arXiv subjects

Huajie Chen

Publications and source records attributed to Huajie Chen.

At least 19 recordsLinked to original sources

arXiv2026

Momentum-Resolved Electronic Structure for Quasicrystals: Full-Band Spectra and Chern Number

Quasicrystals lack the translational symmetry that underlies Bloch decomposition and Brillouin-zone integration, making full-band momentum-resolved electronic structure difficult to formulate and compute. We develop a systematically convergent reciprocal-space tight-binding framework for a broad class of quasicrystals. The method combines two systematically refinable components: a Fourier-module scattering-channel Hamiltonian that yields local spectral and current-current correlation quantities at each physical momentum, and an expanding hierarchy of pseudo-Brillouin zones that converts the resulting local quantities into bulk thermodynamic observables through an exact local-to-global relation. Applied to the Penrose and Ammann-Beenker models, the framework uncovers full-band momentum-resolved quasibands and a multichannel mechanism for pseudogap formation, both beyond the scope of low-energy effective models. It further resolves Zeeman-driven gap closings and reopenings, quantized Chern plateaus, and the phason invariance of bulk spectral and topological observables. This framework provides a unified reciprocal-space route to full-band spectral and topological properties of quasicrystals.

cond-mat.mtrl-sci↗

arXiv2026

From "What-If" to "What-Is": Counterfactual Thinking-Inspired Semantic Alignment for Visual Brain Decoding

Visual brain decoding reconstructs visual content perceived by a person from neural measurements such as fMRI, providing a computational approach to studying how visual information is represented in the brain. Recent multimodal representations and diffusion priors have improved reconstruction realism. However, visually plausible reconstructions may contain incorrect objects, attributes, or relations because a strong generative prior can complete content not sufficiently specified by the decoded representation. Conventional reconstruction metrics mainly assess the final image and may therefore obscure such semantic errors. We propose ConceptAlign, a counterfactual semantic alignment framework for visual brain decoding. ConceptAlign pools decoded visual tokens and projects them into a frozen text-embedding space, aligning the representation with the ground-truth caption while separating it from scene-preserving near-miss alternatives. Generated offline by an LLM, these alternatives modify one critical object, attribute, or relation while retaining the scene. A margin-based objective learns fine-grained semantic boundaries between the observed stimulus and plausible but incorrect interpretations without requiring LLM calls during inference. We introduce a systematic three-level semantic evaluation framework covering foundational discriminability, counterfactual description discrimination, and representational geometry. Experiments on the Natural Scenes Dataset show that ConceptAlign improves reconstruction measures, counterfactual semantic discrimination, and representational alignment over the MindEye2 backbone. Matched negative-source ablations, independent LLM and human-written alternatives, and human evaluation support the effectiveness and robustness of the supervision, with favorable patterns in fine-grained conflicts, limited-data decoding, and cross-subject structure.

cs.CV↗

arXiv2026

Stable Recovery of Matrix Gauge Classes from Pointwise Invariants

A parameterized matrix family $x\mapsto H(x)$ on a configuration domain is determined by its physical content only up to a constant orthogonal change of basis. This gauge ambiguity is intrinsic to data-driven Hamiltonian models, such as tight-binding parameterizations, reduced-order electronic structure methods, or excited-state models. It raises a basic inverse problem: what observations of $H(x)$ suffice to identify the family up to this gauge? The pointwise spectrum is incomplete already for linear families on $\mathbb{R}$. Here, we prove that, under natural non-degeneracy and connectivity assumptions, augmenting the spectrum with loop products of the coupling matrices in the instantaneous eigenframe yields a complete invariant and that inversion is stable. We support the theory with numerical experiments.

math.NA↗

arXiv2026

Relaxation of Incommensurate Structures via Quantum Models

Accurately modeling structural relaxation in incommensurate systems is intrinsically challenging due to the absence of global translational symmetry. In this work, we develop a variational quantum framework for structural relaxation in incommensurate Schrödinger models, where displacement fields are formulated on the configuration space and the electronic Hamiltonian is represented in reciprocal space. This yields well-defined relaxed energy, local density of states, and forces through thermodynamic limits. We propose an anisotropic scattering-channel approximation, and prove exponential convergence of the approximate equilibria. Numerical experiments are performed to support the analysis and show that the model captures domain-wall formation and its impact on the electronic spectrum.

physics.comp-ph↗

arXiv2026

Stochastic Density Functional Theory Through the Lens of Multilevel Monte Carlo Method

The stochastic density functional theory (sDFT) has exhibited advantages over the standard Kohn-Sham DFT method and has become an attractive approach for large-scale electronic structure calculations. The sDFT method avoids the expensive matrix diagonalization by introducing a set of random orbitals and approximating the density matrix via Chebyshev expansion of a matrix-valued function. In this work, we study the sDFT with a plane-wave discretization, and discuss variance reduction algorithms in the framework of multilevel Monte Carlo (MLMC) methods. In particular, we show that the density matrix evaluation in sDFT can be decomposed into many levels by increasing the plane-wave cutoffs or the Chebyshev polynomial orders. This decomposition renders the computational cost independent of the discretization size or temperature. To demonstrate the efficiency of the algorithm, we provide rigorous analysis of the statistical errors and present numerical experiments on some material systems.

physics.comp-ph↗

arXiv2026

From Spark to Fire: Modeling and Mitigating Error Cascades in LLM-Based Multi-Agent Collaboration

Large Language Model-based Multi-Agent Systems (LLM-MAS) are increasingly applied to complex collaborative scenarios. However, their collaborative mechanisms may cause minor inaccuracies to gradually solidify into system-level false consensus through iteration. Such risks are difficult to trace since errors can propagate and amplify through message dependencies. Existing protections often rely on single-agent validation or require modifications to the collaboration architecture, which can weaken effective information flow and may not align with natural collaboration processes in real tasks. To address this, we propose a propagation dynamics model tailored for LLM-MAS that abstracts collaboration as a directed dependency graph and provides an early-stage risk criterion to characterize amplification risk. Through experiments on six mainstream frameworks, we identify three vulnerability classes: cascade amplification, topological sensitivity, and consensus inertia. We further instantiate an attack where injecting just a single atomic error seed leads to widespread failure. In response, we introduce a genealogy-graph-based governance layer, implemented as a message-layer plugin, that suppresses both endogenous and exogenous error amplification without altering the collaboration architecture. Experiments show that this approach prevents final infection in at least 89% of runs across operating modes and significantly mitigates the cascading spread of minor errors.

cs.MA↗

arXiv2026

CSC: Turning the Adversary's Poison against Itself

Poisoning-based backdoor attacks pose significant threats to deep neural networks by embedding triggers in training data, causing models to misclassify triggered inputs as adversary-specified labels while maintaining performance on clean data. Existing poison restraint-based defenses often suffer from inadequate detection against specific attack variants and compromise model utility through unlearning methods that lead to accuracy degradation. This paper conducts a comprehensive analysis of backdoor attack dynamics during model training, revealing that poisoned samples form isolated clusters in latent space early on, with triggers acting as dominant features distinct from benign ones. Leveraging these insights, we propose Cluster Segregation Concealment (CSC), a novel poison suppression defense. CSC first trains a deep neural network via standard supervised learning while segregating poisoned samples through feature extraction from early epochs, DBSCAN clustering, and identification of anomalous clusters based on class diversity and density metrics. In the concealment stage, identified poisoned samples are relabeled to a virtual class, and the model's classifier is fine-tuned using cross-entropy loss to replace the backdoor association with a benign virtual linkage, preserving overall accuracy. CSC was evaluated on four benchmark datasets against twelve poisoning-based attacks, CSC outperforms nine state-of-the-art defenses by reducing average attack success rates to near zero with minimal clean accuracy loss. Contributions include robust backdoor patterns identification, an effective concealment mechanism, and superior empirical validation, advancing trustworthy artificial intelligence.

cs.CR↗

arXiv2026

Are LLMs Ready for Computer Science Education? A Cross-Domain, Cross-Lingual and Cognitive-Level Evaluation Using Professional Certification Exams

Large language models (LLMs) are increasingly applied in computer science education for tasks such as tutoring, content generation, and code assessment. However, systematic evaluations aligned with formal curricula and certification standards remain limited. This study benchmarked four recent models, including GPT-5, DeepSeek-R1, Qwen-Plus, and Llama-3.3-70B-Instruct, using a dataset of 1,068 questions derived from six certification exams covering networking, office applications, and Java programming. We evaluated performance across language (Chinese vs. English), cognitive levels based on Bloom's Taxonomy, domain knowledge, confidence-accuracy alignment, and robustness to input masking. Results showed that GPT-5 performed best on English-language certifications, while Qwen-Plus performed better in Chinese contexts. DeepSeek-R1 achieved the most balanced cross-lingual performance, whereas Llama-3.3 showed clear limitations in higher-order reasoning and robustness. All models performed worse on more complex tasks. These findings provide empirical support for the integration of LLMs into computer science education and offer practical implications for curriculum design and assessment.

cs.CY↗

arXiv2026

Osmosis Distillation: Model Hijacking with the Fewest Samples

Transfer learning is devised to leverage knowledge from pre-trained models to solve new tasks with limited data and computational resources. Meanwhile, dataset distillation has emerged to synthesize a compact dataset that preserves critical information from the original large dataset. Therefore, a combination of transfer learning and dataset distillation offers promising performance in evaluations. However, a non-negligible security threat remains undiscovered in transfer learning using synthetic datasets generated by dataset distillation methods, where an adversary can perform a model hijacking attack with only a few poisoned samples in the synthetic dataset. To reveal this threat, we propose Osmosis Distillation (OD) attack, a novel model hijacking strategy that targets deep learning models using the fewest samples. Comprehensive evaluations on various datasets demonstrate that the OD attack attains high attack success rates in hidden tasks while preserving high model utility in original tasks. Furthermore, the distilled osmosis set enables model hijacking across diverse model architectures, allowing model hijacking in transfer learning with considerable attack performance and model utility. We argue that awareness of using third-party synthetic datasets in transfer learning must be raised.

cs.CR↗

arXiv2026

Turning Black Box into White Box: Dataset Distillation Leaks

Dataset distillation compresses a large real dataset into a small synthetic one, enabling models trained on the synthetic data to achieve performance comparable to those trained on the real data. Although synthetic datasets are assumed to be privacy-preserving, we show that existing distillation methods can cause severe privacy leakage because synthetic datasets implicitly encode the weight trajectories of the distilled model, they become over-informative and exploitable by adversaries. To expose this risk, we introduce the Information Revelation Attack (IRA) against state-of-the-art distillation techniques. Experiments show that IRA accurately predicts both the distillation algorithm and model architecture, and can successfully infer membership and recover sensitive samples from the real dataset.

cs.CR↗

arXiv2026

Hide&Seek: Remove Image Watermarks with Negligible Cost via Pixel-wise Reconstruction

Watermarking has emerged as a key defense against the misuse of machine-generated images (MGIs). Yet the robustness of these protections remains underexplored. To reveal the limits of SOTA proactive image watermarking defenses, we propose HIDE&SEEK (HS), a suite of versatile and cost-effective attacks that reliably remove embedded watermarks while preserving high visual fidelity.

cs.CR↗

arXiv2026

Nearsightedness in Materials with Indirect Band Gaps

We investigate the nearsightedness property in the linear tight binding model at zero Fermi-temperature. We focus on the decay property of the density matrix for materials with indirect band gaps. By representing the density matrix in reciprocal space, we establish a qualitatively sharp estimate for the exponential decay rate in homogeneous systems, possibly with localized perturbations. This work refines the estimates presented in (Ortner, Thomas & Chen, 2020) for systems with small band gaps.

math-ph↗

arXiv2025

Stochastic Reconfiguration with Warm-Started SVD

The combination of the variational Monte Carlo (VMC) method with deep learning wave function architectures has led to several successes in ground-state calculations of quantum many-body systems in recent years. However, commonly used stochastic gradient-based methods often perform poorly on these parameter training problems and typically lack convergence guarantees. The stochastic reconfiguration (SR) method provides a robust preconditioner of the stochastic gradient, whose computational cost becomes prohibitive for large parameter spaces owing to the repeated inversion of large covariance matrices. To overcome this bottleneck, we propose a warm-started stochastic reconfiguration (WSSR) method, which integrates warm-start techniques from singular value decomposition (SVD) to refine low-rank approximations of the preconditioning matrix iteratively. Numerical experiments on typical atomic and molecular systems highlight the effectiveness of the WSSR method within VMC calculations.

math-ph↗

arXiv2025

DINO-Detect: A Simple yet Effective Framework for Blur-Robust AI-Generated Image Detection

With growing concerns over image authenticity and digital safety, the field of AI-generated image (AIGI) detection has progressed rapidly. Yet, most AIGI detectors still struggle under real-world degradations, particularly motion blur, which frequently occurs in handheld photography, fast motion, and compressed video. Such blur distorts fine textures and suppresses high-frequency artifacts, causing severe performance drops in real-world settings. We address this limitation with a blur-robust AIGI detection framework based on teacher-student knowledge distillation. A high-capacity teacher (DINOv3), trained on clean (i.e., sharp) images, provides stable and semantically rich representations that serve as a reference for learning. By freezing the teacher to maintain its generalization ability, we distill its feature and logit responses from sharp images to a student trained on blurred counterparts, enabling the student to produce consistent representations under motion degradation. Extensive experiments benchmarks show that our method achieves state-of-the-art performance under both motion-blurred and clean conditions, demonstrating improved generalization and real-world applicability. Source codes will be released at: https://github.com/JiaLiangShen/Dino-Detect-for-blur-robust-AIGC-Detection.

cs.CV↗

arXiv2025

A Multi-Level Monte Carlo Tree Search Method for Configuration Generation in Crystalline Systems

In this paper, we study the construction of structural models for the description of substitutional defects in crystalline materials. Predicting and designing the atomic structures in such systems is highly challenging due to the combinatorial growth of atomic arrangements and the ruggedness of the associated landscape. We develop a multi-level Monte Carlo tree search algorithm to generate the "optimal" configuration within a supercell. Our method explores the configuration space with an expanding search tree through random sampling, which further incorporates a hierarchical decomposition of the crystalline structure to accelerate exploration and reduce redundancy. We perform numerical experiments on some typical crystalline systems to demonstrate the efficiency of our method in identifying optimal configurations.

physics.comp-ph↗

arXiv2025

ProME: An Integrated Computational Platform for Material Properties at Extremes and Its Application in Multicomponent Alloy Design

We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculations for multicomponent alloys, covering high temperatures up to tens of thousands of Kelvin, high pressures up to millions of atmospheres, and high strain rates up to millions per second. A series of software packages have been developed and integrated into ProME v1.0, including ABC (AI-Based Crystal search) for crystal structure search under pressure, SAE (Similar Atomic Environment) for disordered configuration modeling, MFP$^2$ (Multiphase Fast Previewer by Mean-Field Potential) for multiphase thermodynamic properties, HTEM (High-throughput Toolkit for Elasticity Modeling) for thermo-elastic properties, TREX (TRansport at Extremes) for electrical and thermal conductivity, Hippos (High plastic phase model software) for phase-field simulation of microstructure evolution under high strain rates, and AutoCalphad for modeling and optimization of phase diagrams with variable compositions. ProME v1.0 has been applied to design the composition of the quaternary alloys Platinum-Iridium-Aluminum-Chromium (Pt-Ir-Al-Cr) for engine nozzles of aerospace attitude-orbit control, achieving high-temperature strength comparable to the currently used Pt-Ir alloys but with significantly reduced costs for raw materials. ProME offers crucial support for advancing both fundamental scientific understanding and industrial innovation in materials research and development.

cond-mat.mtrl-sci↗

arXiv2025

Convergence of the Discrete Minimum Energy Path

The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used schemes to compute MEPs numerically. It approximates an MEP by a discrete set of configuration images, where the discretization size determines both computational cost and accuracy of the simulations. In this paper, we consider a discrete MEP to be a stationary state of the NEB method and prove an optimal convergence rate of the discrete MEP with respect to the number of images. Numerical simulations for the transitions of some several proto-typical model systems are performed to support the theory.

math.NA↗

arXiv2024

Approximations of the Green's Function in Multiple Scattering Theory for Crystalline Systems

The multiple scattering theory (MST) is a Green's function method that has been widely used in electronic structure calculations for crystalline disordered systems. The key property of the MST method is the scattering path matrix (SPM) that characterizes the Green's function within a local solution representation. This paper studies various approximations of the SPM, under the condition that an appropriate reference is used for perturbation. In particular, we justify the convergence of the SPM approximations with respect to the size of scattering region and the length of scattering path, which are the central numerical parameters to achieve a linear-scaling MST method. We present numerical experiments on several typical systems to support the theory.

physics.comp-ph↗