arXiv subjects

Shu Wu

Publications and source records attributed to Shu Wu.

At least 73 records · Page 4Linked to original sources

arXiv2025

MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular energy states from classical mechanics. This limitation results in a significant oversight of quantum mechanical effects, such as quantized (discrete) energy level structures, which offer a more accurate estimation of molecular energy and can be experimentally measured through energy spectra. In this paper, we propose to utilize the energy spectra to enhance the pre-training of 3D molecular representations (MolSpectra), thereby infusing the knowledge of quantum mechanics into the molecular representations. Specifically, we propose SpecFormer, a multi-spectrum encoder for encoding molecular spectra via masked patch reconstruction. By further aligning outputs from the 3D encoder and spectrum encoder using a contrastive objective, we enhance the 3D encoder's understanding of molecules. Evaluations on public benchmarks reveal that our pre-trained representations surpass existing methods in predicting molecular properties and modeling dynamics.

cs.LG↗

arXiv2025

GraphFM: Graph Factorization Machines for Feature Interaction Modeling

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

cs.LG↗

arXiv2025

Diffusion Models for Molecules: A Survey of Methods and Tasks

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.

cs.LG↗

arXiv2024

Breaking Event Rumor Detection via Stance-Separated Multi-Agent Debate

The rapid spread of rumors on social media platforms during breaking events severely hinders the dissemination of the truth. Previous studies reveal that the lack of annotated resources hinders the direct detection of unforeseen breaking events not covered in yesterday's news. Leveraging large language models (LLMs) for rumor detection holds significant promise. However, it is challenging for LLMs to provide comprehensive responses to complex or controversial issues due to limited diversity. In this work, we propose the Stance Separated Multi-Agent Debate (S2MAD) to address this issue. Specifically, we firstly introduce Stance Separation, categorizing comments as either supporting or opposing the original claim. Subsequently, claims are classified as subjective or objective, enabling agents to generate reasonable initial viewpoints with different prompt strategies for each type of claim. Debaters then follow specific instructions through multiple rounds of debate to reach a consensus. If a consensus is not reached, a judge agent evaluates the opinions and delivers a final verdict on the claim's veracity. Extensive experiments conducted on two real-world datasets demonstrate that our proposed model outperforms state-of-the-art methods in terms of performance and effectively improves the performance of LLMs in breaking event rumor detection.

cs.CL↗

arXiv2024

Playing Language Game with LLMs Leads to Jailbreaking

The advent of large language models (LLMs) has spurred the development of numerous jailbreak techniques aimed at circumventing their security defenses against malicious attacks. An effective jailbreak approach is to identify a domain where safety generalization fails, a phenomenon known as mismatched generalization. In this paper, we introduce two novel jailbreak methods based on mismatched generalization: natural language games and custom language games, both of which effectively bypass the safety mechanisms of LLMs, with various kinds and different variants, making them hard to defend and leading to high attack rates. Natural language games involve the use of synthetic linguistic constructs and the actions intertwined with these constructs, such as the Ubbi Dubbi language. Building on this phenomenon, we propose the custom language games method: by engaging with LLMs using a variety of custom rules, we successfully execute jailbreak attacks across multiple LLM platforms. Extensive experiments demonstrate the effectiveness of our methods, achieving success rates of 93% on GPT-4o, 89% on GPT-4o-mini and 83% on Claude-3.5-Sonnet. Furthermore, to investigate the generalizability of safety alignments, we fine-tuned Llama-3.1-70B with the custom language games to achieve safety alignment within our datasets and found that when interacting through other language games, the fine-tuned models still failed to identify harmful content. This finding indicates that the safety alignment knowledge embedded in LLMs fails to generalize across different linguistic formats, thus opening new avenues for future research in this area.

cs.CL↗

arXiv2024

Evolving to the Future: Unseen Event Adaptive Fake News Detection on Social Media

With the rapid development of social media, the wide dissemination of fake news on social media is increasingly threatening both individuals and society. One of the unique challenges for fake news detection on social media is how to detect fake news on future events. Recently, numerous fake news detection models that utilize textual information and the propagation structure of posts have been proposed. Unfortunately, most of the existing approaches can hardly handle this challenge since they rely heavily on event-specific features for prediction and cannot generalize to unseen events. To address this, we introduce \textbf{F}uture \textbf{AD}aptive \textbf{E}vent-based Fake news Detection (FADE) framework. Specifically, we train a target predictor through an adaptive augmentation strategy and graph contrastive learning to obtain higher-quality features and make more accurate overall predictions. Simultaneously, we independently train an event-only predictor to obtain biased predictions. We further mitigate event bias by subtracting the event-only predictor's output from the target predictor's output to obtain the final prediction. Encouraging results from experiments designed to emulate real-world social media conditions validate the effectiveness of our method in comparison to existing state-of-the-art approaches.

cs.SI↗

arXiv2024

Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property Prediction

Molecular property prediction (MPP) is integral to drug discovery and material science, but often faces the challenge of data scarcity in real-world scenarios. Addressing this, few-shot molecular property prediction (FSMPP) has been developed. Unlike other few-shot tasks, FSMPP typically employs a pre-trained molecular encoder and a context-aware classifier, benefiting from molecular pre-training and molecular context information. Despite these advancements, existing methods struggle with the ineffective fine-tuning of pre-trained encoders. We attribute this issue to the imbalance between the abundance of tunable parameters and the scarcity of labeled molecules, and the lack of contextual perceptiveness in the encoders. To overcome this hurdle, we propose a parameter-efficient in-context tuning method, named Pin-Tuning. Specifically, we propose a lightweight adapter for pre-trained message passing layers (MP-Adapter) and Bayesian weight consolidation for pre-trained atom/bond embedding layers (Emb-BWC), to achieve parameter-efficient tuning while preventing over-fitting and catastrophic forgetting. Additionally, we enhance the MP-Adapters with contextual perceptiveness. This innovation allows for in-context tuning of the pre-trained encoder, thereby improving its adaptability for specific FSMPP tasks. When evaluated on public datasets, our method demonstrates superior tuning with fewer trainable parameters, improving few-shot predictive performance.

cs.LG↗

arXiv2024

Bi-Level Graph Structure Learning for Next POI Recommendation

Next point-of-interest (POI) recommendation aims to predict a user's next destination based on sequential check-in history and a set of POI candidates. Graph neural networks (GNNs) have demonstrated a remarkable capability in this endeavor by exploiting the extensive global collaborative signals present among POIs. However, most of the existing graph-based approaches construct graph structures based on pre-defined heuristics, failing to consider inherent hierarchical structures of POI features such as geographical locations and visiting peaks, or suffering from noisy and incomplete structures in graphs. To address the aforementioned issues, this paper presents a novel Bi-level Graph Structure Learning (BiGSL) for next POI recommendation. BiGSL first learns a hierarchical graph structure to capture the fine-to-coarse connectivity between POIs and prototypes, and then uses a pairwise learning module to dynamically infer relationships between POI pairs and prototype pairs. Based on the learned bi-level graphs, our model then employs a multi-relational graph network that considers both POI- and prototype-level neighbors, resulting in improved POI representations. Our bi-level structure learning scheme is more robust to data noise and incompleteness, and improves the exploration ability for recommendation by alleviating sparsity issues. Experimental results on three real-world datasets demonstrate the superiority of our model over existing state-of-the-art methods, with a significant improvement in recommendation accuracy and exploration performance.

cs.LG↗

arXiv2024

VLKEB: A Large Vision-Language Model Knowledge Editing Benchmark

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.

cs.CL↗

arXiv2024

Beyond Filtering: Adaptive Image-Text Quality Enhancement for MLLM Pretraining

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.

cs.CV↗

arXiv2024

Beyond Efficiency: Molecular Data Pruning for Enhanced Generalization

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.

cs.LG↗

arXiv2024

Enhancing Multi-hop Reasoning through Knowledge Erasure in Large Language Model Editing

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.

cs.CL↗

arXiv2024

Learning Domain-Invariant Features for Out-of-Context News Detection

Out-of-context news is a common type of misinformation on online media platforms. This involves posting a caption, alongside a mismatched news image. Existing out-of-context news detection models only consider the scenario where pre-labeled data is available for each domain, failing to address the out-of-context news detection on unlabeled domains (e.g. news topics or agencies). In this work, we therefore focus on domain adaptive out-of-context news detection. In order to effectively adapt the detection model to unlabeled news topics or agencies, we propose ConDA-TTA (Contrastive Domain Adaptation with Test-Time Adaptation) which applies contrastive learning and maximum mean discrepancy (MMD) to learn domain-invariant features. In addition, we leverage test-time target domain statistics to further assist domain adaptation. Experimental results show that our approach outperforms baselines in most domain adaptation settings on two public datasets, by as much as 2.93% in F1 and 2.08% in accuracy.

cs.CL↗

arXiv2024

DIVE: Subgraph Disagreement for Graph Out-of-Distribution Generalization

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.

cs.LG↗

arXiv2024

Modality-Balanced Learning for Multimedia Recommendation

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}

cs.IR↗

arXiv2024

Navigating the Noisy Crowd: Finding Key Information for Claim Verification

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.

cs.CL↗

arXiv2024

Logical Closed Loop: Uncovering Object Hallucinations in Large Vision-Language Models

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.

cs.CV↗

arXiv2024

EX-FEVER: A Dataset for Multi-hop Explainable Fact Verification

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.

cs.AI↗