arXiv subjects

Shirui Pan

Publications and source records attributed to Shirui Pan.

At least 127 records · Page 7Linked to original sources

arXiv2025

T2S: High-resolution Time Series Generation with Text-to-Series Diffusion Models

Text-to-Time Series generation holds significant potential to address challenges such as data sparsity, imbalance, and limited availability of multimodal time series datasets across domains. While diffusion models have achieved remarkable success in Text-to-X (e.g., vision and audio data) generation, their use in time series generation remains in its nascent stages. Existing approaches face two critical limitations: (1) the lack of systematic exploration of general-proposed time series captions, which are often domain-specific and struggle with generalization; and (2) the inability to generate time series of arbitrary lengths, limiting their applicability to real-world scenarios. In this work, we first categorize time series captions into three levels: point-level, fragment-level, and instance-level. Additionally, we introduce a new fragment-level dataset containing over 600,000 high-resolution time series-text pairs. Second, we propose Text-to-Series (T2S), a diffusion-based framework that bridges the gap between natural language and time series in a domain-agnostic manner. T2S employs a length-adaptive variational autoencoder to encode time series of varying lengths into consistent latent embeddings. On top of that, T2S effectively aligns textual representations with latent embeddings by utilizing Flow Matching and employing Diffusion Transformer as the denoiser. We train T2S in an interleaved paradigm across multiple lengths, allowing it to generate sequences of any desired length. Extensive evaluations demonstrate that T2S achieves state-of-the-art performance across 13 datasets spanning 12 domains.

cs.LG↗

arXiv2025

Not All Edges are Equally Robust: Evaluating the Robustness of Ranking-Based Federated Learning

Federated Ranking Learning (FRL) is a state-of-the-art FL framework that stands out for its communication efficiency and resilience to poisoning attacks. It diverges from the traditional FL framework in two ways: 1) it leverages discrete rankings instead of gradient updates, significantly reducing communication costs and limiting the potential space for malicious updates, and 2) it uses majority voting on the server side to establish the global ranking, ensuring that individual updates have minimal influence since each client contributes only a single vote. These features enhance the system's scalability and position FRL as a promising paradigm for FL training. However, our analysis reveals that FRL is not inherently robust, as certain edges are particularly vulnerable to poisoning attacks. Through a theoretical investigation, we prove the existence of these vulnerable edges and establish a lower bound and an upper bound for identifying them in each layer. Based on this finding, we introduce a novel local model poisoning attack against FRL, namely the Vulnerable Edge Manipulation (VEM) attack. The VEM attack focuses on identifying and perturbing the most vulnerable edges in each layer and leveraging an optimization-based approach to maximize the attack's impact. Through extensive experiments on benchmark datasets, we demonstrate that our attack achieves an overall 53.23% attack impact and is 3.7x more impactful than existing methods. Our findings highlight significant vulnerabilities in ranking-based FL systems and underline the urgency for the development of new robust FL frameworks.

cs.LG↗

arXiv2025

Mosaic: Client-driven Account Allocation Framework in Sharded Blockchains

Recent account allocation studies in sharded blockchains are typically miner-driven, requiring miners to perform global optimizations for all accounts to enhance system-wide performance. This forces each miner to maintain a complete copy of the entire ledger, resulting in significant storage, communication, and computation overhead. In this work, we explore an alternative research direction by proposing Mosaic, the first client-driven framework for distributed, lightweight local optimization. Rather than relying on miners to allocate all accounts, Mosaic enables clients to independently execute a local algorithm to determine their residing shards. Clients can submit migration requests to a beacon chain when relocation is necessary. Mosaic naturally addresses key limitations of miner-driven approaches, including the lack of miner incentives and the significant overhead. While clients are flexible to adopt any algorithm for shard allocation, we design and implement a reference algorithm, Pilot, to guide them. Clients execute Pilot to maximize their own benefits, such as reduced transaction fees and confirmation latency. On a real-world Ethereum dataset, we implement and evaluate Pilot against state-of-the-art miner-driven global optimization solutions. The results demonstrate that Mosaic significantly enhances computational efficiency, achieving a four-order-of-magnitude reduction in computation time, with the reduced input data size from 1.44 GB to an average of 228.66 bytes per account. Despite these efficiency gains, Pilot introduces only about a 5% increase in the cross-shard ratio and maintains approximately 98% of the system throughput, demonstrating a minimal trade-off in overall effectiveness.

cs.DC↗

arXiv2025

Exploring Gradient-Guided Masked Language Model to Detect Textual Adversarial Attacks

Textual adversarial examples pose serious threats to the reliability of natural language processing systems. Recent studies suggest that adversarial examples tend to deviate from the underlying manifold of normal texts, whereas pre-trained masked language models can approximate the manifold of normal data. These findings inspire the exploration of masked language models for detecting textual adversarial attacks. We first introduce Masked Language Model-based Detection (MLMD), leveraging the mask and unmask operations of the masked language modeling (MLM) objective to induce the difference in manifold changes between normal and adversarial texts. Although MLMD achieves competitive detection performance, its exhaustive one-by-one masking strategy introduces significant computational overhead. Our posterior analysis reveals that a significant number of non-keywords in the input are not important for detection but consume resources. Building on this, we introduce Gradient-guided MLMD (GradMLMD), which leverages gradient information to identify and skip non-keywords during detection, significantly reducing resource consumption without compromising detection performance.

cs.CL↗

arXiv2025

Unifying Unsupervised Graph-Level Anomaly Detection and Out-of-Distribution Detection: A Benchmark

To build safe and reliable graph machine learning systems, unsupervised graph-level anomaly detection (GLAD) and unsupervised graph-level out-of-distribution (OOD) detection (GLOD) have received significant attention in recent years. Though those two lines of research indeed share the same objective, they have been studied independently in the community due to distinct evaluation setups, creating a gap that hinders the application and evaluation of methods from one to the other. To bridge the gap, in this work, we present a \underline{\textbf{U}}nified \underline{\textbf{B}}enchmark for unsupervised \underline{\textbf{G}}raph-level \underline{\textbf{O}}OD and anoma\underline{\textbf{L}}y \underline{\textbf{D}}etection (\ourmethod), a comprehensive evaluation framework that unifies GLAD and GLOD under the concept of generalized graph-level OOD detection. Our benchmark encompasses 35 datasets spanning four practical anomaly and OOD detection scenarios, facilitating the comparison of 18 representative GLAD/GLOD methods. We conduct multi-dimensional analyses to explore the effectiveness, OOD sensitivity spectrum, robustness, and efficiency of existing methods, shedding light on their strengths and limitations. Furthermore, we provide an open-source codebase (https://github.com/UB-GOLD/UB-GOLD) of \ourmethod to foster reproducible research and outline potential directions for future investigations based on our insights.

cs.LG↗

arXiv2025

Evaluating the effects of Data Sparsity on the Link-level Bicycling Volume Estimation: A Graph Convolutional Neural Network Approach

Accurate bicycling volume estimation is crucial for making informed decisions and planning about future investments in bicycling infrastructure. However, traditional link-level volume estimation models are effective for motorized traffic but face significant challenges when applied to the bicycling context because of sparse data and the intricate nature of bicycling mobility patterns. To the best of our knowledge, we present the first study to utilize a Graph Convolutional Network (GCN) architecture to model link-level bicycling volumes and systematically investigate the impact of varying levels of data sparsity (0%--99%) on model performance, simulating real-world scenarios. We have leveraged Strava Metro data as the primary source of bicycling counts across 15,933 road segments/links in the City of Melbourne, Australia. To evaluate the effectiveness of the GCN model, we benchmark it against traditional machine learning models, such as linear regression, support vector machines, and random forest. Our results show that the GCN model outperforms these traditional models in predicting Annual Average Daily Bicycle (AADB) counts, demonstrating its ability to capture the spatial dependencies inherent in bicycle traffic networks. While GCN remains robust up to 80% sparsity, its performance declines sharply beyond this threshold, highlighting the challenges of extreme data sparsity. These findings underscore the potential of GCNs in enhancing bicycling volume estimation, while also emphasizing the need for further research on methods to improve model resilience under high-sparsity conditions. Our findings offer valuable insights for city planners aiming to improve bicycling infrastructure and promote sustainable transportation.

cs.LG↗

arXiv2025

Knowledge-aware contrastive heterogeneous molecular graph learning

Molecular representation learning is pivotal in predicting molecular properties and advancing drug design. Traditional methodologies, which predominantly rely on homogeneous graph encoding, are limited by their inability to integrate external knowledge and represent molecular structures across different levels of granularity. To address these limitations, we propose a paradigm shift by encoding molecular graphs into heterogeneous structures, introducing a novel framework: Knowledge-aware Contrastive Heterogeneous Molecular Graph Learning (KCHML). This approach leverages contrastive learning to enrich molecular representations with embedded external knowledge. KCHML conceptualizes molecules through three distinct graph views-molecular, elemental, and pharmacological-enhanced by heterogeneous molecular graphs and a dual message-passing mechanism. This design offers a comprehensive representation for property prediction, as well as for downstream tasks such as drug-drug interaction (DDI) prediction. Extensive benchmarking demonstrates KCHML's superiority over state-of-the-art molecular property prediction models, underscoring its ability to capture intricate molecular features.

cs.LG↗

arXiv2025

A Label-Free Heterophily-Guided Approach for Unsupervised Graph Fraud Detection

Graph fraud detection (GFD) has rapidly advanced in protecting online services by identifying malicious fraudsters. Recent supervised GFD research highlights that heterophilic connections between fraudsters and users can greatly impact detection performance, since fraudsters tend to camouflage themselves by building more connections to benign users. Despite the promising performance of supervised GFD methods, the reliance on labels limits their applications to unsupervised scenarios; Additionally, accurately capturing complex and diverse heterophily patterns without labels poses a further challenge. To fill the gap, we propose a Heterophily-guided Unsupervised Graph fraud dEtection approach (HUGE) for unsupervised GFD, which contains two essential components: a heterophily estimation module and an alignment-based fraud detection module. In the heterophily estimation module, we design a novel label-free heterophily metric called HALO, which captures the critical graph properties for GFD, enabling its outstanding ability to estimate heterophily from node attributes. In the alignment-based fraud detection module, we develop a joint MLP-GNN architecture with ranking loss and asymmetric alignment loss. The ranking loss aligns the predicted fraud score with the relative order of HALO, providing an extra robustness guarantee by comparing heterophily among non-adjacent nodes. Moreover, the asymmetric alignment loss effectively utilizes structural information while alleviating the feature-smooth effects of GNNs. Extensive experiments on 6 datasets demonstrate that HUGE significantly outperforms competitors, showcasing its effectiveness and robustness.

cs.LG↗

arXiv2025

Towards Neural Scaling Laws for Time Series Foundation Models

Scaling laws offer valuable insights into the design of time series foundation models (TSFMs). However, previous research has largely focused on the scaling laws of TSFMs for in-distribution (ID) data, leaving their out-of-distribution (OOD) scaling behavior and the influence of model architectures less explored. In this work, we examine two common TSFM architectures, encoder-only and decoder-only Transformers, and investigate their scaling behavior on both ID and OOD data. These models are trained and evaluated across varying parameter counts, compute budgets, and dataset sizes. Our experiments reveal that the log-likelihood loss of TSFMs exhibits similar scaling behavior in both OOD and ID settings. We further compare the scaling properties across different architectures, incorporating two state-of-the-art TSFMs as case studies, showing that model architecture plays a significant role in scaling. The encoder-only Transformers demonstrate better scalability than the decoder-only Transformers, while the architectural enhancements in the two advanced TSFMs primarily improve ID performance but reduce OOD scalability. While scaling up TSFMs is expected to drive performance breakthroughs, the lack of a comprehensive understanding of TSFM scaling laws has hindered the development of a robust framework to guide model scaling. We fill this gap in this work by synthesizing our findings and providing practical guidelines for designing and scaling larger TSFMs with enhanced model capabilities.

cs.LG↗

arXiv2025

Foundation Models for Spatio-Temporal Data Science: A Tutorial and Survey

Spatio-Temporal (ST) data science, which includes sensing, managing, and mining large-scale data across space and time, is fundamental to understanding complex systems in domains such as urban computing, climate science, and intelligent transportation. Traditional deep learning approaches have significantly advanced this field, particularly in the stage of ST data mining. However, these models remain task-specific and often require extensive labeled data. Inspired by the success of Foundation Models (FM), especially large language models, researchers have begun exploring the concept of Spatio-Temporal Foundation Models (STFMs) to enhance adaptability and generalization across diverse ST tasks. Unlike prior architectures, STFMs empower the entire workflow of ST data science, ranging from data sensing, management, to mining, thereby offering a more holistic and scalable approach. Despite rapid progress, a systematic study of STFMs for ST data science remains lacking. This survey aims to provide a comprehensive review of STFMs, categorizing existing methodologies and identifying key research directions to advance ST general intelligence.

cs.DB↗

arXiv2025

Graph Retrieval-Augmented LLM for Conversational Recommendation Systems

Conversational Recommender Systems (CRSs) have emerged as a transformative paradigm for offering personalized recommendations through natural language dialogue. However, they face challenges with knowledge sparsity, as users often provide brief, incomplete preference statements. While recent methods have integrated external knowledge sources to mitigate this, they still struggle with semantic understanding and complex preference reasoning. Recent Large Language Models (LLMs) demonstrate promising capabilities in natural language understanding and reasoning, showing significant potential for CRSs. Nevertheless, due to the lack of domain knowledge, existing LLM-based CRSs either produce hallucinated recommendations or demand expensive domain-specific training, which largely limits their applicability. In this work, we present G-CRS (Graph Retrieval-Augmented Large Language Model for Conversational Recommender Systems), a novel training-free framework that combines graph retrieval-augmented generation and in-context learning to enhance LLMs' recommendation capabilities. Specifically, G-CRS employs a two-stage retrieve-and-recommend architecture, where a GNN-based graph reasoner first identifies candidate items, followed by Personalized PageRank exploration to jointly discover potential items and similar user interactions. These retrieved contexts are then transformed into structured prompts for LLM reasoning, enabling contextually grounded recommendations without task-specific training. Extensive experiments on two public datasets show that G-CRS achieves superior recommendation performance compared to existing methods without requiring task-specific training.

cs.CL↗

arXiv2025

Collaborative Expert LLMs Guided Multi-Objective Molecular Optimization

Molecular optimization is a crucial yet complex and time-intensive process that often acts as a bottleneck for drug development. Traditional methods rely heavily on trial and error, making multi-objective optimization both time-consuming and resource-intensive. Current AI-based methods have shown limited success in handling multi-objective optimization tasks, hampering their practical utilization. To address this challenge, we present MultiMol, a collaborative large language model (LLM) system designed to guide multi-objective molecular optimization. MultiMol comprises two agents, including a data-driven worker agent and a literature-guided research agent. The data-driven worker agent is a large language model being fine-tuned to learn how to generate optimized molecules considering multiple objectives, while the literature-guided research agent is responsible for searching task-related literature to find useful prior knowledge that facilitates identifying the most promising optimized candidates. In evaluations across six multi-objective optimization tasks, MultiMol significantly outperforms existing methods, achieving a 82.30% success rate, in sharp contrast to the 27.50% success rate of current strongest methods. To further validate its practical impact, we tested MultiMol on two real-world challenges. First, we enhanced the selectivity of Xanthine Amine Congener (XAC), a promiscuous ligand that binds both A1R and A2AR, successfully biasing it towards A1R. Second, we improved the bioavailability of Saquinavir, an HIV-1 protease inhibitor with known bioavailability limitations. Overall, these results indicate that MultiMol represents a highly promising approach for multi-objective molecular optimization, holding great potential to accelerate the drug development process and contribute to the advancement of pharmaceutical research.

q-bio.BM↗

arXiv2025

Towards Expressive Spectral-Temporal Graph Neural Networks for Time Series Forecasting

Time series forecasting has remained a focal point due to its vital applications in sectors such as energy management and transportation planning. Spectral-temporal graph neural network is a promising abstraction underlying most time series forecasting models that are based on graph neural networks (GNNs). However, more is needed to know about the underpinnings of this branch of methods. In this paper, we establish a theoretical framework that unravels the expressive power of spectral-temporal GNNs. Our results show that linear spectral-temporal GNNs are universal under mild assumptions, and their expressive power is bounded by our extended first-order Weisfeiler-Leman algorithm on discrete-time dynamic graphs. To make our findings useful in practice on valid instantiations, we discuss related constraints in detail and outline a theoretical blueprint for designing spatial and temporal modules in spectral domains. Building on these insights and to demonstrate how powerful spectral-temporal GNNs are based on our framework, we propose a simple instantiation named Temporal Graph Gegenbauer Convolution (TGGC), which significantly outperforms most existing models with only linear components and shows better model efficiency. Our findings pave the way for devising a broader array of provably expressive GNN-based models for time series.

cs.LG↗

arXiv2025

A Novel Neural-symbolic System under Statistical Relational Learning

A key objective in the field of artificial intelligence is to develop cognitive models that can exhibit human-like intellectual capabilities. One promising approach to achieving this is through neural-symbolic systems, which combine the strengths of deep learning and symbolic reasoning. However, current methodologies in this area face limitations in integration, generalization, and interpretability. To address these challenges, we propose a neural-symbolic framework based on statistical relational learning, referred to as NSF-SRL. This framework effectively integrates deep learning models with symbolic reasoning in a mutually beneficial manner.In NSF-SRL, the results of symbolic reasoning are utilized to refine and correct the predictions made by deep learning models, while deep learning models enhance the efficiency of the symbolic reasoning process. Through extensive experiments, we demonstrate that our approach achieves high performance and exhibits effective generalization in supervised learning, weakly supervised and zero-shot learning tasks. Furthermore, we introduce a quantitative strategy to evaluate the interpretability of the model's predictions, visualizing the corresponding logic rules that contribute to these predictions and providing insights into the reasoning process. We believe that this approach sets a new standard for neural-symbolic systems and will drive future research in the field of general artificial intelligence.

cs.AI↗

arXiv2025

Open-Set Cross-Network Node Classification via Unknown-Excluded Adversarial Graph Domain Alignment

Existing cross-network node classification methods are mainly proposed for closed-set setting, where the source network and the target network share exactly the same label space. Such a setting is restricted in real-world applications, since the target network might contain additional classes that are not present in the source. In this work, we study a more realistic open-set cross-network node classification (O-CNNC) problem, where the target network contains all the known classes in the source and further contains several target-private classes unseen in the source. Borrowing the concept from open-set domain adaptation, all target-private classes are defined as an additional unknown class. To address the challenging O-CNNC problem, we propose an unknown-excluded adversarial graph domain alignment (UAGA) model with a separate-adapt training strategy. Firstly, UAGA roughly separates known classes from unknown class, by training a graph neural network encoder and a neighborhood-aggregation node classifier in an adversarial framework. Then, unknown-excluded adversarial domain alignment is customized to align only target nodes from known classes with the source, while pushing target nodes from unknown class far away from the source, by assigning positive and negative domain adaptation coefficient to known class nodes and unknown class nodes. Extensive experiments on real-world datasets demonstrate significant outperformance of the proposed UAGA over state-of-the-art methods on O-CNNC.

cs.SI↗

arXiv2025

Multi-modal Multi-kernel Graph Learning for Autism Prediction and Biomarker Discovery

Due to its complexity, graph learning-based multi-modal integration and classification is one of the most challenging obstacles for disease prediction. To effectively offset the negative impact between modalities in the process of multi-modal integration and extract heterogeneous information from graphs, we propose a novel method called MMKGL (Multi-modal Multi-Kernel Graph Learning). For the problem of negative impact between modalities, we propose a multi-modal graph embedding module to construct a multi-modal graph. Different from conventional methods that manually construct static graphs for all modalities, each modality generates a separate graph by adaptive learning, where a function graph and a supervision graph are introduced for optimization during the multi-graph fusion embedding process. We then propose a multi-kernel graph learning module to extract heterogeneous information from the multi-modal graph. The information in the multi-modal graph at different levels is aggregated by convolutional kernels with different receptive field sizes, followed by generating a cross-kernel discovery tensor for disease prediction. Our method is evaluated on the benchmark Autism Brain Imaging Data Exchange (ABIDE) dataset and outperforms the state-of-the-art methods. In addition, discriminative brain regions associated with autism are identified by our model, providing guidance for the study of autism pathology.

cs.LG↗

arXiv2025

Out-of-Distribution Detection on Graphs: A Survey

Graph machine learning has witnessed rapid growth, driving advancements across diverse domains. However, the in-distribution assumption, where training and testing data share the same distribution, often breaks in real-world scenarios, leading to degraded model performance under distribution shifts. This challenge has catalyzed interest in graph out-of-distribution (GOOD) detection, which focuses on identifying graph data that deviates from the distribution seen during training, thereby enhancing model robustness. In this paper, we provide a rigorous definition of GOOD detection and systematically categorize existing methods into four types: enhancement-based, reconstruction-based, information propagation-based, and classification-based approaches. We analyze the principles and mechanisms of each approach and clarify the distinctions between GOOD detection and related fields, such as graph anomaly detection, outlier detection, and GOOD generalization. Beyond methodology, we discuss practical applications and theoretical foundations, highlighting the unique challenges posed by graph data. Finally, we discuss the primary challenges and propose future directions to advance this emerging field. The repository of this survey is available at https://github.com/ca1man-2022/Awesome-GOOD-Detection.

cs.LG↗

arXiv2024

Large Language Models-guided Dynamic Adaptation for Temporal Knowledge Graph Reasoning

Temporal Knowledge Graph Reasoning (TKGR) is the process of utilizing temporal information to capture complex relations within a Temporal Knowledge Graph (TKG) to infer new knowledge. Conventional methods in TKGR typically depend on deep learning algorithms or temporal logical rules. However, deep learning-based TKGRs often lack interpretability, whereas rule-based TKGRs struggle to effectively learn temporal rules that capture temporal patterns. Recently, Large Language Models (LLMs) have demonstrated extensive knowledge and remarkable proficiency in temporal reasoning. Consequently, the employment of LLMs for Temporal Knowledge Graph Reasoning (TKGR) has sparked increasing interest among researchers. Nonetheless, LLMs are known to function as black boxes, making it challenging to comprehend their reasoning process. Additionally, due to the resource-intensive nature of fine-tuning, promptly updating LLMs to integrate evolving knowledge within TKGs for reasoning is impractical. To address these challenges, in this paper, we propose a Large Language Models-guided Dynamic Adaptation (LLM-DA) method for reasoning on TKGs. Specifically, LLM-DA harnesses the capabilities of LLMs to analyze historical data and extract temporal logical rules. These rules unveil temporal patterns and facilitate interpretable reasoning. To account for the evolving nature of TKGs, a dynamic adaptation strategy is proposed to update the LLM-generated rules with the latest events. This ensures that the extracted rules always incorporate the most recent knowledge and better generalize to the predictions on future events. Experimental results show that without the need of fine-tuning, LLM-DA significantly improves the accuracy of reasoning over several common datasets, providing a robust framework for TKGR tasks.

cs.AI↗