Shu Wu

LG
h-index42
128papers
10,358citations
Novelty51%
AI Score62

128 Papers

LGOct 8, 2023Code
GSLB: The Graph Structure Learning Benchmark

Zhixun Li, Liang Wang, Xin Sun et al. · cmu

Graph Structure Learning (GSL) has recently garnered considerable attention due to its ability to optimize both the parameters of Graph Neural Networks (GNNs) and the computation graph structure simultaneously. Despite the proliferation of GSL methods developed in recent years, there is no standard experimental setting or fair comparison for performance evaluation, which creates a great obstacle to understanding the progress in this field. To fill this gap, we systematically analyze the performance of GSL in different scenarios and develop a comprehensive Graph Structure Learning Benchmark (GSLB) curated from 20 diverse graph datasets and 16 distinct GSL algorithms. Specifically, GSLB systematically investigates the characteristics of GSL in terms of three dimensions: effectiveness, robustness, and complexity. We comprehensively evaluate state-of-the-art GSL algorithms in node- and graph-level tasks, and analyze their performance in robust learning and model complexity. Further, to facilitate reproducible research, we have developed an easy-to-use library for training, evaluating, and visualizing different GSL methods. Empirical results of our extensive experiments demonstrate the ability of GSL and reveal its potential benefits on various downstream tasks, offering insights and opportunities for future research. The code of GSLB is available at: https://github.com/GSL-Benchmark/GSLB.

CHEM-PHSep 15, 2023
Uncovering Neural Scaling Laws in Molecular Representation Learning

Dingshuo Chen, Yanqiao Zhu, Jieyu Zhang et al. · uw

Molecular Representation Learning (MRL) has emerged as a powerful tool for drug and materials discovery in a variety of tasks such as virtual screening and inverse design. While there has been a surge of interest in advancing model-centric techniques, the influence of both data quantity and quality on molecular representations is not yet clearly understood within this field. In this paper, we delve into the neural scaling behaviors of MRL from a data-centric viewpoint, examining four key dimensions: (1) data modalities, (2) dataset splitting, (3) the role of pre-training, and (4) model capacity. Our empirical studies confirm a consistent power-law relationship between data volume and MRL performance across these dimensions. Additionally, through detailed analysis, we identify potential avenues for improving learning efficiency. To challenge these scaling laws, we adapt seven popular data pruning strategies to molecular data and benchmark their performance. Our findings underline the importance of data-centric MRL and highlight possible directions for future research.

IRJul 26, 2024Code
Modality-Balanced Learning for Multimedia Recommendation

Jinghao Zhang, Guofan Liu, Qiang Liu et al.

Many recommender models have been proposed to investigate how to incorporate multimodal content information into traditional collaborative filtering framework effectively. The use of multimodal information is expected to provide more comprehensive information and lead to superior performance. However, the integration of multiple modalities often encounters the modal imbalance problem: since the information in different modalities is unbalanced, optimizing the same objective across all modalities leads to the under-optimization problem of the weak modalities with a slower convergence rate or lower performance. Even worse, we find that in multimodal recommendation models, all modalities suffer from the problem of insufficient optimization. To address these issues, we propose a Counterfactual Knowledge Distillation method that could solve the imbalance problem and make the best use of all modalities. Through modality-specific knowledge distillation, it could guide the multimodal model to learn modality-specific knowledge from uni-modal teachers. We also design a novel generic-and-specific distillation loss to guide the multimodal student to learn wider-and-deeper knowledge from teachers. Additionally, to adaptively recalibrate the focus of the multimodal model towards weaker modalities during training, we estimate the causal effect of each modality on the training objective using counterfactual inference techniques, through which we could determine the weak modalities, quantify the imbalance degree and re-weight the distillation loss accordingly. Our method could serve as a plug-and-play module for both late-fusion and early-fusion backbones. Extensive experiments on six backbones show that our proposed method can improve the performance by a large margin. The source code will be released at \url{https://github.com/CRIPAC-DIG/Balanced-Multimodal-Rec}

LGMar 13, 2022
A Survey on Deep Graph Generation: Methods and Applications

Yanqiao Zhu, Yuanqi Du, Yinkai Wang et al. · uw

Graphs are ubiquitous in encoding relational information of real-world objects in many domains. Graph generation, whose purpose is to generate new graphs from a distribution similar to the observed graphs, has received increasing attention thanks to the recent advances of deep learning models. In this paper, we conduct a comprehensive review on the existing literature of deep graph generation from a variety of emerging methods to its wide application areas. Specifically, we first formulate the problem of deep graph generation and discuss its difference with several related graph learning tasks. Secondly, we divide the state-of-the-art methods into three categories based on model architectures and summarize their generation strategies. Thirdly, we introduce three key application areas of deep graph generation. Lastly, we highlight challenges and opportunities in the future study of deep graph generation. We hope that our survey will be useful for researchers and practitioners who are interested in this exciting and rapidly-developing field.

LGJun 1, 2022
RMT-Net: Reject-aware Multi-Task Network for Modeling Missing-not-at-random Data in Financial Credit Scoring

Qiang Liu, Yingtao Luo, Shu Wu et al. · cmu

In financial credit scoring, loan applications may be approved or rejected. We can only observe default/non-default labels for approved samples but have no observations for rejected samples, which leads to missing-not-at-random selection bias. Machine learning models trained on such biased data are inevitably unreliable. In this work, we find that the default/non-default classification task and the rejection/approval classification task are highly correlated, according to both real-world data study and theoretical analysis. Consequently, the learning of default/non-default can benefit from rejection/approval. Accordingly, we for the first time propose to model the biased credit scoring data with Multi-Task Learning (MTL). Specifically, we propose a novel Reject-aware Multi-Task Network (RMT-Net), which learns the task weights that control the information sharing from the rejection/approval task to the default/non-default task by a gating network based on rejection probabilities. RMT-Net leverages the relation between the two tasks that the larger the rejection probability, the more the default/non-default task needs to learn from the rejection/approval task. Furthermore, we extend RMT-Net to RMT-Net++ for modeling scenarios with multiple rejection/approval strategies. Extensive experiments are conducted on several datasets, and strongly verifies the effectiveness of RMT-Net on both approved and rejected samples. In addition, RMT-Net++ further improves RMT-Net's performances.

CLJul 17, 2024Code
Navigating the Noisy Crowd: Finding Key Information for Claim Verification

Haisong Gong, Huanhuan Ma, Qiang Liu et al.

Claim verification is a task that involves assessing the truthfulness of a given claim based on multiple evidence pieces. Using large language models (LLMs) for claim verification is a promising way. However, simply feeding all the evidence pieces to an LLM and asking if the claim is factual does not yield good results. The challenge lies in the noisy nature of both the evidence and the claim: evidence passages typically contain irrelevant information, with the key facts hidden within the context, while claims often convey multiple aspects simultaneously. To navigate this "noisy crowd" of information, we propose EACon (Evidence Abstraction and Claim Deconstruction), a framework designed to find key information within evidence and verify each aspect of a claim separately. EACon first finds keywords from the claim and employs fuzzy matching to select relevant keywords for each raw evidence piece. These keywords serve as a guide to extract and summarize critical information into abstracted evidence. Subsequently, EACon deconstructs the original claim into subclaims, which are then verified against both abstracted and raw evidence individually. We evaluate EACon using two open-source LLMs on two challenging datasets. Results demonstrate that EACon consistently and substantially improve LLMs' performance in claim verification.

CLJan 16Code
Predict the Retrieval! Test time adaptation for Retrieval Augmented Generation

Xin Sun, Zhongqi Chen, Qiang Liu et al.

Retrieval-Augmented Generation (RAG) has emerged as a powerful approach for enhancing large language models' question-answering capabilities through the integration of external knowledge. However, when adapting RAG systems to specialized domains, challenges arise from distribution shifts, resulting in suboptimal generalization performance. In this work, we propose TTARAG, a test-time adaptation method that dynamically updates the language model's parameters during inference to improve RAG system performance in specialized domains. Our method introduces a simple yet effective approach where the model learns to predict retrieved content, enabling automatic parameter adjustment to the target domain. Through extensive experiments across six specialized domains, we demonstrate that TTARAG achieves substantial performance improvements over baseline RAG systems. Code available at https://github.com/sunxin000/TTARAG.

CLApr 25, 2023
Out-of-distribution Evidence-aware Fake News Detection via Dual Adversarial Debiasing

Qiang Liu, Junfei Wu, Shu Wu et al.

Evidence-aware fake news detection aims to conduct reasoning between news and evidence, which is retrieved based on news content, to find uniformity or inconsistency. However, we find evidence-aware detection models suffer from biases, i.e., spurious correlations between news/evidence contents and true/fake news labels, and are hard to be generalized to Out-Of-Distribution (OOD) situations. To deal with this, we propose a novel Dual Adversarial Learning (DAL) approach. We incorporate news-aspect and evidence-aspect debiasing discriminators, whose targets are both true/fake news labels, in DAL. Then, DAL reversely optimizes news-aspect and evidence-aspect debiasing discriminators to mitigate the impact of news and evidence content biases. At the same time, DAL also optimizes the main fake news predictor, so that the news-evidence interaction module can be learned. This process allows us to teach evidence-aware fake news detection models to better conduct news-evidence reasoning, and minimize the impact of content biases. To be noted, our proposed DAL approach is a plug-and-play module that works well with existing backbones. We conduct comprehensive experiments under two OOD settings, and plug DAL in four evidence-aware fake news detection backbones. Results demonstrate that, DAL significantly and stably outperforms the original backbones and some competitive debiasing methods.

78.3IRJun 2
Uncovering Competing Poisoning Attacks in Retrieval-Augmented Generation

Liuji Chen, Xiaofang Yang, Yuanzhuo Lu et al.

Retrieval-Augmented Generation (RAG) systems improve the factual grounding of large language models (LLMs) but remain vulnerable to retrieval poisoning, where adversaries seed the corpus with manipulated content. Prior work largely evaluates this threat under a simplified single-attacker assumption. In practice, however, high-value or high-visibility queries attract multiple adversaries with conflicting objectives. Motivated by real cases, we introduce the setting of competing attacks, in which multiple attackers simultaneously attempt to steer the same or closely related query toward different targets. We formalize this threat model and propose competitive effectiveness, a metric that quantifies an attacker's advantage under competition. Extensive experiments show that many strategies that succeed in the single-attacker regime degrade markedly under competition, revealing performance inversions and highlighting the limits of conventional metrics such as attack success rate and F1. Furthermore, we present PoisonArena, a standardized framework and benchmark for evaluating poisoning attacks and defenses under realistic, multi-adversary conditions.

88.6CRJun 2
SEEM: Exploiting Black-Box Text Attacks to Manipulate Tool Selection

Liuji Chen, Hao Gao, Jinghao Zhang et al.

Tool learning has emerged as a powerful auxiliary mechanism that extends the capabilities of large language models (LLMs), enabling them to address complex tasks that demand real-time relevance or high-precision operations. However, beneath this strength lie significant security risks. Prior studies have primarily concentrated on corrupting the outputs of invoked tools, while largely overlooking the vulnerability of the tool selection process itself. To bridge this gap, we introduce a black-box, text-based attack that substantially increases the likelihood of a target tool being selected. We propose SEEM, a two-level coarse-to-fine perturbation method that operates at both the word and character levels. Through comprehensive experiments, we show that merely perturbing the textual information of tools can markedly raise the probability of the target tool being prioritized and ranked higher among candidates. Our findings expose critical weaknesses in the tool selection mechanism and lay the groundwork for developing defenses to secure this essential process.

89.7CLJun 2
KBQA-R1: Reinforcing Large Language Models for Knowledge Base Question Answering

Xin Sun, Zhongqi Chen, Xing Zheng et al.

Knowledge Base Question Answering (KBQA) challenges models to bridge the gap between natural language and strict knowledge graph schemas by generating executable logical forms. While Large Language Models (LLMs) have advanced this field, current approaches often struggle with a dichotomy of failure: they either generate hallucinated queries without verifying schema existence or exhibit rigid, template-based reasoning that mimics synthesized traces without true comprehension of the environment. To address these limitations, we present \textbf{KBQA-R1}, a framework that shifts the paradigm from text imitation to interaction optimization via Reinforcement Learning. Treating KBQA as a multi-turn decision process, our model learns to navigate the knowledge base using a list of actions, leveraging Group Relative Policy Optimization (GRPO) to refine its strategies based on concrete execution feedback rather than static supervision. Furthermore, we introduce \textbf{Referenced Rejection Sampling (RRS)}, a data synthesis method that resolves cold-start challenges by strictly aligning reasoning traces with ground-truth action sequences. Extensive experiments on WebQSP, GrailQA, and GraphQuestions demonstrate that KBQA-R1 achieves state-of-the-art performance, effectively grounding LLM reasoning in verifiable execution.

IRJun 25, 2023
Mining Stable Preferences: Adaptive Modality Decorrelation for Multimedia Recommendation

Jinghao Zhang, Qiang Liu, Shu Wu et al.

Multimedia content is of predominance in the modern Web era. In real scenarios, multiple modalities reveal different aspects of item attributes and usually possess different importance to user purchase decisions. However, it is difficult for models to figure out users' true preference towards different modalities since there exists strong statistical correlation between modalities. Even worse, the strong statistical correlation might mislead models to learn the spurious preference towards inconsequential modalities. As a result, when data (modal features) distribution shifts, the learned spurious preference might not guarantee to be as effective on the inference set as on the training set. We propose a novel MOdality DEcorrelating STable learning framework, MODEST for brevity, to learn users' stable preference. Inspired by sample re-weighting techniques, the proposed method aims to estimate a weight for each item, such that the features from different modalities in the weighted distribution are decorrelated. We adopt Hilbert Schmidt Independence Criterion (HSIC) as independence testing measure which is a kernel-based method capable of evaluating the correlation degree between two multi-dimensional and non-linear variables. Our method could be served as a play-and-plug module for existing multimedia recommendation backbones. Extensive experiments on four public datasets and four state-of-the-art multimedia recommendation backbones unequivocally show that our proposed method can improve the performances by a large margin.

79.9AIJun 1
Learning When Not to Act: Mitigating Tool Abuse in Agentic Reinforcement Learning

Liuji Chen, Dianxing Tang, Xing Shi et al.

Agentic reinforcement learning can induce tool abuse, where models overuse external tools even for queries solvable by internal reasoning. Existing approaches mitigate this issue with uniform tool-use penalties or hard limits, which reduce tool frequency but may also suppress useful tool-assisted exploration. We propose EAPO, an Efficient Agentic Policy Optimization framework that learns selective tool use. EAPO introduces tool-free trajectories into each rollout group, applies difficulty-aware reward shaping to penalize redundant tool calls mainly on easier queries, and uses confidence-aware token reweighting to improve policy learning. Across nine mathematical and knowledge-intensive reasoning benchmarks, EAPO consistently improves the accuracy efficiency trade-off on Qwen2.5-3B, Qwen2.5-7B, and Llama3.1-8B. Compared with GRPO, EAPO improves average performance by 10.45%, 7.27%, and 9.69%, while reducing average tool calls by 18.33%, 18.33%, and 24.59%, respectively. These results show that agents can learn when not to use tools without compromising tool-integrated reasoning.

AIOct 15, 2023
EX-FEVER: A Dataset for Multi-hop Explainable Fact Verification

Huanhuan Ma, Weizhi Xu, Yifan Wei et al.

Fact verification aims to automatically probe the veracity of a claim based on several pieces of evidence. Existing works are always engaging in accuracy improvement, let alone explainability, a critical capability of fact verification systems. Constructing an explainable fact verification system in a complex multi-hop scenario is consistently impeded by the absence of a relevant, high-quality dataset. Previous datasets either suffer from excessive simplification or fail to incorporate essential considerations for explainability. To address this, we present EXFEVER, a pioneering dataset for multi-hop explainable fact verification. With over 60,000 claims involving 2-hop and 3-hop reasoning, each is created by summarizing and modifying information from hyperlinked Wikipedia documents. Each instance is accompanied by a veracity label and an explanation that outlines the reasoning path supporting the veracity classification. Additionally, we demonstrate a novel baseline system on our EX-FEVER dataset, showcasing document retrieval, explanation generation, and claim verification, and validate the significance of our dataset. Furthermore, we highlight the potential of utilizing Large Language Models in the fact verification task. We hope our dataset could make a significant contribution by providing ample opportunities to explore the integration of natural language explanations in the domain of fact verification.

IRApr 12, 2023
Deep Stable Multi-Interest Learning for Out-of-distribution Sequential Recommendation

Qiang Liu, Zhaocheng Liu, Zhenxi Zhu et al.

Recently, multi-interest models, which extract interests of a user as multiple representation vectors, have shown promising performances for sequential recommendation. However, none of existing multi-interest recommendation models consider the Out-Of-Distribution (OOD) generalization problem, in which interest distribution may change. Considering multiple interests of a user are usually highly correlated, the model has chance to learn spurious correlations between noisy interests and target items. Once the data distribution changes, the correlations among interests may also change, and the spurious correlations will mislead the model to make wrong predictions. To tackle with above OOD generalization problem, we propose a novel multi-interest network, named DEep Stable Multi-Interest Learning (DESMIL), which attempts to de-correlate the extracted interests in the model, and thus spurious correlations can be eliminated. DESMIL applies an attentive module to extract multiple interests, and then selects the most important one for making final predictions. Meanwhile, DESMIL incorporates a weighted correlation estimation loss based on Hilbert-Schmidt Independence Criterion (HSIC), with which training samples are weighted, to minimize the correlations among extracted interests. Extensive experiments have been conducted under both OOD and random settings, and up to 36.8% and 21.7% relative improvements are achieved respectively.

LGOct 22, 2022
The Devil is in the Conflict: Disentangled Information Graph Neural Networks for Fraud Detection

Zhixun Li, Dingshuo Chen, Qiang Liu et al.

Graph-based fraud detection has heretofore received considerable attention. Owning to the great success of Graph Neural Networks (GNNs), many approaches adopting GNNs for fraud detection has been gaining momentum. However, most existing methods are based on the strong inductive bias of homophily, which indicates that the context neighbors tend to have same labels or similar features. In real scenarios, fraudsters often engage in camouflage behaviors in order to avoid detection system. Therefore, the homophilic assumption no longer holds, which is known as the inconsistency problem. In this paper, we argue that the performance degradation is mainly attributed to the inconsistency between topology and attribute. To address this problem, we propose to disentangle the fraud network into two views, each corresponding to topology and attribute respectively. Then we propose a simple and effective method that uses the attention mechanism to adaptively fuse two views which captures data-specific preference. In addition, we further improve it by introducing mutual information constraints for topology and attribute. To this end, we propose a Disentangled Information Graph Neural Network (DIGNN) model, which utilizes variational bounds to find an approximate solution to our proposed optimization objective function. Extensive experiments demonstrate that our model can significantly outperform stateof-the-art baselines on real-world fraud detection datasets.

CLOct 11, 2022
Adversarial Contrastive Learning for Evidence-aware Fake News Detection with Graph Neural Networks

Junfei Wu, Weizhi Xu, Qiang Liu et al.

The prevalence and perniciousness of fake news have been a critical issue on the Internet, which stimulates the development of automatic fake news detection in turn. In this paper, we focus on evidence-based fake news detection, where several evidences are utilized to probe the veracity of news (i.e., a claim). Most previous methods first employ sequential models to embed the semantic information and then capture the claim-evidence interaction based on attention mechanisms. Despite their effectiveness, they still suffer from three weaknesses. Firstly, sequential models fail to integrate the relevant information that is scattered far apart in evidences. Secondly, they underestimate much redundant information in evidences may be useless or harmful. Thirdly, insufficient data utilization limits the separability and reliability of representations captured by the model. To solve these problems, we propose a unified Graph-based sEmantic structure mining framework with ConTRAstive Learning, namely GETRAL in short. Specifically, we first model claims and evidences as graph-structured data to capture the long-distance semantic dependency. Consequently, we reduce information redundancy by performing graph structure learning. Then the fine-grained semantic representations are fed into the claim-evidence interaction module for predictions. Finally, an adversarial contrastive learning module is applied to make full use of data and strengthen representation learning. Comprehensive experiments have demonstrated the superiority of GETRAL over the state-of-the-arts and validated the efficacy of semantic mining with graph structure and contrastive learning.

LGAug 8, 2024
DIVE: Subgraph Disagreement for Graph Out-of-Distribution Generalization

Xin Sun, Liang Wang, Qiang Liu et al.

This paper addresses the challenge of out-of-distribution (OOD) generalization in graph machine learning, a field rapidly advancing yet grappling with the discrepancy between source and target data distributions. Traditional graph learning algorithms, based on the assumption of uniform distribution between training and test data, falter in real-world scenarios where this assumption fails, resulting in suboptimal performance. A principal factor contributing to this suboptimal performance is the inherent simplicity bias of neural networks trained through Stochastic Gradient Descent (SGD), which prefer simpler features over more complex yet equally or more predictive ones. This bias leads to a reliance on spurious correlations, adversely affecting OOD performance in various tasks such as image recognition, natural language understanding, and graph classification. Current methodologies, including subgraph-mixup and information bottleneck approaches, have achieved partial success but struggle to overcome simplicity bias, often reinforcing spurious correlations. To tackle this, we propose DIVE, training a collection of models to focus on all label-predictive subgraphs by encouraging the models to foster divergence on the subgraph mask, which circumvents the limitation of a model solely focusing on the subgraph corresponding to simple structural patterns. Specifically, we employs a regularizer to punish overlap in extracted subgraphs across models, thereby encouraging different models to concentrate on distinct structural patterns. Model selection for robust OOD performance is achieved through validation accuracy. Tested across four datasets from GOOD benchmark and one dataset from DrugOOD benchmark, our approach demonstrates significant improvement over existing methods, effectively addressing the simplicity bias and enhancing generalization in graph machine learning.

AIFeb 2, 2023
MetaTKG: Learning Evolutionary Meta-Knowledge for Temporal Knowledge Graph Reasoning

Yuwei Xia, Mengqi Zhang, Qiang Liu et al.

Reasoning over Temporal Knowledge Graphs (TKGs) aims to predict future facts based on given history. One of the key challenges for prediction is to learn the evolution of facts. Most existing works focus on exploring evolutionary information in history to obtain effective temporal embeddings for entities and relations, but they ignore the variation in evolution patterns of facts, which makes them struggle to adapt to future data with different evolution patterns. Moreover, new entities continue to emerge along with the evolution of facts over time. Since existing models highly rely on historical information to learn embeddings for entities, they perform poorly on such entities with little historical information. To tackle these issues, we propose a novel Temporal Meta-learning framework for TKG reasoning, MetaTKG for brevity. Specifically, our method regards TKG prediction as many temporal meta-tasks, and utilizes the designed Temporal Meta-learner to learn evolutionary meta-knowledge from these meta-tasks. The proposed method aims to guide the backbones to learn to adapt quickly to future data and deal with entities with little historical information by the learned meta-knowledge. Specially, in temporal meta-learner, we design a Gating Integration module to adaptively establish temporal correlations between meta-tasks. Extensive experiments on four widely-used datasets and three backbones demonstrate that our method can greatly improve the performance.

LGSep 2, 2024
Beyond Efficiency: Molecular Data Pruning for Enhanced Generalization

Dingshuo Chen, Zhixun Li, Yuyan Ni et al.

With the emergence of various molecular tasks and massive datasets, how to perform efficient training has become an urgent yet under-explored issue in the area. Data pruning (DP), as an oft-stated approach to saving training burdens, filters out less influential samples to form a coreset for training. However, the increasing reliance on pretrained models for molecular tasks renders traditional in-domain DP methods incompatible. Therefore, we propose a Molecular data Pruning framework for enhanced Generalization (MolPeg), which focuses on the source-free data pruning scenario, where data pruning is applied with pretrained models. By maintaining two models with different updating paces during training, we introduce a novel scoring function to measure the informativeness of samples based on the loss discrepancy. As a plug-and-play framework, MolPeg realizes the perception of both source and target domain and consistently outperforms existing DP methods across four downstream tasks. Remarkably, it can surpass the performance obtained from full-dataset training, even when pruning up to 60-70% of the data on HIV and PCBA dataset. Our work suggests that the discovery of effective data-pruning metrics could provide a viable path to both enhanced efficiency and superior generalization in transfer learning.

CLAug 22, 2024
Enhancing Multi-hop Reasoning through Knowledge Erasure in Large Language Model Editing

Mengqi Zhang, Bowen Fang, Qiang Liu et al.

Large language models (LLMs) face challenges with internal knowledge inaccuracies and outdated information. Knowledge editing has emerged as a pivotal approach to mitigate these issues. Although current knowledge editing techniques exhibit promising performance in single-hop reasoning tasks, they show limitations when applied to multi-hop reasoning. Drawing on cognitive neuroscience and the operational mechanisms of LLMs, we hypothesize that the residual single-hop knowledge after editing causes edited models to revert to their original answers when processing multi-hop questions, thereby undermining their performance in multihop reasoning tasks. To validate this hypothesis, we conduct a series of experiments that empirically confirm our assumptions. Building on the validated hypothesis, we propose a novel knowledge editing method that incorporates a Knowledge Erasure mechanism for Large language model Editing (KELE). Specifically, we design an erasure function for residual knowledge and an injection function for new knowledge. Through joint optimization, we derive the optimal recall vector, which is subsequently utilized within a rank-one editing framework to update the parameters of targeted model layers. Extensive experiments on GPT-J and GPT-2 XL demonstrate that KELE substantially enhances the multi-hop reasoning capability of edited LLMs.

LGSep 29, 2022
Improving Molecular Pretraining with Complementary Featurizations

Yanqiao Zhu, Dingshuo Chen, Yuanqi Du et al.

Molecular pretraining, which learns molecular representations over massive unlabeled data, has become a prominent paradigm to solve a variety of tasks in computational chemistry and drug discovery. Recently, prosperous progress has been made in molecular pretraining with different molecular featurizations, including 1D SMILES strings, 2D graphs, and 3D geometries. However, the role of molecular featurizations with their corresponding neural architectures in molecular pretraining remains largely unexamined. In this paper, through two case studies -- chirality classification and aromatic ring counting -- we first demonstrate that different featurization techniques convey chemical information differently. In light of this observation, we propose a simple and effective MOlecular pretraining framework with COmplementary featurizations (MOCO). MOCO comprehensively leverages multiple featurizations that complement each other and outperforms existing state-of-the-art models that solely relies on one or two featurizations on a wide range of molecular property prediction tasks.

LGSep 14, 2023
TCGF: A unified tensorized consensus graph framework for multi-view representation learning

Xiangzhu Meng, Wei Wei, Qiang Liu et al.

Multi-view learning techniques have recently gained significant attention in the machine learning domain for their ability to leverage consistency and complementary information across multiple views. However, there remains a lack of sufficient research on generalized multi-view frameworks that unify existing works into a scalable and robust learning framework, as most current works focus on specific styles of multi-view models. Additionally, most multi-view learning works rely heavily on specific-scale scenarios and fail to effectively comprehend multiple scales holistically. These limitations hinder the effective fusion of essential information from multiple views, resulting in poor generalization. To address these limitations, this paper proposes a universal multi-view representation learning framework named Tensorized Consensus Graph Framework (TCGF). Specifically, it first provides a unified framework for existing multi-view works to exploit the representations for individual view, which aims to be suitable for arbitrary assumptions and different-scales datasets. Then, stacks them into a tensor under alignment basics as a high-order representation, allowing for the smooth propagation of consistency and complementary information across all views. Moreover, TCGF proposes learning a consensus embedding shared by adaptively collaborating all views to uncover the essential structure of the multi-view data, which utilizes view-consensus grouping effect to regularize the view-consensus representation. To further facilitate related research, we provide a specific implementation of TCGF for large-scale datasets, which can be efficiently solved by applying the alternating optimization strategy. Experimental results conducted on seven different-scales datasets indicate the superiority of the proposed TCGF against existing state-of-the-art multi-view learning methods.

AISep 14, 2023
TiBGL: Template-induced Brain Graph Learning for Functional Neuroimaging Analysis

Xiangzhu Meng, Wei Wei, Qiang Liu et al.

In recent years, functional magnetic resonance imaging has emerged as a powerful tool for investigating the human brain's functional connectivity networks. Related studies demonstrate that functional connectivity networks in the human brain can help to improve the efficiency of diagnosing neurological disorders. However, there still exist two challenges that limit the progress of functional neuroimaging. Firstly, there exists an abundance of noise and redundant information in functional connectivity data, resulting in poor performance. Secondly, existing brain network models have tended to prioritize either classification performance or the interpretation of neuroscience findings behind the learned models. To deal with these challenges, this paper proposes a novel brain graph learning framework called Template-induced Brain Graph Learning (TiBGL), which has both discriminative and interpretable abilities. Motivated by the related medical findings on functional connectivites, TiBGL proposes template-induced brain graph learning to extract template brain graphs for all groups. The template graph can be regarded as an augmentation process on brain networks that removes noise information and highlights important connectivity patterns. To simultaneously support the tasks of discrimination and interpretation, TiBGL further develops template-induced convolutional neural network and template-induced brain interpretation analysis. Especially, the former fuses rich information from brain graphs and template brain graphs for brain disorder tasks, and the latter can provide insightful connectivity patterns related to brain disorders based on template brain graphs. Experimental results on three real-world datasets show that the proposed TiBGL can achieve superior performance compared with nine state-of-the-art methods and keep coherent with neuroscience findings in recent literatures.

59.0CLMay 28
GAPD: Gold-Action Policy Distillation for Agentic Reinforcement Learning in Knowledge Base Question Answering

Xin Sun, Jianan Xie, Zhongqi Chen et al.

Reinforcement learning (RL) is a natural fit for agentic knowledge base question answering (KBQA), where a model must issue executable actions, observe knowledge-base feedback, and eventually return an answer. However, current RL-based KBQA systems mainly optimize sparse rewards from the final answer, leaving intermediate action errors weakly supervised. This is especially limiting for logical-form annotated KBQA benchmarks: gold logical forms can be converted into executable action sequences, but existing pipelines use them mainly for warm-start data construction rather than for on-policy RL updates. We propose GAPD, a training-time Gold-Action Policy Distillation framework that adds dense token-level guidance to outcome-based RL. To align gold actions with on-policy student rollouts, GAPD uses MID-ANCHOR MATCHING: it treats the intermediate entities reached during student exploration and gold execution as state anchors, and matches student states to gold states through these explored entity sets. The current policy conditioned on this aligned gold action serves as a stop-gradient teacher, whose token distribution is distilled back to the ordinary student policy over generated action-token spans. GAPD consistently surpasses the current state of the art on WebQSP, GrailQA, and GraphQ.

63.8CVMay 26
Visual-Noise Guided In-Context Distillation for Multimodal Large Language Model Unlearning

Junkai Chen, Yuhao He, Junxiang You et al.

Multimodal Large Language Models (MLLMs) have achieved remarkable progress on vision-language tasks, but they may also memorize and expose sensitive or restricted knowledge, raising concerns about privacy and broader safety risks. Machine Unlearning (MU) provides a promising way to remove targeted undesirable knowledge from trained models without retraining from scratch while preserving general model utility. Nevertheless, effective unlearning in MLLMs remains particularly challenging. Existing training-based methods often struggle to balance unlearning effectiveness and model utility. In contrast, training-free methods such as in-context unlearning preserve model utility by avoiding parameter updates, but they do not remove memorized knowledge at the parameter level and may remain vulnerable to reverse-engineering attacks. More importantly, in-context unlearning is insufficient in multimodal settings, where visual inputs can provide strong conditioning signals and induce undesirable outputs. To address these challenges, we propose Visual-Noise Guided In-Context Distillation (VGID), a distillation-based framework for MLLM unlearning. VGID dynamically constructs an unlearning-oriented teacher distribution from the frozen base model through dual-modal intervention that combines visual perturbation with textual in-context unlearning. The resulting intervention-induced distribution serves as a teacher signal for distillation, guiding the student model toward parameter-level unlearning without requiring external teacher models or explicit undesirable response annotations. Experimental results show that VGID achieves strong unlearning effectiveness while preserving competitive model utility, reducing forget set ROUGE-L by 0.371 with only a 0.055 drop in retain set ROUGE-L in a representative setting.

57.2CLMay 26
On the Hidden Costs of Counterfactual Knowledge Training in LLM Unlearning

Xiaotian Ye, Xiaohan Wang, Mengqi Zhang et al.

Counterfactual tuning (CFT) has emerged as a promising paradigm for Large Language Model (LLM) unlearning by training models to generate alternative fictitious knowledge in place of undesired content. However, in this work, we find that this paradigm still underperforms other paradigms in some aspects, and identify two previously overlooked pitfalls underlying this gap: (1) knowledge conflict, where mutual inconsistencies within counterfactual corpora induce conflicting gradients that disrupt parameter optimization, and (2) hallucination spillover, where fitting false targets instills a persistent fabrication bias, inflating hallucination rates on unrelated domains. To systematically diagnose these issues, we introduce RWKU+, an extended benchmark equipped with novel trade-off metrics and gradient-level diagnostic tools. Our work further discusses the limitations and overhead of the paradigm, aiming to provide insights and actionable guidance for more rigorous LLM unlearning research.

CLJan 30
NAG: A Unified Native Architecture for Encoder-free Text-Graph Modeling in Language Models

Haisong Gong, Zhibo Liu, Qiang Liu et al.

Prevailing methods for integrating graphs into Language Models (LMs) typically rely on a segregated architecture: external Graph Neural Networks (GNNs) encode structural topology, while LMs process textual semantics. We argue this approach is suboptimal for text-graphs: it creates a conceptually disjointed interaction paradigm. By segregating structural encoding from semantic processing, these systems must perform a complex implicit alignment between abstract graph tokens and concrete textual elements. Challenging the necessity of external encoders, we propose NAG (Native Architecture for Graphs), a unified framework that internalizes graph processing within the LM's native manifold. Instead of bridging disparate embedding spaces, NAG repurposes the self-attention mechanism to enforce topological dependencies and recalibrates positional IDs to ensure structural equivalence. This allows the model to harness its intrinsic linguistic capability to simultaneously comprehend node and edge content alongside structural topology. We introduce two efficient implementations: NAG-Zero for absolute preservation of the base model's linguistic capabilities, and NAG-LoRA for enhanced structural adaptation. Experiments across diverse graph tasks validate that NAG achieves robust graph comprehension without the overhead of external encoders, offering a simpler, more coherent paradigm for text-graph modeling.

CVFeb 2Code
MIRROR: Manifold Ideal Reference ReconstructOR for Generalizable AI-Generated Image Detection

Ruiqi Liu, Manni Cui, Ziheng Qin et al.

High-fidelity generative models have narrowed the perceptual gap between synthetic and real images, posing serious threats to media security. Most existing AI-generated image (AIGI) detectors rely on artifact-based classification and struggle to generalize to evolving generative traces. In contrast, human judgment relies on stable real-world regularities, with deviations from the human cognitive manifold serving as a more generalizable signal of forgery. Motivated by this insight, we reformulate AIGI detection as a Reference-Comparison problem that verifies consistency with the real-image manifold rather than fitting specific forgery cues. We propose MIRROR (Manifold Ideal Reference ReconstructOR), a framework that explicitly encodes reality priors using a learnable discrete memory bank. MIRROR projects an input into a manifold-consistent ideal reference via sparse linear combination, and uses the resulting residuals as robust detection signals. To evaluate whether detectors reach the "superhuman crossover" required to replace human experts, we introduce the Human-AIGI benchmark, featuring a psychophysically curated human-imperceptible subset. Across 14 benchmarks, MIRROR consistently outperforms prior methods, achieving gains of 2.1% on six standard benchmarks and 8.1% on seven in-the-wild benchmarks. On Human-AIGI, MIRROR reaches 89.6% accuracy across 27 generators, surpassing both lay users and visual experts, and further approaching the human perceptual limit as pretrained backbones scale. The code is publicly available at: https://github.com/349793927/MIRROR

CVFeb 11
Chatting with Images for Introspective Visual Thinking

Junfei Wu, Jian Guan, Qiang Liu et al.

Current large vision-language models (LVLMs) typically rely on text-only reasoning based on a single-pass visual encoding, which often leads to loss of fine-grained visual information. Recently the proposal of ''thinking with images'' attempts to alleviate this limitation by manipulating images via external tools or code; however, the resulting visual states are often insufficiently grounded in linguistic semantics, impairing effective cross-modal alignment - particularly when visual semantics or geometric relationships must be reasoned over across distant regions or multiple images. To address these challenges, we propose ''chatting with images'', a new framework that reframes visual manipulation as language-guided feature modulation. Under the guidance of expressive language prompts, the model dynamically performs joint re-encoding over multiple image regions, enabling tighter coupling between linguistic reasoning and visual state updates. We instantiate this paradigm in ViLaVT, a novel LVLM equipped with a dynamic vision encoder explicitly designed for such interactive visual reasoning, and trained it with a two-stage curriculum combining supervised fine-tuning and reinforcement learning to promote effective reasoning behaviors. Extensive experiments across eight benchmarks demonstrate that ViLaVT achieves strong and consistent improvements, with particularly pronounced gains on complex multi-image and video-based spatial reasoning tasks.

AIJan 29
ToolWeaver: Weaving Collaborative Semantics for Scalable Tool Use in Large Language Models

Bowen Fang, Wen Ye, Yunyue Su et al.

Prevalent retrieval-based tool-use pipelines struggle with a dual semantic challenge: their retrievers often employ encoders that fail to capture complex semantics, while the Large Language Model (LLM) itself lacks intrinsic tool knowledge from its natural language pretraining. Generative methods offer a powerful alternative by unifying selection and execution, tasking the LLM to directly learn and generate tool identifiers. However, the common practice of mapping each tool to a unique new token introduces substantial limitations: it creates a scalability and generalization crisis, as the vocabulary size explodes and each tool is assigned a semantically isolated token. This approach also creates a semantic bottleneck that hinders the learning of collaborative tool relationships, as the model must infer them from sparse co-occurrences of monolithic tool IDs within a vast library. To address these limitations, we propose ToolWeaver, a novel generative tool learning framework that encodes tools into hierarchical sequences. This approach makes vocabulary expansion logarithmic to the number of tools. Crucially, it enables the model to learn collaborative patterns from the dense co-occurrence of shared codes, rather than the sparse co-occurrence of monolithic tool IDs. We generate these structured codes through a novel tokenization process designed to weave together a tool's intrinsic semantics with its extrinsic co-usage patterns. These structured codes are then integrated into the LLM through a generative alignment stage, where the model is fine-tuned to produce the hierarchical code sequences. Evaluation results with nearly 47,000 tools show that ToolWeaver significantly outperforms state-of-the-art methods, establishing a more scalable, generalizable, and semantically-aware foundation for advanced tool-augmented agents.

LGFeb 20, 2024Code
Text-Guided Molecule Generation with Diffusion Language Model

Haisong Gong, Qiang Liu, Shu Wu et al.

Text-guided molecule generation is a task where molecules are generated to match specific textual descriptions. Recently, most existing SMILES-based molecule generation methods rely on an autoregressive architecture. In this work, we propose the Text-Guided Molecule Generation with Diffusion Language Model (TGM-DLM), a novel approach that leverages diffusion models to address the limitations of autoregressive methods. TGM-DLM updates token embeddings within the SMILES string collectively and iteratively, using a two-phase diffusion generation process. The first phase optimizes embeddings from random noise, guided by the text description, while the second phase corrects invalid SMILES strings to form valid molecular representations. We demonstrate that TGM-DLM outperforms MolT5-Base, an autoregressive model, without the need for additional data resources. Our findings underscore the remarkable effectiveness of TGM-DLM in generating coherent and precise molecules with specific properties, opening new avenues in drug discovery and related scientific domains. Code will be released at: https://github.com/Deno-V/tgm-dlm.

85.3CVMay 21
Visual-Advantage On-Policy Distillation for Vision-Language Models

Ruiqi Liu, Xiaolei Lv, Gengsheng Li et al.

On-policy knowledge distillation has proven effective for language models, yet its application to vision-language models (VLMs) remains underexplored. We observe that standard on-policy distillation can improve a student's output quality while failing to strengthen its reliance on visual input: on vision-critical tokens, the student's predictions remain largely unchanged whether or not fine-grained visual detail is present, even though the teacher's predictions depend heavily on it.To make this difference observable, we introduce visual advantage (VA), the token-level log-probability difference when the teacher scores a student-generated rollout with versus without access to fine-grained visual detail. VA is concentrated in a small minority of tokens, and these high-VA tokens are the ones that actually carry the visual supervision signal. This motivates a distillation objective that treats them differently from language scaffolding, so their contribution is not diluted by the abundant surrounding language tokens.We propose Visual-Advantage On-Policy Distillation (VA-OPD), which uses VA at two granularities: rollout-level reweighting by trajectory-averaged VA, and token-level KL averaged within high-VA and low-VA groups separately. We train on two math datasets (Geometry3K and ViRL39K) and evaluate on eight benchmarks covering both mathematical reasoning and visual understanding, across three teacher sizes (4B, 8B, and 32B) on the Qwen3-VL family. VA-OPD improves over standard on-policy distillation on every benchmark, with the gain growing monotonically along both the teacher-size and data-scale axes, suggesting that these factors compound consistently.

CVDec 24, 2025Code
Beyond Artifacts: Real-Centric Envelope Modeling for Reliable AI-Generated Image Detection

Ruiqi Liu, Yi Han, Zhengbo Zhang et al.

The rapid progress of generative models has intensified the need for reliable and robust detection under real-world conditions. However, existing detectors often overfit to generator-specific artifacts and remain highly sensitive to real-world degradations. As generative architectures evolve and images undergo multi-round cross-platform sharing and post-processing (chain degradations), these artifact cues become obsolete and harder to detect. To address this, we propose Real-centric Envelope Modeling (REM), a new paradigm that shifts detection from learning generator artifacts to modeling the robust distribution of real images. REM introduces feature-level perturbations in self-reconstruction to generate near-real samples, and employs an envelope estimator with cross-domain consistency to learn a boundary enclosing the real image manifold. We further build RealChain, a comprehensive benchmark covering both open-source and commercial generators with simulated real-world degradation. Across eight benchmark evaluations, REM achieves an average improvement of 7.5% over state-of-the-art methods, and notably maintains exceptional generalization on the severely degraded RealChain benchmark, establishing a solid foundation for synthetic image detection under real-world conditions. The code and the RealChain benchmark will be made publicly available upon acceptance of the paper.

CLMar 12, 2024Code
VLKEB: A Large Vision-Language Model Knowledge Editing Benchmark

Han Huang, Haitian Zhong, Tao Yu et al.

Recently, knowledge editing on large language models (LLMs) has received considerable attention. Compared to this, editing Large Vision-Language Models (LVLMs) faces extra challenges from diverse data modalities and complicated model components, and data for LVLMs editing are limited. The existing LVLM editing benchmark, which comprises three metrics (Reliability, Locality, and Generality), falls short in the quality of synthesized evaluation images and cannot assess whether models apply edited knowledge in relevant content. Therefore, we employ more reliable data collection methods to construct a new Large $\textbf{V}$ision-$\textbf{L}$anguage Model $\textbf{K}$nowledge $\textbf{E}$diting $\textbf{B}$enchmark, $\textbf{VLKEB}$, and extend the Portability metric for more comprehensive evaluation. Leveraging a multi-modal knowledge graph, our image data are bound with knowledge entities. This can be further used to extract entity-related knowledge, which constitutes the base of editing data. We conduct experiments of different editing methods on five LVLMs, and thoroughly analyze how do they impact the models. The results reveal strengths and deficiencies of these methods and hopefully provide insights for future research. The codes and dataset are available at: https://github.com/VLKEB/VLKEB.

CLFeb 20, 2024Code
Heterogeneous Graph Reasoning for Fact Checking over Texts and Tables

Haisong Gong, Weizhi Xu, Shu wu et al.

Fact checking aims to predict claim veracity by reasoning over multiple evidence pieces. It usually involves evidence retrieval and veracity reasoning. In this paper, we focus on the latter, reasoning over unstructured text and structured table information. Previous works have primarily relied on fine-tuning pretrained language models or training homogeneous-graph-based models. Despite their effectiveness, we argue that they fail to explore the rich semantic information underlying the evidence with different structures. To address this, we propose a novel word-level Heterogeneous-graph-based model for Fact Checking over unstructured and structured information, namely HeterFC. Our approach leverages a heterogeneous evidence graph, with words as nodes and thoughtfully designed edges representing different evidence properties. We perform information propagation via a relational graph neural network, facilitating interactions between claims and evidence. An attention-based method is utilized to integrate information, combined with a language model for generating predictions. We introduce a multitask loss function to account for potential inaccuracies in evidence retrieval. Comprehensive experiments on the large fact checking dataset FEVEROUS demonstrate the effectiveness of HeterFC. Code will be released at: https://github.com/Deno-V/HeterFC.

LGFeb 13, 2025Code
Diffusion Models for Molecules: A Survey of Methods and Tasks

Liang Wang, Chao Song, Zhiyuan Liu et al.

Generative tasks about molecules, including but not limited to molecule generation, are crucial for drug discovery and material design, and have consistently attracted significant attention. In recent years, diffusion models have emerged as an impressive class of deep generative models, sparking extensive research and leading to numerous studies on their application to molecular generative tasks. Despite the proliferation of related work, there remains a notable lack of up-to-date and systematic surveys in this area. Particularly, due to the diversity of diffusion model formulations, molecular data modalities, and generative task types, the research landscape is challenging to navigate, hindering understanding and limiting the area's growth. To address this, this paper conducts a comprehensive survey of diffusion model-based molecular generative methods. We systematically review the research from the perspectives of methodological formulations, data modalities, and task types, offering a novel taxonomy. This survey aims to facilitate understanding and further flourishing development in this area. The relevant papers are summarized at: https://github.com/AzureLeon1/awesome-molecular-diffusion-models.

CVJan 22
Rethinking Composed Image Retrieval Evaluation: A Fine-Grained Benchmark from Image Editing

Tingyu Song, Yanzhao Zhang, Mingxin Li et al.

Composed Image Retrieval (CIR) is a pivotal and complex task in multimodal understanding. Current CIR benchmarks typically feature limited query categories and fail to capture the diverse requirements of real-world scenarios. To bridge this evaluation gap, we leverage image editing to achieve precise control over modification types and content, enabling a pipeline for synthesizing queries across a broad spectrum of categories. Using this pipeline, we construct EDIR, a novel fine-grained CIR benchmark. EDIR encompasses 5,000 high-quality queries structured across five main categories and fifteen subcategories. Our comprehensive evaluation of 13 multimodal embedding models reveals a significant capability gap; even state-of-the-art models (e.g., RzenEmbed and GME) struggle to perform consistently across all subcategories, highlighting the rigorous nature of our benchmark. Through comparative analysis, we further uncover inherent limitations in existing benchmarks, such as modality biases and insufficient categorical coverage. Furthermore, an in-domain training experiment demonstrates the feasibility of our benchmark. This experiment clarifies the task challenges by distinguishing between categories that are solvable with targeted data and those that expose intrinsic limitations of current model architectures.

IRNov 22, 2024Code
GOT4Rec: Graph of Thoughts for Sequential Recommendation

Zewen Long, Liang Wang, Shu Wu et al.

With their vast open-world knowledge and reasoning abilities, large language models (LLMs) have become a promising tool for sequential recommendation. Researchers have explored various methods to harness these capabilities, but most existing approaches rely on simple input-output prompting, failing to effectively bridge the gap between LLMs' general knowledge and the specific needs of recommendation tasks. While reasoning strategies like chain-of-thought (CoT) have been introduced to enhance performance, they often produce inaccurate recommendations due to underutilized user preference information and insufficient reasoning depth. To address these challenges, we propose GOT4Rec, a novel sequential recommendation method leveraging the graph of thoughts (GoT) reasoning strategy. Our method focuses on three key types of information in user histories: short-term interests, long-term interests and collaborative information from other users. It enables LLMs to reason independently and generate recommendations, subsequently aggregating results to derive final items. This method allows LLMs, with enhanced reasoning capabilities, to better utilize the user sequence information, producing more accurate recommendations and comprehensive explanations. Extensive experiments on real-world datasets demonstrate the effectiveness of GOT4Rec, outperforming existing state-of-the-art baselines with an average improvement of 37.11%. Our code is available at https://anonymous.4open.science/r/GOT4Rec.

CVOct 21, 2024Code
Beyond Filtering: Adaptive Image-Text Quality Enhancement for MLLM Pretraining

Han Huang, Yuqi Huo, Zijia Zhao et al.

Multimodal large language models (MLLMs) have made significant strides by integrating visual and textual modalities. A critical factor in training MLLMs is the quality of image-text pairs within multimodal pretraining datasets. However, $\textit {de facto}$ filter-based data quality enhancement paradigms often discard a substantial portion of high-quality image data due to inadequate semantic alignment between images and texts, leading to inefficiencies in data utilization and scalability. In this paper, we propose the Adaptive Image-Text Quality Enhancer (AITQE), a model that dynamically assesses and enhances the quality of image-text pairs. AITQE employs a text rewriting mechanism for low-quality pairs and incorporates a negative sample learning strategy to improve evaluative capabilities by integrating deliberately selected low-quality samples during training. Unlike prior approaches that significantly alter text distributions, our method minimally adjusts text to preserve data volume while enhancing quality. Experimental results demonstrate that AITQE surpasses existing methods on various benchmark, effectively leveraging raw data and scaling efficiently with increasing data volumes. We hope our work will inspire future works. The code and model are available at: https://github.com/hanhuang22/AITQE.

82.1LGMay 14
Reading the Cell, Designing the Cure: Perturbation-Conditioned Molecular Diffusion for Function-Oriented Drug Design

Ziyu Xu, Zijian Zhang, Liang Wang et al.

When reliable target structures are unavailable at scale or phenotypes arise from dysregulated pathways, transcriptomic perturbations provide a system-level functional readout for drug action. In this work, we formalize \emph{Transcriptome-based Drug Design (TBDD)} as a generative inverse problem: designing drug molecules conditioned on desired transcriptomic state transitions. We analyze the inherently ill-posed nature of this task, which is further complicated by the profound domain gap between biology and chemistry and by the sparsity of transcriptomic signals. To address these challenges, we propose \textbf{\themodel{}} (A \textbf{C}ell\textbf{U}lar \textbf{R}esponse \textbf{E}ngine), a multi-resolution transcriptome-guided diffusion framework. \themodel{} features a specialized \textbf{Transcriptome Perturbation Functional Feature Extractor (TFE)} that (1) distills function-oriented perturbation embeddings from pre/post states, (2) aligns these signatures to dual chemical views to bridge the cross-modal gap, and (3) performs heterogeneity-aware aggregation to extract robust state-specific signals from noisy transcriptomic data. Extensive evaluations on both standard benchmarks and rigorous out-of-distribution protocols demonstrate that \themodel{} consistently outperforms strong baselines in structural quality and functional consistency. Furthermore, we validate its practical utility via a zero-shot gene-inhibitor design task, highlighting the potential of phenotype-driven generative discovery.

LGMar 2
Explanation-Guided Adversarial Training for Robust and Interpretable Models

Chao Chen, Yanhui Chen, Shanshan Lin et al.

Deep neural networks (DNNs) have achieved remarkable performance in many tasks, yet they often behave as opaque black boxes. Explanation-guided learning (EGL) methods steer DNNs using human-provided explanations or supervision on model attributions. These approaches improve interpretability but typically assume benign inputs and incur heavy annotation costs. In contrast, both predictions and saliency maps of DNNs could dramatically alter facing imperceptible perturbations or unseen patterns. Adversarial training (AT) can substantially improve robustness, but it does not guarantee that model decisions rely on semantically meaningful features. In response, we propose Explanation-Guided Adversarial Training (EGAT), a unified framework that integrates the strength of AT and EGL to simultaneously improve prediction performance, robustness, and explanation quality. EGAT generates adversarial examples on the fly while imposing explanation-based constraints on the model. By jointly optimizing classification performance, adversarial robustness, and attributional stability, EGAT is not only more resistant to unexpected cases, including adversarial attacks and out-of-distribution (OOD) scenarios, but also offer human-interpretable justifications for the decisions. We further formalize EGAT within the Probably Approximately Correct learning framework, demonstrating theoretically that it yields more stable predictions under unexpected situations compared to standard AT. Empirical evaluations on OOD benchmark datasets show that EGAT consistently outperforms competitive baselines in both clean accuracy and adversarial accuracy +37% while producing more semantically meaningful explanations, and requiring only a limited increase +16% in training time.

LGMay 25, 2021Code
GraphFM: Graph Factorization Machines for Feature Interaction Modeling

Shu Wu, Zekun Li, Yunyue Su et al.

Factorization machine (FM) is a prevalent approach to modeling pairwise (second-order) feature interactions when dealing with high-dimensional sparse data. However, on the one hand, FM fails to capture higher-order feature interactions suffering from combinatorial expansion. On the other hand, taking into account interactions between every pair of features may introduce noise and degrade prediction accuracy. To solve the problems, we propose a novel approach, Graph Factorization Machine (GraphFM), by naturally representing features in the graph structure. In particular, we design a mechanism to select the beneficial feature interactions and formulate them as edges between features. Then the proposed model, which integrates the interaction function of FM into the feature aggregation strategy of Graph Neural Network (GNN), can model arbitrary-order feature interactions on the graph-structured features by stacking layers. Experimental results on several real-world datasets have demonstrated the rationality and effectiveness of our proposed approach. The code and data are available at https://github.com/CRIPAC-DIG/GraphCTR}{https://github.com/CRIPAC-DIG/GraphCTR

92.6CLMay 7
Uncovering Entity Identity Confusion in Multimodal Knowledge Editing

Shu Wu, Xiaotian Ye, Xinyu Mou et al.

Multimodal knowledge editing (MKE) aims to correct the internal knowledge of large vision-language models after deployment, yet the behavioral patterns of post-edit models remain underexplored. In this paper, we identify a systemic failure mode in edited models, termed Entity Identity Confusion (EIC): edited models exhibit an absurd behavior where text-only queries about the original entity's identity unexpectedly return information about the new entity. To rigorously investigate EIC, we construct EC-Bench, a diagnostic benchmark that directly probes how image-entity bindings shift before and after editing. Our analysis reveals that EIC stems from existing methods failing to distinguish between Image-Entity (I-E) binding and Entity-Entity (E-E) relational knowledge in the model, causing models to overfit E-E associations as a shortcut: the image is still perceived as the original entity, with the new entity's name serving only as a spurious identity label. We further explore potential mitigation strategies, showing that constraining edits to the model's I-E processing stage encourages edits to act more faithfully on I-E binding, thereby substantially reducing EIC. Based on these findings, we discuss principled desiderata for faithful MKE and provide methodological guidance for future research.

CLFeb 4
CoT is Not the Chain of Truth: An Empirical Internal Analysis of Reasoning LLMs for Fake News Generation

Zhao Tong, Chunlin Gong, Yiping Zhang et al.

From generating headlines to fabricating news, the Large Language Models (LLMs) are typically assessed by their final outputs, under the safety assumption that a refusal response signifies safe reasoning throughout the entire process. Challenging this assumption, our study reveals that during fake news generation, even when a model rejects a harmful request, its Chain-of-Thought (CoT) reasoning may still internally contain and propagate unsafe narratives. To analyze this phenomenon, we introduce a unified safety-analysis framework that systematically deconstructs CoT generation across model layers and evaluates the role of individual attention heads through Jacobian-based spectral metrics. Within this framework, we introduce three interpretable measures: stability, geometry, and energy to quantify how specific attention heads respond or embed deceptive reasoning patterns. Extensive experiments on multiple reasoning-oriented LLMs show that the generation risk rise significantly when the thinking mode is activated, where the critical routing decisions concentrated in only a few contiguous mid-depth layers. By precisely identifying the attention heads responsible for this divergence, our work challenges the assumption that refusal implies safety and provides a new understanding perspective for mitigating latent reasoning risks.

CLFeb 21, 2024
Knowledge Graph Enhanced Large Language Model Editing

Mengqi Zhang, Xiaotian Ye, Qiang Liu et al.

Large language models (LLMs) are pivotal in advancing natural language processing (NLP) tasks, yet their efficacy is hampered by inaccuracies and outdated knowledge. Model editing emerges as a promising solution to address these challenges. However, existing editing methods struggle to track and incorporate changes in knowledge associated with edits, which limits the generalization ability of postedit LLMs in processing edited knowledge. To tackle these problems, we propose a novel model editing method that leverages knowledge graphs for enhancing LLM editing, namely GLAME. Specifically, we first utilize a knowledge graph augmentation module to uncover associated knowledge that has changed due to editing, obtaining its internal representations within LLMs. This approach allows knowledge alterations within LLMs to be reflected through an external graph structure. Subsequently, we design a graph-based knowledge edit module to integrate structured knowledge into the model editing. This ensures that the updated parameters reflect not only the modifications of the edited knowledge but also the changes in other associated knowledge resulting from the editing process. Comprehensive experiments conducted on GPT-J and GPT-2 XL demonstrate that GLAME significantly improves the generalization capabilities of post-edit LLMs in employing edited knowledge.

CVFeb 18, 2024
Logical Closed Loop: Uncovering Object Hallucinations in Large Vision-Language Models

Junfei Wu, Qiang Liu, Ding Wang et al.

Object hallucination has been an Achilles' heel which hinders the broader applications of large vision-language models (LVLMs). Object hallucination refers to the phenomenon that the LVLMs claim non-existent objects in the image. To mitigate the object hallucinations, instruction tuning and external model-based detection methods have been proposed, which either require large-scare computational resources or depend on the detection result of external models. However, there remains an under-explored field to utilize the LVLM itself to alleviate object hallucinations. In this work, we adopt the intuition that the LVLM tends to respond logically consistently for existent objects but inconsistently for hallucinated objects. Therefore, we propose a Logical Closed Loop-based framework for Object Hallucination Detection and Mitigation, namely LogicCheckGPT. In specific, we devise logical consistency probing to raise questions with logical correlations, inquiring about attributes from objects and vice versa. Whether their responses can form a logical closed loop serves as an indicator of object hallucination. As a plug-and-play method, it can be seamlessly applied to all existing LVLMs. Comprehensive experiments conducted on three benchmarks across four LVLMs have demonstrated significant improvements brought by our method, indicating its effectiveness and generality.

LGFeb 11, 2024
Rethinking Graph Masked Autoencoders through Alignment and Uniformity

Liang Wang, Xiang Tao, Qiang Liu et al.

Self-supervised learning on graphs can be bifurcated into contrastive and generative methods. Contrastive methods, also known as graph contrastive learning (GCL), have dominated graph self-supervised learning in the past few years, but the recent advent of graph masked autoencoder (GraphMAE) rekindles the momentum behind generative methods. Despite the empirical success of GraphMAE, there is still a dearth of theoretical understanding regarding its efficacy. Moreover, while both generative and contrastive methods have been shown to be effective, their connections and differences have yet to be thoroughly investigated. Therefore, we theoretically build a bridge between GraphMAE and GCL, and prove that the node-level reconstruction objective in GraphMAE implicitly performs context-level GCL. Based on our theoretical analysis, we further identify the limitations of the GraphMAE from the perspectives of alignment and uniformity, which have been considered as two key properties of high-quality representations in GCL. We point out that GraphMAE's alignment performance is restricted by the masking strategy, and the uniformity is not strictly guaranteed. To remedy the aforementioned limitations, we propose an Alignment-Uniformity enhanced Graph Masked AutoEncoder, named AUG-MAE. Specifically, we propose an easy-to-hard adversarial masking strategy to provide hard-to-align samples, which improves the alignment performance. Meanwhile, we introduce an explicit uniformity regularizer to ensure the uniformity of the learned representations. Experimental results on benchmark datasets demonstrate the superiority of our model over existing state-of-the-art methods.

CVJun 11, 2025
Reinforcing Spatial Reasoning in Vision-Language Models with Interwoven Thinking and Visual Drawing

Junfei Wu, Jian Guan, Kaituo Feng et al.

As textual reasoning with large language models (LLMs) has advanced significantly, there has been growing interest in enhancing the multimodal reasoning capabilities of large vision-language models (LVLMs). However, existing methods primarily approach multimodal reasoning in a straightforward, text-centric manner, where both reasoning and answer derivation are conducted purely through text, with the only difference being the presence of multimodal input. As a result, these methods often encounter fundamental limitations in spatial reasoning tasks that demand precise geometric understanding and continuous spatial tracking-capabilities that humans achieve through mental visualization and manipulation. To address the limitations, we propose drawing to reason in space, a novel paradigm that enables LVLMs to reason through elementary drawing operations in the visual space. By equipping models with basic drawing operations, including annotating bounding boxes and drawing auxiliary lines, we empower them to express and analyze spatial relationships through direct visual manipulation, meanwhile avoiding the performance ceiling imposed by specialized perception tools in previous tool-integrated reasoning approaches. To cultivate this capability, we develop a three-stage training framework: cold-start training with synthetic data to establish basic drawing abilities, reflective rejection sampling to enhance self-reflection behaviors, and reinforcement learning to directly optimize for target rewards. Extensive experiments demonstrate that our model, named VILASR, consistently outperforms existing methods across diverse spatial reasoning benchmarks, involving maze navigation, static spatial reasoning, video-based reasoning, and multi-view-based reasoning tasks, with an average improvement of 18.4%.

CLFeb 22, 2024
Chain-of-History Reasoning for Temporal Knowledge Graph Forecasting

Yuwei Xia, Ding Wang, Qiang Liu et al.

Temporal Knowledge Graph (TKG) forecasting aims to predict future facts based on given histories. Most recent graph-based models excel at capturing structural information within TKGs but lack semantic comprehension abilities. Nowadays, with the surge of LLMs, the LLM-based TKG prediction model has emerged. However, the existing LLM-based model exhibits three shortcomings: (1) It only focuses on the first-order history for prediction while ignoring high-order historical information, resulting in the provided information for LLMs being extremely limited. (2) LLMs struggle with optimal reasoning performance under heavy historical information loads. (3) For TKG prediction, the temporal reasoning capability of LLM alone is limited. To address the first two challenges, we propose Chain-of-History (CoH) reasoning which explores high-order histories step-by-step, achieving effective utilization of high-order historical information for LLMs on TKG prediction. To address the third issue, we design CoH as a plug-and-play module to enhance the performance of graph-based models for TKG prediction. Extensive experiments on three datasets and backbones demonstrate the effectiveness of CoH.