arXiv subjects

Min Wu

Publications and source records attributed to Min Wu.

At least 55 records · Page 3Linked to original sources

arXiv2025

Efficiently Computing Compact Formal Explanations

Building on VeriX (Verified eXplainability, arXiv:2212.01051), a system for producing optimal verified explanations for machine learning models, we present VeriX+, which significantly improves both the size and the generation time of formal explanations. We introduce a bound propagation-based sensitivity technique to improve the size, and a binary search-based traversal with confidence ranking for improving time -- the two techniques are orthogonal and can be used independently or together. We also show how to adapt the QuickXplain algorithm to our setting to provide a trade-off between size and time. Experimental evaluations on standard benchmarks demonstrate significant improvements on both metrics, e.g., a size reduction of $38\%$ on the GTSRB dataset and a time reduction of $90\%$ on MNIST. We demonstrate that our approach is scalable to transformers and real-world scenarios such as autonomous aircraft taxiing and sentiment analysis. We conclude by showcasing several novel applications of formal explanations.

cs.LG↗

arXiv2025

Tighter Truncated Rectangular Prism Approximation for RNN Robustness Verification

Robustness verification is a promising technique for rigorously proving Recurrent Neural Networks (RNNs) robustly. A key challenge is to over-approximate the nonlinear activation functions with linear constraints, which can transform the verification problem into an efficiently solvable linear programming problem. Existing methods over-approximate the nonlinear parts with linear bounding planes individually, which may cause significant over-estimation and lead to lower verification accuracy. In this paper, in order to tightly enclose the three-dimensional nonlinear surface generated by the Hadamard product, we propose a novel truncated rectangular prism formed by two linear relaxation planes and a refinement-driven method to minimize both its volume and surface area for tighter over-approximation. Based on this approximation, we implement a prototype DeepPrism for RNN robustness verification. The experimental results demonstrate that \emph{DeepPrism} has significant improvement compared with the state-of-the-art approaches in various tasks of image classification, speech recognition and sentiment analysis.

cs.LG↗

arXiv2025

Hierarchical Structure-Property Alignment for Data-Efficient Molecular Generation and Editing

Property-constrained molecular generation and editing are crucial in AI-driven drug discovery but remain hindered by two factors: (i) capturing the complex relationships between molecular structures and multiple properties remains challenging, and (ii) the narrow coverage and incomplete annotations of molecular properties weaken the effectiveness of property-based models. To tackle these limitations, we propose HSPAG, a data-efficient framework featuring hierarchical structure-property alignment. By treating SMILES and molecular properties as complementary modalities, the model learns their relationships at atom, substructure, and whole-molecule levels. Moreover, we select representative samples through scaffold clustering and hard samples via an auxiliary variational auto-encoder (VAE), substantially reducing the required pre-training data. In addition, we incorporate a property relevance-aware masking mechanism and diversified perturbation strategies to enhance generation quality under sparse annotations. Experiments demonstrate that HSPAG captures fine-grained structure-property relationships and supports controllable generation under multiple property constraints. Two real-world case studies further validate the editing capabilities of HSPAG.

cs.LG↗

arXiv2025

UniFault: A Fault Diagnosis Foundation Model from Bearing Data

Machine fault diagnosis (FD) is a critical task for predictive maintenance, enabling early fault detection and preventing unexpected failures. Despite its importance, existing FD models are operation-specific with limited generalization across diverse datasets. Foundation models (FM) have demonstrated remarkable potential in both visual and language domains, achieving impressive generalization capabilities even with minimal data through few-shot or zero-shot learning. However, translating these advances to FD presents unique hurdles. Unlike the large-scale, cohesive datasets available for images and text, FD datasets are typically smaller and more heterogeneous, with significant variations in sampling frequencies and the number of channels across different systems and applications. This heterogeneity complicates the design of a universal architecture capable of effectively processing such diverse data while maintaining robust feature extraction and learning capabilities. In this paper, we introduce UniFault, a foundation model for fault diagnosis that systematically addresses these issues. Specifically, the model incorporates a comprehensive data harmonization pipeline featuring two key innovations. First, a unification scheme transforms multivariate inputs into standardized univariate sequences. Second, a novel cross-domain temporal fusion strategy mitigates distribution shifts and enriches sample diversity and count, improving the model generalization across varying conditions. UniFault is pretrained on over 6.9 million samples spanning diverse FD datasets, enabling superior few-shot performance. Extensive experiments on real-world FD datasets demonstrate that UniFault achieves state-of-the-art performance, setting a new benchmark for fault diagnosis models and paving the way for more scalable and robust predictive maintenance solutions.

cs.LG↗

arXiv2025

Does Moire Matter? Critical Moire Dependence with Quantum Fluctuations in Graphene Based Integer and Fractional Chern Insulators

Rhombohedral multilayer graphene has emerged as a powerful platform for investigating flat-band-driven correlated phenomena, yet most aspects remain not understood. In this work, we systematically study the moire-dependent band topology in rhombohedral hexalayer graphene. For the first time we demonstrate that the moire twist angle plays a crucial role in the formation of the moire Chern insulators in rhombohedral hexalayer graphene/hexagonal boron nitride (RHG/hBN) moire superlattices. In the moire-distant regime at filling factor v = 1, only systems with a twist angle θ < 1.1° exhibit an integer moire Chern insulator, while the fractional Chern insulator at v = 2/3 requires smaller twist angle to be stabilized. Our theoretical modelling, which includes quantum fluctuations and exact diagonalization results, suggests that mean-field theory, which has been widely adopted, does not explain the twist-angle dependence of the v = 1 phase diagram, and that correlation effects are crucial. Moreover, we realize two distinct stacking configurations ( /Xi=0 and /Xi=1) between graphene and hBN, and find that both cases can yield a Chern insulator at v = 1. Our experimental work upends the current mean-field paradigm, illuminates how quantum fluctuations and moiré effects shape the RHG/hBN phase diagram, and paves the way for future understanding and engineering of topological correlated states in rhombohedral graphene moire systems.

cond-mat.mes-hall↗

arXiv2025

Unified Molecule Pre-training with Flexible 2D and 3D Modalities: Single and Paired Modality Integration

Molecular representation learning plays a crucial role in advancing applications such as drug discovery and material design. Existing work leverages 2D and 3D modalities of molecular information for pre-training, aiming to capture comprehensive structural and geometric insights. However, these methods require paired 2D and 3D molecular data to train the model effectively and prevent it from collapsing into a single modality, posing limitations in scenarios where a certain modality is unavailable or computationally expensive to generate. To overcome this limitation, we propose FlexMol, a flexible molecule pre-training framework that learns unified molecular representations while supporting single-modality input. Specifically, inspired by the unified structure in vision-language models, our approach employs separate models for 2D and 3D molecular data, leverages parameter sharing to improve computational efficiency, and utilizes a decoder to generate features for the missing modality. This enables a multistage continuous learning process where both modalities contribute collaboratively during training, while ensuring robustness when only one modality is available during inference. Extensive experiments demonstrate that FlexMol achieves superior performance across a wide range of molecular property prediction tasks, and we also empirically demonstrate its effectiveness with incomplete data. Our code and data are available at https://github.com/tewiSong/FlexMol.

cs.LG↗

arXiv2025

Graph Generation Powered with LLMs for Boosting Multivariate Time-Series Representation Learning

Sourced from multiple sensors and organized chronologically, Multivariate Time-Series (MTS) data involves crucial spatial-temporal dependencies. To capture these dependencies, Graph Neural Networks (GNNs) have emerged as powerful tools. As explicit graphs are not inherent to MTS data, graph generation becomes a critical first step in adapting GNNs to this domain. However, existing approaches often rely solely on the data itself for MTS graph generation, leaving them vulnerable to biases from small training datasets. This limitation hampers their ability to construct effective graphs, undermining the accurate modeling of underlying dependencies in MTS data and reducing GNN performance in this field. To address this challenge, we propose a novel framework, K-Link, leveraging the extensive universal knowledge encoded in Large Language Models (LLMs) to reduce biases for powered MTS graph generation. To harness the knowledge within LLMs, such as physical principles, we design and extract a \textit{Knowledge-Link graph} that captures universal knowledge of sensors and their linkage. To empower MTS graph generation with the knowledge-link graph, we further introduce a graph alignment module that transfers universal knowledge from the knowledge-link graph to the graph generated from MTS data. This enhances the MTS graph quality, ensuring effective representation learning for MTS data. Extensive experiments demonstrate the efficacy of K-Link for superior performance on various MTS tasks.

cs.AI↗

arXiv2025

Temporal Source Recovery for Time-Series Source-Free Unsupervised Domain Adaptation

Time-Series (TS) data has grown in importance with the rise of Internet of Things devices like sensors, but its labeling remains costly and complex. While Unsupervised Domain Adaptation (UDAs) offers an effective solution, growing data privacy concerns have led to the development of Source-Free UDA (SFUDAs), enabling model adaptation to target domains without accessing source data. Despite their potential, applying existing SFUDAs to TS data is challenging due to the difficulty of transferring temporal dependencies, an essential characteristic of TS data, particularly in the absence of source samples. Although prior works attempt to address this by specific source pretraining designs, such requirements are often impractical, as source data owners cannot be expected to adhere to particular pretraining schemes. To address this, we propose Temporal Source Recovery (TemSR), a framework that leverages the intrinsic properties of TS data to generate a source-like domain and recover source temporal dependencies. With this domain, TemSR enables dependency transfer to the target domain without accessing source data or relying on source-specific designs, thereby facilitating effective and practical TS-SFUDA. TemSR features a masking recovery optimization process to generate a source-like distribution with restored temporal dependencies. This distribution is further refined through local context-aware regularization to preserve local dependencies, and anchor-based recovery diversity maximization to promote distributional diversity. Together, these components enable effective temporal dependency recovery and facilitate transfer across domains using standard UDA techniques. Extensive experiments across multiple TS tasks demonstrate the effectiveness of TemSR, which even surpasses existing TS-SFUDA methods that require source-specific designs.

cs.LG↗

arXiv2025

Deep Domain Adaptation for Turbofan Engine Remaining Useful Life Prediction: Methodologies, Evaluation and Future Trends

Remaining Useful Life (RUL) prediction for turbofan engines plays a vital role in predictive maintenance, ensuring operational safety and efficiency in aviation. Although data-driven approaches using machine learning and deep learning have shown potential, they face challenges such as limited data and distribution shifts caused by varying operating conditions. Domain Adaptation (DA) has emerged as a promising solution, enabling knowledge transfer from source domains with abundant data to target domains with scarce data while mitigating distributional shifts. Given the unique properties of turbofan engines, such as complex operating conditions, high-dimensional sensor data, and slower-changing signals, it is essential to conduct a focused review of DA techniques specifically tailored to turbofan engines. To address this need, this paper provides a comprehensive review of DA solutions for turbofan engine RUL prediction, analyzing key methodologies, challenges, and recent advancements. A novel taxonomy tailored to turbofan engines is introduced, organizing approaches into methodology-based (how DA is applied), alignment-based (where distributional shifts occur due to operational variations), and problem-based (why certain adaptations are needed to address specific challenges). This taxonomy offers a multidimensional view that goes beyond traditional classifications by accounting for the distinctive characteristics of turbofan engine data and the standard process of applying DA techniques to this area. Additionally, we evaluate selected DA techniques on turbofan engine datasets, providing practical insights for practitioners and identifying key challenges. Future research directions are identified to guide the development of more effective DA techniques, advancing the state of RUL prediction for turbofan engines.

cs.LG↗

arXiv2025

Learning Pattern-Specific Experts for Time Series Forecasting Under Patch-level Distribution Shift

Time series forecasting, which aims to predict future values based on historical data, has garnered significant attention due to its broad range of applications. However, real-world time series often exhibit complex non-uniform distribution with varying patterns across segments, such as season, operating condition, or semantic meaning, making accurate forecasting challenging. Existing approaches, which typically train a single model to capture all these diverse patterns, often struggle with the pattern drifts between patches and may lead to poor generalization. To address these challenges, we propose TFPS, a novel architecture that leverages pattern-specific experts for more accurate and adaptable time series forecasting. TFPS employs a dual-domain encoder to capture both time-domain and frequency-domain features, enabling a more comprehensive understanding of temporal dynamics. It then uses subspace clustering to dynamically identify distinct patterns across data patches. Finally, pattern-specific experts model these unique patterns, delivering tailored predictions for each patch. By explicitly learning and adapting to evolving patterns, TFPS achieves significantly improved forecasting accuracy. Extensive experiments on real-world datasets demonstrate that TFPS outperforms state-of-the-art methods, particularly in long-term forecasting, through its dynamic and pattern-aware learning approach. The data and codes are available: https://github.com/syrGitHub/TFPS.

cs.LG↗

arXiv2025

Anti-pre-Poisson bialgebras and relative Rota-Baxter operators

In this paper, we first introduce the notion of an anti-pre-Poisson bialgebra, which is shown to be equivalent to both quadratic anti-pre-Poisson algebras and matched pairs of Poisson algebras. The study of coboundary anti-pre-Poisson bialgebras leads to the anti-pre-Poisson Yang-Baxter equation (APP-YBE). Skew-symmetric solutions of this equation give rise to coboundary anti-pre-Poisson bialgebras. Furthermore, we investigate how solutions without skew-symmetry can also induce such bialgebras, prompting the introduction of quasi-triangular and factorizable anti-pre-Poisson bialgebras. In particular, solutions of the APP-YBE whose symmetric parts are invariant induce a quasi-triangular anti-pre-Poisson bialgebra. Such solutions are also interpreted as relative Rota-Baxter operators with weights. Finally, we establish a one-to-one correspondence between quadratic Rota-Baxter anti-pre-Poisson algebras and factorizable anti-pre-Poisson bialgebras.

math.RA↗

arXiv2025

Knowledge-Guided Biomarker Identification for Label-Free Single-Cell RNA-Seq Data: A Reinforcement Learning Perspective

Gene panel selection aims to identify the most informative genomic biomarkers in label-free genomic datasets. Traditional approaches, which rely on domain expertise, embedded machine learning models, or heuristic-based iterative optimization, often introduce biases and inefficiencies, potentially obscuring critical biological signals. To address these challenges, we present an iterative gene panel selection strategy that harnesses ensemble knowledge from existing gene selection algorithms to establish preliminary boundaries or prior knowledge, which guide the initial search space. Subsequently, we incorporate reinforcement learning through a reward function shaped by expert behavior, enabling dynamic refinement and targeted selection of gene panels. This integration mitigates biases stemming from initial boundaries while capitalizing on RL's stochastic adaptability. Comprehensive comparative experiments, case studies, and downstream analyses demonstrate the effectiveness of our method, highlighting its improved precision and efficiency for label-free biomarker discovery. Our results underscore the potential of this approach to advance single-cell genomics data analysis.

q-bio.GN↗

arXiv2025

Temporal and Heterogeneous Graph Neural Network for Remaining Useful Life Prediction

Predicting Remaining Useful Life (RUL) plays a crucial role in the prognostics and health management of industrial systems that involve a variety of interrelated sensors. Given a constant stream of time series sensory data from such systems, deep learning models have risen to prominence at identifying complex, nonlinear temporal dependencies in these data. In addition to the temporal dependencies of individual sensors, spatial dependencies emerge as important correlations among these sensors, which can be naturally modelled by a temporal graph that describes time-varying spatial relationships. However, the majority of existing studies have relied on capturing discrete snapshots of this temporal graph, a coarse-grained approach that leads to loss of temporal information. Moreover, given the variety of heterogeneous sensors, it becomes vital that such inherent heterogeneity is leveraged for RUL prediction in temporal sensor graphs. To capture the nuances of the temporal and spatial relationships and heterogeneous characteristics in an interconnected graph of sensors, we introduce a novel model named Temporal and Heterogeneous Graph Neural Networks (THGNN). Specifically, THGNN aggregates historical data from neighboring nodes to accurately capture the temporal dynamics and spatial correlations within the stream of sensor data in a fine-grained manner. Moreover, the model leverages Feature-wise Linear Modulation (FiLM) to address the diversity of sensor types, significantly improving the model's capacity to learn the heterogeneity in the data sources. Finally, we have validated the effectiveness of our approach through comprehensive experiments. Our empirical findings demonstrate significant advancements on the N-CMAPSS dataset, achieving improvements of up to 19.2% and 31.6% in terms of two different evaluation metrics over state-of-the-art methods.

cs.AI↗

arXiv2025

Closed-form Solutions: A New Perspective on Solving Differential Equations

The quest for analytical solutions to differential equations has traditionally been constrained by the need for extensive mathematical expertise. Machine learning methods like genetic algorithms have shown promise in this domain, but are hindered by significant computational time and the complexity of their derived solutions. This paper introduces SSDE (Symbolic Solver for Differential Equations), a novel reinforcement learning-based approach that derives symbolic closed-form solutions for various differential equations. Evaluations across a diverse set of ordinary and partial differential equations demonstrate that SSDE outperforms existing machine learning methods, delivering superior accuracy and efficiency in obtaining analytical solutions.

cs.LG↗

arXiv2025

Soft Graph Clustering for single-cell RNA Sequencing Data

Clustering analysis is fundamental in single-cell RNA sequencing (scRNA-seq) data analysis for elucidating cellular heterogeneity and diversity. Recent graph-based scRNA-seq clustering methods, particularly graph neural networks (GNNs), have significantly improved in tackling the challenges of high-dimension, high-sparsity, and frequent dropout events that lead to ambiguous cell population boundaries. However, their reliance on hard graph constructions derived from thresholded similarity matrices presents challenges:(i) The simplification of intercellular relationships into binary edges (0 or 1) by applying thresholds, which restricts the capture of continuous similarity features among cells and leads to significant information loss.(ii) The presence of significant inter-cluster connections within hard graphs, which can confuse GNN methods that rely heavily on graph structures, potentially causing erroneous message propagation and biased clustering outcomes. To tackle these challenges, we introduce scSGC, a Soft Graph Clustering for single-cell RNA sequencing data, which aims to more accurately characterize continuous similarities among cells through non-binary edge weights, thereby mitigating the limitations of rigid data structures. The scSGC framework comprises three core components: (i) a zero-inflated negative binomial (ZINB)-based feature autoencoder; (ii) a dual-channel cut-informed soft graph embedding module; and (iii) an optimal transport-based clustering optimization module. Extensive experiments across ten datasets demonstrate that scSGC outperforms 13 state-of-the-art clustering models in clustering accuracy, cell type annotation, and computational efficiency. These results highlight its substantial potential to advance scRNA-seq data analysis and deepen our understanding of cellular heterogeneity.

cs.LG↗

arXiv2025

Targeting Melanoma-Specific Tyrosinase: Cyclic Peptide Disrupts Actin Dynamics for Precision Apoptosis Induction

Melanoma is an aggressive and highly metastatic cancer that exhibits stubborn resistance to conventional therapies, highlighting the need for novel treatments. Existing therapeutic strategies often suffer from systemic toxicity, poor efficacy and fast-gained drug resistance. In this study, we designed a cyclic peptide system (c-RGDKYQ) that takes the advantage of the overexpression of tyrosinase in melanoma cells to trigger enzyme-mediated oxidation and self-assembly. The assembled peptide nanostructures can selectively disrupt the actin cytoskeleton, impairing cancer cellular functions, e.g., motility, adhesion, and proliferation, ultimately leading to apoptosis. This approach does not rely on external drug payloads or complex delivery mechanisms. c-RGDKYQ exhibits high selectivity for melanoma cells, strongly suppressing tumor growth in a murine model with minimal systemic toxicity. Our findings illuminate that, through targeting tyrosinase, c-RGDKYQ may be an enzyme-responsive alternative to conventional treatments for melanoma.

q-bio.BM↗

arXiv2025

Inferring Exocytosis Profiles from Cell Shapes Using a Dual-Configuration Model of Walled Cell Tip Growth

Tip growth in filamentous cells, such as root hairs, moss protonemata, and fungal hyphae, depends on coordinated cell wall extension driven by turgor pressure, wall mechanics, and exocytosis. We introduce a dual-configuration model that incorporates both turgid and unturgid states to describe cell wall growth as the combined effect of elastic deformation and irreversible extension. This framework infers exocytosis profiles directly from cell morphology and elastic stretches, formulated as an initial value problem based on the self-similarity condition. Applying the model to Medicago truncatula root hairs, moss Physcomitrium patens protonemata, and hyphoid-like shapes, we find that exocytosis peaks at the tip in tapered cells but shifts to an annular region away from the apex in flatter-tip cells beyond a threshold. The model generalizes previous fluid models and provides a mechanistic link between exocytosis distribution and cell shape, explaining observed variations in tip-growing cells across species.

q-bio.CB↗

arXiv2025

Learning Soft Sparse Shapes for Efficient Time-Series Classification

Shapelets are discriminative subsequences (or shapes) with high interpretability in time series classification. Due to the time-intensive nature of shapelet discovery, existing shapelet-based methods mainly focus on selecting discriminative shapes while discarding others to achieve candidate subsequence sparsification. However, this approach may exclude beneficial shapes and overlook the varying contributions of shapelets to classification performance. To this end, we propose a Soft sparse Shapes (SoftShape) model for efficient time series classification. Our approach mainly introduces soft shape sparsification and soft shape learning blocks. The former transforms shapes into soft representations based on classification contribution scores, merging lower-scored ones into a single shape to retain and differentiate all subsequence information. The latter facilitates intra- and inter-shape temporal pattern learning, improving model efficiency by using sparsified soft shapes as inputs. Specifically, we employ a learnable router to activate a subset of class-specific expert networks for intra-shape pattern learning. Meanwhile, a shared expert network learns inter-shape patterns by converting sparsified shapes into sequences. Extensive experiments show that SoftShape outperforms state-of-the-art methods and produces interpretable results.

cs.LG↗