effectively eliminate the sharp local minima from the training trajectory and mitigate generalization degradation. However, SAM requires two sequential gradient computations during the optimization of each step: one to obtain the perturbation gradient and the other to obtain the updating gradient. Compared with the base optimizer (e.g., Adam), SAM doubles the time overhead due to the additional perturbation gradient. By dissecting the theory of SAM and observing the training gradient of the molecular graph transformer, we propose a new algorithm named GraphSAM, which reduces the training cost of SAM and improves the generalization performance of graph transformer models. There are two key factors that contribute to this result: (i) \textit{gradient approximation}: we use the updating gradient of the previous step to approximate the perturbation gradient at the intermediate steps smoothly (\textbf{increases efficiency}); (ii) \textit{loss landscape approximation}: we theoretically prove that the loss landscape of GraphSAM is limited to a small range centered on the expected loss of SAM (\textbf{guarantees generalization performance}). The extensive experiments on six datasets with different tasks demonstrate the superiority of GraphSAM, especially in optimizing the model update process. The code is in:https://github.com/YL-wang/GraphSAM/tree/graphsam

Xiaotian Han, Tianlong Chen, Kaixiong Zhou et al.

Deep neural networks are prone to various bias issues, jeopardizing their applications for high-stake decision-making. Existing fairness methods typically offer a fixed accuracy-fairness trade-off, since the weight of the well-trained model is a fixed point (fairness-optimum) in the weight space. Nevertheless, more flexible accuracy-fairness trade-offs at inference time are practically desired since: 1) stakes of the same downstream task can vary for different individuals, and 2) different regions have diverse laws or regularization for fairness. If using the previous fairness methods, we have to train multiple models, each offering a specific level of accuracy-fairness trade-off. This is often computationally expensive, time-consuming, and difficult to deploy, making it less practical for real-world applications. To address this problem, we propose You Only Debias Once (YODO) to achieve in-situ flexible accuracy-fairness trade-offs at inference time, using a single model that trained only once. Instead of pursuing one individual fixed point (fairness-optimum) in the weight space, we aim to find a "line" in the weight space that connects the accuracy-optimum and fairness-optimum points using a single model. Points (models) on this line implement varying levels of accuracy-fairness trade-offs. At inference time, by manually selecting the specific position of the learned "line", our proposed method can achieve arbitrary accuracy-fairness trade-offs for different end-users and scenarios. Experimental results on tabular and image datasets show that YODO achieves flexible trade-offs between model accuracy and fairness, at ultra-low overheads. For example, if we need $100$ levels of trade-off on the \acse dataset, YODO takes $3.53$ seconds while training $100$ fixed models consumes $425$ seconds. The code is available at https://github.com/ahxt/yodo.

Zhimeng Jiang, Zirui Liu, Xiaotian Han et al.

Deep neural networks are ubiquitously adopted in many applications, such as computer vision, natural language processing, and graph analytics. However, well-trained neural networks can make prediction errors after deployment as the world changes. \textit{Model editing} involves updating the base model to correct prediction errors with less accessible training data and computational resources. Despite recent advances in model editors in computer vision and natural language processing, editable training in graph neural networks (GNNs) is rarely explored. The challenge with editable GNN training lies in the inherent information aggregation across neighbors, which can lead model editors to affect the predictions of other nodes unintentionally. In this paper, we first observe the gradient of cross-entropy loss for the target node and training nodes with significant inconsistency, which indicates that directly fine-tuning the base model using the loss on the target node deteriorates the performance on training nodes. Motivated by the gradient inconsistency observation, we propose a simple yet effective \underline{G}radient \underline{R}ewiring method for \underline{E}ditable graph neural network training, named \textbf{GRE}. Specifically, we first store the anchor gradient of the loss on training nodes to preserve the locality. Subsequently, we rewire the gradient of the loss on the target node to preserve performance on the training node using anchor gradient. Experiments demonstrate the effectiveness of GRE on various model architectures and graph datasets in terms of multiple editing situations. The source code is available at \url{https://github.com/zhimengj0326/Gradient_rewiring_editing}

Daochen Zha, Kwei-Herng Lai, Kaixiong Zhou et al.

We study time-series classification (TSC), a fundamental task of time-series data mining. Prior work has approached TSC from two major directions: (1) similarity-based methods that classify time-series based on the nearest neighbors, and (2) deep learning models that directly learn the representations for classification in a data-driven manner. Motivated by the different working mechanisms within these two research lines, we aim to connect them in such a way as to jointly model time-series similarities and learn the representations. This is a challenging task because it is unclear how we should efficiently leverage similarity information. To tackle the challenge, we propose Similarity-Aware Time-Series Classification (SimTSC), a conceptually simple and general framework that models similarity information with graph neural networks (GNNs). Specifically, we formulate TSC as a node classification problem in graphs, where the nodes correspond to time-series, and the links correspond to pair-wise similarities. We further design a graph construction strategy and a batch training algorithm with negative sampling to improve training efficiency. We instantiate SimTSC with ResNet as the backbone and Dynamic Time Warping (DTW) as the similarity measure. Extensive experiments on the full UCR datasets and several multivariate datasets demonstrate the effectiveness of incorporating similarity information into deep learning models in both supervised and semi-supervised settings. Our code is available at https://github.com/daochenzha/SimTSC

Tianlong Chen, Kaixiong Zhou, Keyu Duan et al.

Training deep graph neural networks (GNNs) is notoriously hard. Besides the standard plights in training deep architectures such as vanishing gradients and overfitting, it also uniquely suffers from over-smoothing, information squashing, and so on, which limits their potential power for encoding the high-order neighbor structure in large-scale graphs. Although numerous efforts are proposed to address these limitations, such as various forms of skip connections, graph normalization, and random dropping, it is difficult to disentangle the advantages brought by a deep GNN architecture from those "tricks" necessary to train such an architecture. Moreover, the lack of a standardized benchmark with fair and consistent experimental settings poses an almost insurmountable obstacle to gauge the effectiveness of new mechanisms. In view of those, we present the first fair and reproducible benchmark dedicated to assessing the "tricks" of training deep GNNs. We categorize existing approaches, investigate their hyperparameter sensitivity, and unify the basic configuration. Comprehensive evaluations are then conducted on tens of representative graph datasets including the recent large-scale Open Graph Benchmark, with diverse deep GNN backbones. We demonstrate that an organic combo of initial connection, identity mapping, group and batch normalization attains the new state-of-the-art results for deep GNNs on large datasets. Codes are available: https://github.com/VITA-Group/Deep_GCN_Benchmarking.

Daochen Zha, Kwei-Herng Lai, Kaixiong Zhou et al.

Supervised regression to demonstrations has been demonstrated to be a stable way to train deep policy networks. We are motivated to study how we can take full advantage of supervised loss functions for stably training deep reinforcement learning agents. This is a challenging task because it is unclear how the training data could be collected to enable policy improvement. In this work, we propose Self-Supervised Reinforcement Learning (SSRL), a simple algorithm that optimizes policies with purely supervised losses. We demonstrate that, without policy gradient or value estimation, an iterative procedure of ``labeling" data and supervised regression is sufficient to drive stable policy improvement. By selecting and imitating trajectories with high episodic rewards, SSRL is surprisingly competitive to contemporary algorithms with more stable performance and less running time, showing the potential of solving reinforcement learning with supervised learning techniques. The code is available at https://github.com/daochenzha/SSRL

Zirui Liu, Haifeng Jin, Ting-Hsiang Wang et al.

Human-designed data augmentation strategies have been replaced by automatically learned augmentation policy in the past two years. Specifically, recent work has empirically shown that the superior performance of the automated data augmentation methods stems from increasing the diversity of augmented data \cite{autoaug, randaug}. However, two factors regarding the diversity of augmented data are still missing: 1) the explicit definition (and thus measurement) of diversity and 2) the quantifiable relationship between diversity and its regularization effects. To bridge this gap, we propose a diversity measure called Variance Diversity and theoretically show that the regularization effect of data augmentation is promised by Variance Diversity. We validate in experiments that the relative gain from automated data augmentation in test accuracy is highly correlated to Variance Diversity. An unsupervised sampling-based framework, \textbf{DivAug}, is designed to directly maximize Variance Diversity and hence strengthen the regularization effect. Without requiring a separate search process, the performance gain from DivAug is comparable with the state-of-the-art method with better efficiency. Moreover, under the semi-supervised setting, our framework can further improve the performance of semi-supervised learning algorithms compared to RandAugment, making it highly applicable to real-world problems, where labeled data is scarce. The code is available at \texttt{\url{https://github.com/warai-0toko/DivAug}}.

Xu Shen, Yili Wang, Kaixiong Zhou et al.

The open-world test dataset is often mixed with out-of-distribution (OOD) samples, where the deployed models will struggle to make accurate predictions. Traditional detection methods need to trade off OOD detection and in-distribution (ID) classification performance since they share the same representation learning model. In this work, we propose to detect OOD molecules by adopting an auxiliary diffusion model-based framework, which compares similarities between input molecules and reconstructed graphs. Due to the generative bias towards reconstructing ID training samples, the similarity scores of OOD molecules will be much lower to facilitate detection. Although it is conceptually simple, extending this vanilla framework to practical detection applications is still limited by two significant challenges. First, the popular similarity metrics based on Euclidian distance fail to consider the complex graph structure. Second, the generative model involving iterative denoising steps is time-consuming especially when it runs on the enormous pool of drugs. To address these challenges, our research pioneers an approach of Prototypical Graph Reconstruction for Molecular OOD Detection, dubbed as PGR-MOOD and hinges on three innovations: i) An effective metric to comprehensively quantify the matching degree of input and reconstructed molecules; ii) A creative graph generator to construct prototypical graphs that are in line with ID but away from OOD; iii) An efficient and scalable OOD detector to compare the similarity between test samples and pre-constructed prototypical graphs and omit the generative process on every new molecule. Extensive experiments on ten benchmark datasets and six baselines are conducted to demonstrate our superiority.

Tiejin Chen, Longchao Da, Huixue Zhou et al.

The privacy concerns associated with the use of Large Language Models (LLMs) have grown recently with the development of LLMs such as ChatGPT. Differential Privacy (DP) techniques are explored in existing work to mitigate their privacy risks at the cost of generalization degradation. Our paper reveals that the flatness of DP-trained models' loss landscape plays an essential role in the trade-off between their privacy and generalization. We further propose a holistic framework to enforce appropriate weight flatness, which substantially improves model generalization with competitive privacy preservation. It innovates from three coarse-to-grained levels, including perturbation-aware min-max optimization on model weights within a layer, flatness-guided sparse prefix-tuning on weights across layers, and weight knowledge distillation between DP \& non-DP weights copies. Comprehensive experiments of both black-box and white-box scenarios are conducted to demonstrate the effectiveness of our proposal in enhancing generalization and maintaining DP characteristics. For instance, on text classification dataset QNLI, DP-Flat achieves similar performance with non-private full fine-tuning but with DP guarantee under privacy budget $ε=3$, and even better performance given higher privacy budgets. Codes are provided in the supplement.

Rui Miao, Kaixiong Zhou, Yili Wang et al.

Graph neural networks (GNNs) have exhibited prominent performance in learning graph-structured data. Considering node classification task, based on the i.i.d assumption among node labels, the traditional supervised learning simply sums up cross-entropy losses of the independent training nodes and applies the average loss to optimize GNNs' weights. But different from other data formats, the nodes are naturally connected. It is found that the independent distribution modeling of node labels restricts GNNs' capability to generalize over the entire graph and defend adversarial attacks. In this work, we propose a new framework, termed joint-cluster supervised learning, to model the joint distribution of each node with its corresponding cluster. We learn the joint distribution of node and cluster labels conditioned on their representations, and train GNNs with the obtained joint loss. In this way, the data-label reference signals extracted from the local cluster explicitly strengthen the discrimination ability on the target node. The extensive experiments demonstrate that our joint-cluster supervised learning can effectively bolster GNNs' node classification accuracy. Furthermore, being benefited from the reference signals which may be free from spiteful interference, our learning paradigm significantly protects the node classification from being affected by the adversarial attack.

Huixue Zhou, Hengrui Gu, Xi Liu et al.

The deployment of Large Language Models (LLMs) in recommender systems for predicting Click-Through Rates (CTR) necessitates a delicate balance between computational efficiency and predictive accuracy. This paper presents an optimization framework that combines Retrieval-Augmented Generation (RAG) with an innovative multi-head early exit architecture to concurrently enhance both aspects. By integrating Graph Convolutional Networks (GCNs) as efficient retrieval mechanisms, we are able to significantly reduce data retrieval times while maintaining high model performance. The early exit strategy employed allows for dynamic termination of model inference, utilizing real-time predictive confidence assessments across multiple heads. This not only quickens the responsiveness of LLMs but also upholds or improves their accuracy, making it ideal for real-time application scenarios. Our experiments demonstrate how this architecture effectively decreases computation time without sacrificing the accuracy needed for reliable recommendation delivery, establishing a new standard for efficient, real-time LLM deployment in commercial systems.

Hengrui Gu, Xiaotian Han, Yujing Bian et al.

Reinforcement learning with verifiable rewards (RLVR) has significantly advanced the reasoning capabilities of large language models (LLMs). However, it faces a fundamental limitation termed \textit{restricted exploration}, where the policy rapidly converges to a narrow set of solutions. While entropy regularization is a popular approach used to sustain exploration, it often proves unreliable for LLMs, suffering from high hyperparameter sensitivity and yielding only marginal performance gains. Motivated by these inefficiencies, we propose to rethink the relationship between policy entropy and exploration. By deriving a parametric formulation of group-relative advantage estimation and analyzing entropy dynamics, we conceptually decompose policy entropy into \textit{informative entropy}, which preserves diverse solution paths, and \textit{spurious entropy}, which erodes reasoning patterns. Our analysis reveals that, in contrast to blind maximization, effective exploration requires \textit{entropy refinement}-a mechanism implicitly embedded in group-relative advantage estimation that sustains informative entropy on positive rollouts while suppressing spurious entropy on negative ones. Guided by this insight, we propose \textbf{AsymGRPO}, an exploratory framework that explicitly decouples the modulation of positive and negative rollouts. This allows for independent control over the preservation of informative entropy and the suppression of spurious noise. Extensive experiments demonstrate that AsymGRPO achieves superior performance compared to strong baselines and exhibits the potential to synergize with existing entropy regularization methods.

Wang Yang, Shouren Wang, Chaoda Song et al.

Group Relative Policy Optimization (GRPO) has become a key technique for improving reasoning abilities in large language models, yet its behavior under different domain sequencing strategies is poorly understood. In particular, the impact of sequential (one domain at a time) versus mixed-domain (multiple domain at a time) training in GRPO has not been systematically studied. We provide the first systematic analysis of training-order effects across math, science, logic, and puzzle reasoning tasks. We found (1) single-domain generalization is highly asymmetric: training on other domains improves math reasoning by approximately 25\% accuracy, while yielding negligible transfer to logic and puzzle; (2) cross-domain interactions are highly order-dependent: training in the order math$\rightarrow$science achieves 83\% / 41\% accuracy on math / science, while reversing the order to science$\rightarrow$math degrades performance to 77\% / 25\%; (3) no single strategy is universally optimal in multi-domain training: sequential training favors math (up to 84\%), mixed training favors science and logic, and poor ordering can incur large performance gaps (from 70\% to 56\%). Overall, our findings demonstrate that GRPO under multi-domain settings exhibits pronounced asymmetry, order sensitivity, and strategy dependence, highlighting the necessity of domain-aware and order-aware training design.

Mohammad Marufur Rahman, Guanchu Wang, Kaixiong Zhou et al.

Catastrophic forgetting is a longstanding challenge in continual learning, where models lose knowledge from earlier tasks when learning new ones. While various mitigation strategies have been proposed for Multi-Layer Perceptrons (MLPs), recent architectural advances like Kolmogorov-Arnold Networks (KANs) have been suggested to offer intrinsic resistance to forgetting by leveraging localized spline-based activations. However, the practical behavior of KANs under continual learning remains unclear, and their limitations are not well understood. To address this, we present a comprehensive study of catastrophic forgetting in KANs and develop a theoretical framework that links forgetting to activation support overlap and intrinsic data dimension. We validate these analyses through systematic experiments on synthetic and vision tasks, measuring forgetting dynamics under varying model configurations and data complexity. Further, we introduce KAN-LoRA, a novel adapter design for parameter-efficient continual fine-tuning of language models, and evaluate its effectiveness in knowledge editing tasks. Our findings reveal that while KANs exhibit promising retention in low-dimensional algorithmic settings, they remain vulnerable to forgetting in high-dimensional domains such as image classification and language modeling. These results advance the understanding of KANs' strengths and limitations, offering practical insights for continual learning system design.

Xuchen Li, Hengrui Gu, Mohan Zhang et al.

Text-prompted foundation models for medical image segmentation offer an intuitive way to delineate anatomical structures from natural language queries, but their predictions often lack spatial precision and degrade under domain shift. In contrast, visual-prompted models achieve strong segmentation performance across diverse modalities by leveraging spatial cues of precise bounding-box (bbox) prompts to guide the segmentation of target lesions. However, it is costly and challenging to obtain the precise visual prompts in clinical practice. We propose PPBoost (Progressive Prompt-Boosting), a framework that bridges these limitations by transforming weak text-derived signals into strong, spatially grounded visual prompts, operating under a strict zero-shot regime with no image- or pixel-level segmentation labels. PPBoost first uses a vision-language model to produce initial pseudo-bboxes conditioned on the textual object descriptions and applies an uncertainty-aware criterion to filter unreliable predictions. The retained image-bboxes pairs are then leveraged to train a pseudo-labeled detector, producing the high-quality bboxes for the query images. During inference, PPBoost further refines the generated bboxes by appropriately expanding them to tightly cover the target anatomical structures. The enhanced spatially-grounding bbox prompts guide existing segmentation models to generate final dense masks, effectively amplifying weak text cues into strong spatial guidance. Across three datasets spanning diverse modalities and anatomies, PPBoost consistently improves Dice and Normalized Surface Distance over text- and visual-prompted baselines and, notably, surpasses few-shot segmentation models without using labeled data. PPBoost can generalize to multiple typical visual segmentation model backbones.

Salomon Ibarra, Frida Cantu, Kaixiong Zhou et al.

Deep learning models have attracted lots of research attention in time series classification (TSC) task in the past two decades. Recently, deep neural networks (DNN) have surpassed classical distance-based methods and achieved state-of-the-art performance. Despite their promising performance, deep neural networks (DNNs) have been shown to rely on spurious correlations present in the training data, which can hinder generalization. For instance, a model might incorrectly associate the presence of grass with the label ``cat" if the training set have majority of cats lying in grassy backgrounds. However, the shortcut behavior of DNNs in time series remain under-explored. Most existing shortcut work are relying on external attributes such as gender, patients group, instead of focus on the internal bias behavior in time series models. In this paper, we take the first step to investigate and establish point-based shortcut learning behavior in deep learning time series classification. We further propose a simple detection method based on other class to detect shortcut occurs without relying on test data or clean training classes. We test our proposed method in UCR time series datasets.

Jie Peng, Shuang Zhou, Longwei Yang et al.

Cancer prognosis is a critical task that involves predicting patient outcomes and survival rates. To enhance prediction accuracy, previous studies have integrated diverse data modalities, such as clinical notes, medical images, and genomic data, leveraging their complementary information. However, existing approaches face two major limitations. First, they struggle to incorporate newly arrived data with varying distributions into training, such as patient records from different hospitals, thus rendering sub-optimal generalizability and limited utility in real-world applications. Second, most multimodal integration methods rely on simplistic concatenation or task-specific pipelines, which fail to capture the complex interdependencies across modalities. To address these, we propose a continually evolving multi-modal foundation model. Extensive experiments on the TCGA dataset demonstrate the effectiveness of our approach, highlighting its potential to advance cancer prognosis by enabling robust and adaptive multimodal integration.

Guanchu Wang, Yu-Neng Chuang, Fan Yang et al.

Explainable machine learning significantly improves the transparency of deep neural networks. However, existing work is constrained to explaining the behavior of individual model predictions, and lacks the ability to transfer the explanation across various models and tasks. This limitation results in explaining various tasks being time- and resource-consuming. To address this problem, we introduce a Transferable Vision Explainer (TVE) that can effectively explain various vision models in downstream tasks. Specifically, the transferability of TVE is realized through a pre-training process on large-scale datasets towards learning the meta-attribution. This meta-attribution leverages the versatility of generic backbone encoders to comprehensively encode the attribution knowledge for the input instance, which enables TVE to seamlessly transfer to explain various downstream tasks, without the need for training on task-specific data. Empirical studies involve explaining three different architectures of vision models across three diverse downstream datasets. The experimental results indicate TVE is effective in explaining these tasks without the need for additional training on downstream data.

Hengrui Gu, Kaixiong Zhou, Xiaotian Han et al.

Multi-hop question answering (MQA) is one of the challenging tasks to evaluate machine's comprehension and reasoning abilities, where large language models (LLMs) have widely achieved the human-comparable performance. Due to the dynamics of knowledge facts in real world, knowledge editing has been explored to update model with the up-to-date facts while avoiding expensive re-training or fine-tuning. Starting from the edited fact, the updated model needs to provide cascading changes in the chain of MQA. The previous art simply adopts a mix-up prompt to instruct LLMs conducting multiple reasoning tasks sequentially, including question decomposition, answer generation, and conflict checking via comparing with edited facts. However, the coupling of these functionally-diverse reasoning tasks inhibits LLMs' advantages in comprehending and answering questions while disturbing them with the unskilled task of conflict checking. We thus propose a framework, Programmable knowledge editing for Multi-hop Question Answering (PokeMQA), to decouple the jobs. Specifically, we prompt LLMs to decompose knowledge-augmented multi-hop question, while interacting with a detached trainable scope detector to modulate LLMs behavior depending on external conflict signal. The experiments on three LLM backbones and two benchmark datasets validate our superiority in knowledge editing of MQA, outperforming all competitors by a large margin in almost all settings and consistently producing reliable reasoning process.

Zirui Liu, Zhimeng Jiang, Shaochen Zhong et al.

Despite Graph Neural Networks (GNNs) have achieved prominent success in many graph-based learning problem, such as credit risk assessment in financial networks and fake news detection in social networks. However, the trained GNNs still make errors and these errors may cause serious negative impact on society. \textit{Model editing}, which corrects the model behavior on wrongly predicted target samples while leaving model predictions unchanged on unrelated samples, has garnered significant interest in the fields of computer vision and natural language processing. However, model editing for graph neural networks (GNNs) is rarely explored, despite GNNs' widespread applicability. To fill the gap, we first observe that existing model editing methods significantly deteriorate prediction accuracy (up to $50\%$ accuracy drop) in GNNs while a slight accuracy drop in multi-layer perception (MLP). The rationale behind this observation is that the node aggregation in GNNs will spread the editing effect throughout the whole graph. This propagation pushes the node representation far from its original one. Motivated by this observation, we propose \underline{E}ditable \underline{G}raph \underline{N}eural \underline{N}etworks (EGNN), a neighbor propagation-free approach to correct the model prediction on misclassified nodes. Specifically, EGNN simply stitches an MLP to the underlying GNNs, where the weights of GNNs are frozen during model editing. In this way, EGNN disables the propagation during editing while still utilizing the neighbor propagation scheme for node prediction to obtain satisfactory results. Experiments demonstrate that EGNN outperforms existing baselines in terms of effectiveness (correcting wrong predictions with lower accuracy drop), generalizability (correcting wrong predictions for other similar nodes), and efficiency (low training time and memory) on various graph datasets.

Zirui Liu, Guanchu Wang, Shaochen Zhong et al.

With the rapid growth in model size, fine-tuning the large pre-trained language model has become increasingly difficult due to its extensive memory usage. Previous works usually focus on reducing the number of trainable parameters in the network. While the model parameters do contribute to memory usage, the primary memory bottleneck during training arises from storing feature maps, also known as activations, as they are crucial for gradient calculation. Notably, neural networks are usually trained using stochastic gradient descent. We argue that in stochastic optimization, models can handle noisy gradients as long as the gradient estimator is unbiased with reasonable variance. Following this motivation, we propose a new family of unbiased estimators called WTA-CRS, for matrix production with reduced variance, which only requires storing the sub-sampled activations for calculating the gradient. Our work provides both theoretical and experimental evidence that, in the context of tuning transformers, our proposed estimators exhibit lower variance compared to existing ones. By replacing the linear operation with our approximated one in transformers, we can achieve up to 2.7$\times$ peak memory reduction with almost no accuracy drop and enables up to $6.4\times$ larger batch size. Under the same hardware, WTA-CRS enables better down-streaming task performance by applying larger models and/or faster training speed with larger batch sizes.

Zhaozhuo Xu, Zirui Liu, Beidi Chen et al.

While the numerous parameters in Large Language Models (LLMs) contribute to their superior performance, this massive scale makes them inefficient and memory-hungry. Thus, they are hard to deploy on commodity hardware, such as one single GPU. Given the memory and power constraints of such devices, model compression methods are widely employed to reduce both the model size and inference latency, which essentially trades off model quality in return for improved efficiency. Thus, optimizing this accuracy-efficiency trade-off is crucial for the LLM deployment on commodity hardware. In this paper, we introduce a new perspective to optimize this trade-off by prompting compressed models. Specifically, we first observe that for certain questions, the generation quality of a compressed LLM can be significantly improved by adding carefully designed hard prompts, though this isn't the case for all questions. Based on this observation, we propose a soft prompt learning method where we expose the compressed model to the prompt learning process, aiming to enhance the performance of prompts. Our experimental analysis suggests our soft prompt strategy greatly improves the performance of the 8x compressed LLaMA-7B model (with a joint 4-bit quantization and 50% weight pruning compression), allowing them to match their uncompressed counterparts on popular benchmarks. Also, we demonstrate that these learned prompts can be transferred across various datasets, tasks, and compression levels. Hence with this transferability, we can stitch the soft prompt to a newly compressed model to improve the test-time accuracy in an ``in-situ'' way.

Haotian Xue, Kaixiong Zhou, Tianlong Chen et al.

Despite the recent advances of graph neural networks (GNNs) in modeling graph data, the training of GNNs on large datasets is notoriously hard due to the overfitting. Adversarial training, which augments data with the worst-case adversarial examples, has been widely demonstrated to improve model's robustness against adversarial attacks and generalization ability. However, while the previous adversarial training generally focuses on protecting GNNs from spiteful attacks, it remains unclear how the adversarial training could improve the generalization abilities of GNNs in the graph analytics problem. In this paper, we investigate GNNs from the lens of weight and feature loss landscapes, i.e., the loss changes with respect to model weights and node features, respectively. We draw the conclusion that GNNs are prone to falling into sharp local minima in these two loss landscapes, where GNNs possess poor generalization performances. To tackle this problem, we construct the co-adversarial perturbation (CAP) optimization problem in terms of weights and features, and design the alternating adversarial perturbation algorithm to flatten the weight and feature loss landscapes alternately. Furthermore, we divide the training process into two stages: one conducting the standard cross-entropy minimization to ensure the quick convergence of GNN models, the other applying our alternating adversarial training to avoid falling into locally sharp minima. The extensive experiments demonstrate our CAP can generally improve the generalization performance of GNNs on a variety of benchmark graph datasets.

Kai Guo, Kaixiong Zhou, Xia Hu et al.

Graph neural networks (GNNs) have received tremendous attention due to their superiority in learning node representations. These models rely on message passing and feature transformation functions to encode the structural and feature information from neighbors. However, stacking more convolutional layers significantly decreases the performance of GNNs. Most recent studies attribute this limitation to the over-smoothing issue, where node embeddings converge to indistinguishable vectors. Through a number of experimental observations, we argue that the main factor degrading the performance is the unstable forward normalization and backward gradient resulted from the improper design of the feature transformation, especially for shallow GNNs where the over-smoothing has not happened. Therefore, we propose a novel orthogonal feature transformation, named Ortho-GConv, which could generally augment the existing GNN backbones to stabilize the model training and improve the model's generalization performance. Specifically, we maintain the orthogonality of the feature transformation comprehensively from three perspectives, namely hybrid weight initialization, orthogonal transformation, and orthogonal regularization. By equipping the existing GNNs (e.g. GCN, JKNet, GCNII) with Ortho-GConv, we demonstrate the generality of the orthogonal feature transformation to enable stable training, and show its effectiveness for node and graph classification tasks.

Kaixiong Zhou, Ninghao Liu, Fan Yang et al.

Graph neural networks (GNNs), which learn the node representations by recursively aggregating information from its neighbors, have become a predominant computational tool in many domains. To handle large-scale graphs, most of the existing methods partition the input graph into multiple sub-graphs (e.g., through node clustering) and apply batch training to save memory cost. However, such batch training will lead to label bias within each batch, and then result in over-confidence in model predictions. Since the connected nodes with positively related labels tend to be assigned together, the traditional cross-entropy minimization process will attend on the predictions of biased classes in the batch, and may intensify the overfitting issue. To overcome the label bias problem, we propose the adaptive label smoothing (ALS) method to replace the one-hot hard labels with smoothed ones, which learns to allocate label confidences from the biased classes to the others. Specifically, ALS propagates node labels to aggregate the neighborhood label distribution in a pre-processing step, and then updates the optimal smoothed labels online to adapt to specific graph structure. Experiments on the real-world datasets demonstrate that ALS can be generally applied to the main scalable learning frameworks to calibrate the biased labels and improve generalization performances.

Kaixiong Zhou, Xiao Huang, Daochen Zha et al.

Graph neural networks (GNNs) integrate deep architectures and topological structure modeling in an effective way. However, the performance of existing GNNs would decrease significantly when they stack many layers, because of the over-smoothing issue. Node embeddings tend to converge to similar vectors when GNNs keep recursively aggregating the representations of neighbors. To enable deep GNNs, several methods have been explored recently. But they are developed from either techniques in convolutional neural networks or heuristic strategies. There is no generalizable and theoretical principle to guide the design of deep GNNs. To this end, we analyze the bottleneck of deep GNNs by leveraging the Dirichlet energy of node embeddings, and propose a generalizable principle to guide the training of deep GNNs. Based on it, a novel deep GNN framework -- EGNN is designed. It could provide lower and upper constraints in terms of Dirichlet energy at each layer to avoid over-smoothing. Experimental results demonstrate that EGNN achieves state-of-the-art performance by using deep layers.