arXiv subjects

Hongbin Zhang

Publications and source records attributed to Hongbin Zhang.

At least 37 records · Page 2Linked to original sources

arXiv2026

Physics-informed automated surface reconstructing via low-energy electron diffraction based on Bayesian optimization

Low-energy electron diffraction (LEED) is a cornerstone technique for determining surface atomic structures[heldStructureDeterminationLowenergy2025], yet the quantitative analysis of electron diffraction intensity as a function of incident electron energy -- that is, LEED-\textit{I(V)} analysis -- remains a complex inverse problem. In this work, we tackle quantitative LEED-\textit{I(V)} analysis based on physics-informed Bayesian optimization (BO). By embedding multiple scattering LEED forward models directly into a trust-region BO loop, our approach simultaneously optimizes both structural and experimental parameters, adaptively adjusting trust regions for efficient exploration of complex non-convex parameter spaces without manual intervention. The robustness and scalability of the approach are demonstrated using the Ag(100)-(1$\time$1) and Fe\textsubscript{2}O\textsubscript{3}(1$\overline{1}$02)-(1$\time$1) surfaces as examples. Our work establishes a general framework for solving inverse problems in various characterization techniques, unlocking a physics-informed efficient, reproducible, and autonomous paradigm.

physics.comp-ph↗

arXiv2026

Accelerated Design of Mechanically Hard Magnetically Soft High-entropy Alloys via Multi-objective Bayesian Optimization

Designing high-entropy alloys (HEAs) that are both mechanically hard and possess soft magnetic properties is inherently challenging, as a trade-off is needed for mechanical and magnetic properties. In this study, we optimize HEA compositions using a multi-objective Bayesian optimization (MOBO) framework to achieve simultaneous optimal mechanical and magnetic properties. An ensemble surrogate model is constructed to enhance the accuracy of machine learning surrogate models, while an efficient sampling strategy combining Monte Carlo sampling and acquisition function is applied to explore the high-dimensional compositional space. The implemented MOBO strategy successfully identifies Pareto-optimal compositions with enhanced mechanical and magnetic properties. The ensemble model provides robust and reliable predictions, and the sampling approach reduces the likelihood of entrapment in local optima. Our findings highlight specific elemental combinations that meet the dual design objectives, offering guidance for the synthesis of next-generation HEAs.

cond-mat.mtrl-sci↗

arXiv2026

Physics-informed Bayesian Optimization for Quantitative High-Resolution Transmission Electron Microscopy

Quantitative high-resolution transmission electron microscopy (HRTEM) provides an indispensable means to understand the structure-property relationships of a material in atomic dimensions. Successful quantification requires reliable retrieval of essential atomic structural information despite artifacts arising from unwanted but practically unavoidable imaging imperfections. Experimental observation carried out in tandem with model-based iterative image simulation shows vast applications in quantitative structural and chemical determination of objects spanning zero to three dimensions [Prog. Mater. Sci. 133, 101037, 2023]. However, the large number of parameters involved in the simulations make the current multi-step, user-guided iterative approach highly time consuming, thereby restricting its application primarily to small sample areas and to experienced users. In this work, we implement and apply a physics-informed Bayesian optimization (BO) framework to advance HRTEM quantification towards full automation and large-field-of-view analysis. Unlike conventional optimization approaches, our method adopts a stepwise strategy that fully leverages the strength of BO in handling high-dimensional parameters, while its probabilistic engine rigorously and efficiently refines the parameter space to enable rapid quantification. Using a BaTiO3 single crystal that contains heavy, medium and light elements as a model system, we demonstrate that the three-dimensional crystal structure can be determined from a single HRTEM image with a three to four order-of-magnitude improvement in time efficiency. This approach thus opens new avenues for fast and automated image quantification over larger sample volumes and, potentially, in the time domain.

physics.comp-ph↗

arXiv2026

Quasiparticle properties below coherence onset in YbAl3 nanostructures

Mesoscopic transport measurements are underexplored as probes of quasiparticles and their properties in correlated metals. The mixed valence compound YbAl$_3$ exhibits a single-ion Kondo temperature of 670 K, while thermodynamic and transport properties (probed with specific heat, magnetic susceptibility, Hall effect, and resistivity) imply the onset of coherence of heavy fermion quasiparticles at T$* \approx$ 37 K. To characterize these quasiparticles, we utilize mesoscopic techniques familiar from weakly correlated conductors. In lithographically-defined nanowires etched from epitaxial films, we observe weak antilocalization magnetoresistance and universal conductance fluctuations, consistent with electronic coherence lengths of tens of nanometers. Additionally, analysis of Johnson-Nyquist noise measurements as a function of bias current reveal, within the context of a range of accepted models, a significant electron-phonon energy loss that increases with decreasing temperature, a finding that we contextualize within the broader properties of YbAl$_3$.

cond-mat.str-el↗

arXiv2026

Mitigating Translationese Bias in Multilingual LLM-as-a-Judge via Disentangled Information Bottleneck

Large language models (LLMs) have become a standard for multilingual evaluation, yet they exhibit a severe systematic translationese bias. In this paper, translationese bias is characterized as LLMs systematically favoring machine-translated text over human-authored references, particularly in low-resource languages. We attribute this bias to spurious correlations with (i) latent manifold alignment with English and (ii) cross-lingual predictability. To mitigate this bias, we propose DIBJudge, a robust fine-tuning framework that learns a minimally sufficient, judgment-critical representation via variational information compression, while explicitly isolating spurious factors into the dedicated bias branch. Furthermore, we incorporate a cross-covariance penalty that explicitly suppresses statistical dependence between robust and bias representations, thereby encouraging effective disentanglement. Extensive evaluations on multilingual reward modeling benchmarks and a dedicated translationese bias evaluation suite demonstrate that the proposed DIBJudge consistently outperforms strong baselines and substantially mitigates translationese bias.

cs.CL↗

arXiv2026

Weyl-Transition-Driven Giant Reversible Orbital Hall Conductivity

Orbital Hall conductivity (OHC) is a central ingredient of orbitronics, yet how to control it microscopically remains largely unexplored. Here we identify a general mechanism in which tilted Weyl crossings formed by orbitally distinct bands generate a strongly asymmetric orbital Berry curvature (OBC) distribution, whose imbalance survives Brillouin-zone integration and yields a sizable OHC already at zeroth order. Using first-principles calculations, we show that monolayer PtBi2 realizes this mechanism and hosts a giant OHC dominated by a type-II Weyl point. A small biaxial tensile strain drives a type-II $\rightarrow$ type-I $\rightarrow$ type-II Weyl transition, leading to a reversible sign change of the OHC through the evolution of the OBC imbalance. This process is governed by the chiral orbital texture of the crossing bands and is further assisted by a strain-induced first-order structural phase transition through bonding reconstruction and polarization change. Our results establish Weyl engineering of orbital quantum geometry as a powerful route to generating and reversibly controlling OHC in polar multi-orbital materials.

cond-mat.mtrl-sci↗

arXiv2026

Information-Theoretic Multi-Model Fusion for Target-Oriented Adaptive Sampling in Materials Design

Target-oriented discovery under limited evaluation budgets requires making reliable progress in high-dimensional, heterogeneous design spaces where each new measurement is costly, whether experimental or high-fidelity simulation. We present an information-theoretic framework for target-oriented adaptive sampling that reframes optimization as trajectory discovery: instead of approximating the full response surface, the method maintains and refines a low-entropy information state that concentrates search on target-relevant directions. The approach couples data, model beliefs, and physics/structure priors through dimension-aware information budgeting, adaptive bootstrapped distillation over a heterogeneous surrogate reservoir, and structure-aware candidate manifold analysis with Kalman-inspired multi-model fusion to balance consensus-driven exploitation and disagreement-driven exploration. Evaluated under a single unified protocol without dataset-specific tuning, the framework improves sample efficiency and reliability across 14 single- and multi-objective materials design tasks spanning candidate pools from $600$ to $4 \times 10^6$ and feature dimensions from $10$ to $10^3$, typically reaching top-performing regions within 100 evaluations. Complementary 20-dimensional synthetic benchmarks (Ackley, Rastrigin, Schwefel) further demonstrate robustness to rugged and multimodal landscapes.

cs.LG↗

arXiv2026

Exploring the Translation Mechanism of Large Language Models

While large language models (LLMs) demonstrate remarkable success in multilingual translation, their internal core translation mechanisms, even at the fundamental word level, remain insufficiently understood. To address this critical gap, this work introduces a systematic framework for interpreting the mechanism behind LLM translation from the perspective of computational components. This paper first proposes subspace-intervened path patching for precise, fine-grained causal analysis, enabling the detection of components crucial to translation tasks and subsequently characterizing their behavioral patterns in human-interpretable terms. Comprehensive experiments reveal that translation is predominantly driven by a sparse subset of components: specialized attention heads serve critical roles in extracting source language, translation indicators, and positional features, which are then integrated and processed by specific multi-layer perceptrons (MLPs) into intermediary English-centric latent representations before ultimately yielding the final translation. The significance of these findings is underscored by the empirical demonstration that targeted fine-tuning a minimal parameter subset ($<5\%$) enhances translation performance while preserving general capabilities. This result further indicates that these crucial components generalize effectively to sentence-level translation and are instrumental in elucidating more intricate translation tasks.

cs.CL↗

arXiv2025

X-ray magnetic circular dichroism of altermagnet $α$-Fe$_2$O$_3$ based on multiplet ligand-field theory using Wannier orbitals

Hematite $α$-Fe$_2$O$_3$ is a $g$-wave altermagnetic material, which has an easy-axis phase and easy-plane weak ferromagnetic phase below and above Morin transition temperature, respectively. The presence of these phases renders it a good candidate to study the characteristic spin splitting in altermagnets under the impacts of relativistic effect and finite temperature. In this regard, we have calculated the band structure of $α$-Fe$_2$O$_3$ based on density functional theory (DFT) which also considers the Hubbard-U correction and spin-orbit coupling (SOC) effects. Additionally, the charge self-consistent DFT + dynamical mean-field theory (DMFT) calculations have been performed at finite temperatures. It is found that the altermagnetic spin splitting in $α$-Fe$_2$O$_3$ preserves with either SOC or temperature effect taken into account. Furthermore, we present a numerical simulation of the x-ray magnetic circular dichroism (XMCD) of the L$_{2,3}$ edge of Fe using a combination of DFT with multiplet ligand-field theory (MLFT). In terms of the different Néel vectors present in $α$-Fe$_2$O$_3$, we calculate the x-ray absorption spectroscopy (XAS) of the L$_{2,3}$ edge of Fe in the form of conductivity tensor and analyze the XMCD response from a perspective of symmetry. A characteristic XMCD line shape is expected when the Néel vector is along [010] direction (magnetic point group $2^\prime/m^\prime$) and the light propagation vector is perpendicular to the Néel vector, which can be further distinguished from the XMCD response originated from weak ferromagnetism with the light propagation vector parallel to the Néel vector.

cond-mat.mtrl-sci↗

arXiv2025

Identifying grain boundary and intragranular pinning centres in Sm2(Co,Fe,Cu,Zr)17 permanent magnets to guide performance optimisation

Permanent magnets draw their properties from a complex interplay of chemical composition and phase, each with their associated intrinsic magnetic properties. Gaining an understanding of these interactions is the key to deciphering the origins of a permanent magnets' magnetic performance and facilitate the engineering of much improved-performing magnets. Here, we use advanced multiscale microscopy and microanalysis on a bulk Sm2(Co,Fe,Cu,Zr)17 pinning-type high-performance magnet with outstanding thermal and chemical stability. Comparison of the microstructure in regions of different composition, we demonstrate that the pinning of magnetic domains, imaged by nanoscale magnetic induction mapping, is controlled by the composition and atomic arrangement of copper. This is confirmed by micromagnetic simulations. Contrary to the belief that grain boundaries are "weak links" in magnetic materials, we demonstrate grain boundaries undergo magnetization reversal at relatively low fields (0.1-0.3 T), but this remains confined to these regions and does not significantly impact the magnet's coercivity. Our results showcase that it is the optimal microstructure within the grain itself that is crucial for achieving the desired magnetic properties.

cond-mat.mtrl-sci↗

arXiv2025

Ferroelectricity-driven altermagnetism in two-dimensional van der Waals multiferroics

Altermagnets (AMs) are a recently identified class of unconventional collinear compensated antiferromagnets that exhibit momentum-dependent spin splitting despite having zero net magnetization. This unconventional magnetic order gives rise to a range of phenomena, including the anomalous Hall effect, chiral magnons, and nonlinear photocurrents. Here, using spin space group (SSG) symmetry analysis and first-principles calculations, we demonstrate an efficient strategy to control altermagnetism in two-dimensional multiferroics through ferroelectric polarization and interlayer sliding. For material realization, we find that monolayer and bilayer FeCuP2S6 exhibit finite spin splitting when ferroelectric sublattices are connected by nonsymmorphic screw-axis operations rather than pure translation or inversion symmetry. Interlayer sliding further enables reversible switching or suppression of spin splitting through modifications of the SSG. Our calculations further reveal that the anomalous Hall response serves as a direct probe of these spin-split states. These findings establish two-dimensional van der Waals multiferroics as promising platforms for realizing electrically controllable altermagnetism and advancing next-generation spintronic and magnetoelectric technologies.

cond-mat.mtrl-sci↗

arXiv2025

Exploring the Feasibility of End-to-End Large Language Model as a Compiler

In recent years, end-to-end Large Language Model (LLM) technology has shown substantial advantages across various domains. As critical system software and infrastructure, compilers are responsible for transforming source code into target code. While LLMs have been leveraged to assist in compiler development and maintenance, their potential as an end-to-end compiler remains largely unexplored. This paper explores the feasibility of LLM as a Compiler (LaaC) and its future directions. We designed the CompilerEval dataset and framework specifically to evaluate the capabilities of mainstream LLMs in source code comprehension and assembly code generation. In the evaluation, we analyzed various errors, explored multiple methods to improve LLM-generated code, and evaluated cross-platform compilation capabilities. Experimental results demonstrate that LLMs exhibit basic capabilities as compilers but currently achieve low compilation success rates. By optimizing prompts, scaling up the model, and incorporating reasoning methods, the quality of assembly code generated by LLMs can be significantly enhanced. Based on these findings, we maintain an optimistic outlook for LaaC and propose practical architectural designs and future research directions. We believe that with targeted training, knowledge-rich prompts, and specialized infrastructure, LaaC has the potential to generate high-quality assembly code and drive a paradigm shift in the field of compilation.

cs.LG↗

arXiv2025

Evaluating and Improving Cultural Awareness of Reward Models for LLM Alignment

Reward models (RMs) are crucial for aligning large language models (LLMs) with diverse cultures. Consequently, evaluating their cultural awareness is essential for further advancing global alignment of LLMs. However, existing RM evaluations fall short in assessing cultural awareness due to the scarcity of culturally relevant evaluation datasets. To fill this gap, we propose Cultural Awareness Reward modeling Benchmark (CARB), covering 10 distinct cultures across 4 cultural domains. Our extensive evaluation of state-of-the-art RMs reveals their deficiencies in modeling cultural awareness and demonstrates a positive correlation between performance on CARB and downstream multilingual cultural alignment tasks. Further analysis identifies the spurious correlations within culture-aware reward modeling, wherein RM's scoring relies predominantly on surface-level features rather than authentic cultural nuance understanding. To address these, we propose Think-as-Locals to elicit deeper culturally grounded reasoning from generative RMs via reinforcement learning from verifiable rewards (RLVR) and employ well-designed rewards to ensure accurate preference judgments and high-quality structured evaluation criteria generation. Experimental results validate its efficacy in mitigating spurious features interference and advancing culture-aware reward modeling.

cs.CL↗

arXiv2025

A Hybrid, Knowledge-Guided Evolutionary Framework for Personalized Compiler Auto-Tuning

Compiler pass auto-tuning is critical for enhancing software performance, yet finding the optimal pass sequence for a specific program is an NP-hard problem. Traditional, general-purpose optimization flags like -O3 and -Oz adopt a one-size-fits-all approach, often failing to unlock a program's full performance potential. To address this challenge, we propose a novel Hybrid, Knowledge-Guided Evolutionary Framework. This framework intelligently guides online, personalized optimization using knowledge extracted from a large-scale offline analysis phase. During the offline stage, we construct a comprehensive compilation knowledge base composed of four key components: (1) Pass Behavioral Vectors to quantitatively capture the effectiveness of each optimization; (2) Pass Groups derived from clustering these vectors based on behavior similarity; (3) a Synergy Pass Graph to model beneficial sequential interactions; and (4) a library of Prototype Pass Sequences evolved for distinct program types. In the online stage, a bespoke genetic algorithm leverages this rich knowledge base through specially designed, knowledge-infused genetic operators. These operators transform the search by performing semantically-aware recombination and targeted, restorative mutations. On a suite of seven public datasets, our framework achieves an average of 11.0% additional LLVM IR instruction reduction over the highly-optimized opt -Oz baseline, demonstrating its state-of-the-art capability in discovering personalized, high-performance optimization sequences.

cs.SE↗

arXiv2025

Behavioral Embeddings of Programs: A Quasi-Dynamic Approach for Optimization Prediction

Learning effective numerical representations, or embeddings, of programs is a fundamental prerequisite for applying machine learning to automate and enhance compiler optimization. Prevailing paradigms, however, present a dilemma. Static representations, derived from source code or intermediate representation (IR), are efficient and deterministic but offer limited insight into how a program will behave or evolve under complex code transformations. Conversely, dynamic representations, which rely on runtime profiling, provide profound insights into performance bottlenecks but are often impractical for large-scale tasks due to prohibitive overhead and inherent non-determinism. This paper transcends this trade-off by proposing a novel quasi-dynamic framework for program representation. The core insight is to model a program's optimization sensitivity. We introduce the Program Behavior Spectrum, a new representation generated by probing a program's IR with a diverse set of optimization sequences and quantifying the resulting changes in its static features. To effectively encode this high-dimensional, continuous spectrum, we pioneer a compositional learning approach. Product Quantization is employed to discretize the continuous reaction vectors into structured, compositional sub-words. Subsequently, a multi-task Transformer model, termed PQ-BERT, is pre-trained to learn the deep contextual grammar of these behavioral codes. Comprehensive experiments on two representative compiler optimization tasks -- Best Pass Prediction and -Oz Benefit Prediction -- demonstrate that our method outperforms state-of-the-art static baselines. Our code is publicly available at https://github.com/Panhaolin2001/PREP/.

cs.LG↗

arXiv2025

Redox Chemistry of LiCoO$_2$, LiNiO$_2$, and LiNi$_{1/3}$Mn$_{1/3}$Co$_{1/3}$O$_2$ Cathodes: Deduced via XPS, DFT+DMFT, and Charge Transfer Multiplet Simulations

Understanding the evolution of the physicochemical bulk properties during the Li deintercalation (charging) process is critical for optimizing battery cathode materials. In this study, we combine X-ray photoelectron spectroscopy (XPS), density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations, and charge transfer multiplet (CTM) model simulations to investigate how hybridization between transition metal (TM) 3d and oxygen 2p orbitals evolves with Li deintercalation. Based on the presented approach combining theoretical calculations and experimental studies of pristine and deintercalated cathodes, two important problems of ion batteries can be addressed: i) the detailed electronic structure and involved changes with deintercalation providing information of the charge compensation mechanism, and ii) the precise experimental analysis of XPS data which are dominated by charge transfer coupled to final-state effects affecting the satellite structure. As main result for the investigated Li TM oxides, it can be concluded that the electron transfer coupled to the Li$^{+}$-ion migration does not follow a rigid band model but is modified due to changes in TM 3d and O 2p states hybridization. Furthermore, this integrated approach identifies the 2p XPS satellite peak intensity of TM as an effective indicator of the redox chemistry. With that the redox chemistry of cathodes can be deduced, thus offering a foundation for designing more efficient battery materials.

cond-mat.mtrl-sci↗

arXiv2025

Coercivity influence of nanostructure in SmCo-1:7 magnets: Machine learning of high-throughput micromagnetic data

As a pinning-controlled permanent magnet, tailoring the cellular nanostructure of samarium-cobalt-based 1:7-type (SmCo-1:7) magnets remains crucial for improving magnetic performance. Jointing forward and inverse machine learning models with the high-throughput micromagnetic simulations (42,300 runs), we identify the nanostructural and magnetic features that are most effective for coercivity, combining both nucleation and pinning mechanisms. Sensitivity analyses reveal that the 1:5-phase enhances coercivity by providing high anisotropy, and the Z-phase strengthens pinning through fluctuations in domain wall energy. Cu additions in the 1:5-phase significantly reduce coercivity, while Fe substitutions in the 2:17-phase modestly reduce coercivity but improve pinning locally and increase saturation magnetization. Among all examined features, magnetocrystalline misorientation emerges as the dominant factor. Finally, the framework enables the inverse design of nanostructures with prescribed coercivity, demonstrating a computationally cost-effective toolkit for guiding the performance tailoring of SmCo-1:7 magnets.

cond-mat.mtrl-sci↗

arXiv2025

High-throughput screening of spin Hall conductivity in 2D materials

Two-dimensional (2D) materials with large spin Hall effect (SHE) have attracted significant attention due to their potential applications in next-generation spintronic devices. In this work, we perform high-throughput (HTP) calculations to obtain the spin Hall conductivity (SHC) of 4486 non-magnetic compounds in the \texttt{2Dmatpedia} database and identify six materials with SHC exceeding $500\,(\hbar/e)\,(\mathrm{S/cm})$, surpassing those of previously known materials. Detailed analysis reveals that the significant SHC can be attributed to spin-orbit coupling (SOC)-induced gap openings at Dirac-like band crossings. Additionally, the presence of mirror symmetry further enhances the SHC. Beyond the high-SHC materials, 57 topological insulators with quantized SHCs have also been identified. Our work enables rapid screening and paves the way for experimental validation, potentially accelerating the discovery of novel 2D materials optimized for spintronics applications.

cond-mat.mtrl-sci↗