arXiv subjects

Xiaoxu Wang

Publications and source records attributed to Xiaoxu Wang.

16 recordsLinked to original sources

arXiv2026

Multiple Majorana zero modes realization based on superconducting topological crystalline metal ZrRuAs

The symmetry-protected multiple Majorana zero modes (MZMs) can be manipulated under external fields and have emerged as a promising pathway toward realizing topological quantum computing. While the suitable materials hosting multiple MZMs are still scarce, we propose a feasible candidate platform named superconducting topological crystalline metals (STCMs) that simultaneously possess symmetry-protected topological bands and intrinsic superconductivity. Model analyses demonstrate that the interplay among s-wave superconductivity, mirror symmetry-protected multiple surface Dirac cones, and the introduced spin splitting leads to high BdG Chern numbers of $\mathcal{N} = \pm C_M$, where $C_M$ is mirror Chern number of the STCM. First-principles calculations identify the experimentally synthesized superconductor ZrRuAs as a promising candidate with $C_M=2$, hosting two symmetry-protected surface Dirac cones. When integrated into a heterostructure with the ferromagnetic insulator (FMI) such as GdI$_{2}$, a topological superconducting phase with $\mathcal{N} = -2$ can be realized, giving rise to two branches of MZMs. This new scheme offers advantages of structural simplicity and tunability, making the FMI/STCM heterostructure an ideal platform for investigating multipole MZMs and novel topological qubit.

cond-mat.mes-hall↗

arXiv2025

Observation of dendrite formation at Li metal-electrolyte interface: A machine-learning enhanced constant potential framework

Uncontrollable dendrites growth during electrochemical cycles leads to low Coulombic efficiency and critical safety issues in Li metal batteries. Hence, a comprehensive understanding of the dendrite formation mechanism is essential for further enhancing the performance of Li metal batteries. Machine learning accelerated molecular dynamics (MD) simulations can provide atomic-scale resolution for various key processes at an ab-initio level accuracy. However, traditional MD simulation tools hardly capture Li electrochemical depositions, due to lack of an electrochemical constant potential (ConstP) condition. In this work, we propose a ConstP approach that combines a machine learning force field with the charge equilibration method to reveal the dynamic process of dendrites nucleation at Li metal anode surfaces. Our simulations show that inhomogeneous Li depositions, following Li aggregations in amorphous inorganic components of solid electrolyte interphases, can initiate dendrites nucleation. Our study provides microscopic insights for Li dendrites formations in Li metal anodes. More importantly, we present an efficient and accurate simulation method for modeling realistic ConstP conditions, which holds considerable potential for broader applications in modeling complex electrochemical interfaces.

cond-mat.mtrl-sci↗

arXiv2024

Hypergrah-Enhanced Dual Convolutional Network for Bundle Recommendation

Bundle recommendations strive to offer users a set of items as a package named bundle, enhancing convenience and contributing to the seller's revenue. While previous approaches have demonstrated notable performance, we argue that they may compromise the ternary relationship among users, items, and bundles. This compromise can result in information loss, ultimately impacting the overall model performance. To address this gap, we develop a unified model for bundle recommendation, termed hypergraph-enhanced dual convolutional neural network (HED). Our approach is characterized by two key aspects. Firstly, we construct a complete hypergraph to capture interaction dynamics among users, items, and bundles. Secondly, we incorporate U-B interaction information to enhance the information representation derived from users and bundle embedding vectors. Extensive experimental results on the Youshu and Netease datasets have demonstrated that HED surpasses state-of-the-art baselines, proving its effectiveness. In addition, various ablation studies and sensitivity analyses revealed the working mechanism and proved our effectiveness. Codes and datasets are available at https://github.com/AAI-Lab/HED

cs.IR↗

arXiv2024

A Pre-trained Deep Potential Model for Sulfide Solid Electrolytes with Broad Coverage and High Accuracy

Solid electrolytes with fast ion transport are one of the key challenges for solid state lithium metal batteries. To improve ion conductivity, chemical doping has been the most effective strategy, and atomistic simulation with machine-learning potential helps find optimized doping by predicting ion conductivity for arbitrary composition. Yet most existing machine-learning models are trained on narrow chemistry, and new model has to be trained for each system, wasting transferable knowledge and incurring significant cost. Here, we propose a pre-trained deep potential model purpose-built for sulfide electrolytes with attention mechanism, known as DPA-SSE. The training set encompasses 15 elements and consists of both equilibrium and extensive out-of-equilibrium configurations. DPA-SSE achieves a high energy resolution of less than 2 meV/atom for dynamical trajectories up to 1150 K, and reproduces experimental ion conductivity of sulfide electrolytes with remarkable accuracy. DPA-SSE exhibits good transferability, covering a range of complex electrolytes with mixes of cation and anion atoms. Highly efficient dynamical simulation with DPA-SSE can be realized by model distillation which generates a faster model for given systems. DPA-SSE also serves as a platform for continuous learning, and the model fine-tune requires only a portion of downstream data. These results demonstrate the possibility of a new pathway for AI-driven development of solid electrolytes with exceptional performance.

physics.chem-ph↗

arXiv2024

Uni-ELF: A Multi-Level Representation Learning Framework for Electrolyte Formulation Design

Advancements in lithium battery technology heavily rely on the design and engineering of electrolytes. However, current schemes for molecular design and recipe optimization of electrolytes lack an effective computational-experimental closed loop and often fall short in accurately predicting diverse electrolyte formulation properties. In this work, we introduce Uni-ELF, a novel multi-level representation learning framework to advance electrolyte design. Our approach involves two-stage pretraining: reconstructing three-dimensional molecular structures at the molecular level using the Uni-Mol model, and predicting statistical structural properties (e.g., radial distribution functions) from molecular dynamics simulations at the mixture level. Through this comprehensive pretraining, Uni-ELF is able to capture intricate molecular and mixture-level information, which significantly enhances its predictive capability. As a result, Uni-ELF substantially outperforms state-of-the-art methods in predicting both molecular properties (e.g., melting point, boiling point, synthesizability) and formulation properties (e.g., conductivity, Coulombic efficiency). Moreover, Uni-ELF can be seamlessly integrated into an automatic experimental design workflow. We believe this innovative framework will pave the way for automated AI-based electrolyte design and engineering.

physics.chem-ph↗

arXiv2024

PneumoLLM: Harnessing the Power of Large Language Model for Pneumoconiosis Diagnosis

The conventional pretraining-and-finetuning paradigm, while effective for common diseases with ample data, faces challenges in diagnosing data-scarce occupational diseases like pneumoconiosis. Recently, large language models (LLMs) have exhibits unprecedented ability when conducting multiple tasks in dialogue, bringing opportunities to diagnosis. A common strategy might involve using adapter layers for vision-language alignment and diagnosis in a dialogic manner. Yet, this approach often requires optimization of extensive learnable parameters in the text branch and the dialogue head, potentially diminishing the LLMs' efficacy, especially with limited training data. In our work, we innovate by eliminating the text branch and substituting the dialogue head with a classification head. This approach presents a more effective method for harnessing LLMs in diagnosis with fewer learnable parameters. Furthermore, to balance the retention of detailed image information with progression towards accurate diagnosis, we introduce the contextual multi-token engine. This engine is specialized in adaptively generating diagnostic tokens. Additionally, we propose the information emitter module, which unidirectionally emits information from image tokens to diagnosis tokens. Comprehensive experiments validate the superiority of our methods and the effectiveness of proposed modules. Our codes can be found at https://github.com/CodeMonsterPHD/PneumoLLM/tree/main.

eess.IV↗

arXiv2024

Explainable Gated Bayesian Recurrent Neural Network for Non-Markov State Estimation

The optimality of Bayesian filtering relies on the completeness of prior models, while deep learning holds a distinct advantage in learning models from offline data. Nevertheless, the current fusion of these two methodologies remains largely ad hoc, lacking a theoretical foundation. This paper presents a novel solution, namely an explainable gated Bayesian recurrent neural network specifically designed to state estimation under model mismatches. Firstly, we transform the non-Markov state-space model into an equivalent first-order Markov model with memory. It is a generalized transformation that overcomes the limitations of the first-order Markov property and enables recursive filtering. Secondly, by deriving a data-assisted joint state-memory-mismatch Bayesian filtering, we design a Bayesian gated framework that includes a memory update gate for capturing the temporal regularities in state evolution, a state prediction gate with the evolution mismatch compensation, and a state update gate with the observation mismatch compensation. The Gaussian approximation implementation of the filtering process within the gated framework is derived, taking into account the computational efficiency. Finally, the corresponding internal neural network structures and end-to-end training methods are designed. The Bayesian filtering theory enhances the interpretability of the proposed gated network, enabling the effective integration of offline data and prior models within functionally explicit gated units. In comprehensive experiments, including simulations and real-world datasets, the proposed gated network demonstrates superior estimation performance compared to benchmark filters and state-of-the-art deep learning filtering methods.

eess.SP↗

arXiv2023

A Spin-dependent Machine Learning Framework for Transition Metal Oxide Battery Cathode Materials

Owing to the trade-off between the accuracy and efficiency, machine-learning-potentials (MLPs) have been widely applied in the battery materials science, enabling atomic-level dynamics description for various critical processes. However, the challenge arises when dealing with complex transition metal (TM) oxide cathode materials, as multiple possibilities of d-orbital electrons localization often lead to convergence to different spin states (or equivalently local minimums with respect to the spin configurations) after ab initio self-consistent-field calculations, which causes a significant obstacle for training MLPs of cathode materials. In this work, we introduce a solution by incorporating an additional feature - atomic spins - into the descriptor, based on the pristine deep potential (DP) model, to address the above issue by distinguishing different spin states of TM ions. We demonstrate that our proposed scheme provides accurate descriptions for the potential energies of a variety of representative cathode materials, including the traditional Li$_x$TMO$_2$ (TM=Ni, Co, Mn, $x$=0.5 and 1.0), Li-Ni anti-sites in Li$_x$NiO$_2$ ($x$=0.5 and 1.0), cobalt-free high-nickel Li$_x$Ni$_{1.5}$Mn$_{0.5}$O$_4$ ($x$=1.5 and 0.5), and even a ternary cathode material Li$_x$Ni$_{1/3}$Co$_{1/3}$Mn$_{1/3}$O$_2$ ($x$=1.0 and 0.67). We highlight that our approach allows the utilization of all ab initio results as a training dataset, regardless of the system being in a spin ground state or not. Overall, our proposed approach paves the way for efficiently training MLPs for complex TM oxide cathode materials.

cond-mat.mtrl-sci↗

arXiv2023

Cross-Spatial Pixel Integration and Cross-Stage Feature Fusion Based Transformer Network for Remote Sensing Image Super-Resolution

Remote sensing image super-resolution (RSISR) plays a vital role in enhancing spatial detials and improving the quality of satellite imagery. Recently, Transformer-based models have shown competitive performance in RSISR. To mitigate the quadratic computational complexity resulting from global self-attention, various methods constrain attention to a local window, enhancing its efficiency. Consequently, the receptive fields in a single attention layer are inadequate, leading to insufficient context modeling. Furthermore, while most transform-based approaches reuse shallow features through skip connections, relying solely on these connections treats shallow and deep features equally, impeding the model's ability to characterize them. To address these issues, we propose a novel transformer architecture called Cross-Spatial Pixel Integration and Cross-Stage Feature Fusion Based Transformer Network (SPIFFNet) for RSISR. Our proposed model effectively enhances global cognition and understanding of the entire image, facilitating efficient integration of features cross-stages. The model incorporates cross-spatial pixel integration attention (CSPIA) to introduce contextual information into a local window, while cross-stage feature fusion attention (CSFFA) adaptively fuses features from the previous stage to improve feature expression in line with the requirements of the current stage. We conducted comprehensive experiments on multiple benchmark datasets, demonstrating the superior performance of our proposed SPIFFNet in terms of both quantitative metrics and visual quality when compared to state-of-the-art methods.

cs.CV↗

arXiv2023

DeePKS Model for Halide Perovskites with the Accuracy of Hybrid Functional

Accurate prediction for the electronic structure properties of halide perovskites plays a significant role in the design of highly efficient and stable solar cells. While density functional theory (DFT) within the generalized gradient approximation (GGA) offers reliable prediction in terms of lattice constants and potential energy surface for halide perovskites, it severely underestimates the band gap due to the lack of non-local exact exchange term, which exists in computationally expensive hybrid functionals. In this work, a universal Deep Kohn-Sham (DeePKS) model based on neural network is trained so as to enable electronic structure calculations with the accuracy of hybrid functional HSE06 and the efficiency comparable to GGA functional, for a plethora of halide perovskites, i.e., ABX$_3$ (A=FA, MA, Cs; B=Sn, Pb; X=Cl, Br, I). Forces, band gaps, and density of states (DOS) predicted by our DeePKS model for all aforementioned perovskites are in good agreement with the HSE06 results, with significantly improved efficiency. In addition, even though the spin-orbit coupling (SOC) effect has not been taken into consideration during the training process, DeePKS+SOC offers highly consistent band gap and DOS as compared to HSE06+SOC for Pb-containing systems. We believe such DeePKS model can be readily applied for an accurate yet efficient prediction of various properties for the family of halide perovskites.

physics.chem-ph↗

arXiv2022

Hybrid nano-domain structures of organic-inorganic perovskites from molecule-cage coupling effects

In hybrid perovskites, the organic molecules and inorganic frameworks exhibit distinct static and dynamic characteristics. Their coupling will lead to unprecedented phenomena, which have attracted wide research interests. In this paper, we employed Deep Potential molecular dynamics (DPMD), a large-scale MD simulation scheme with DFT accuracy, to study $\mathrm{FA/MAPbI_3}$ hybrid perovskites. A spontaneous hybrid nano-domain behavior, namely multiple molecular rotation nano-domains embedded into a single $\mathrm{[PbI_6]^{4-}}$ octahedra rotation domain, was firstly discovered at low temperatures. The behavior originates from the interplay between the long range order of molecular rotation and local lattice deformation, and clarifies the puzzling diffraction patterns of $\mathrm{FAPbI_3}$ at low temperatures. Our work provides new insights into the structural characteristics and stability of hybrid perovskite, as well as new ideas for the structural characterization of organic-inorganic coupled systems.

cond-mat.mtrl-sci↗

arXiv2022

Multi-sensor Suboptimal Fusion Student's $t$ Filter

A multi-sensor fusion Student's $t$ filter is proposed for time-series recursive estimation in the presence of heavy-tailed process and measurement noises. Driven from an information-theoretic optimization, the approach extends the single sensor Student's $t$ Kalman filter based on the suboptimal arithmetic average (AA) fusion approach. To ensure computationally efficient, closed-form $t$ density recursion, reasonable approximation has been used in both local-sensor filtering and inter-sensor fusion calculation. The overall framework accommodates any Gaussian-oriented fusion approach such as the covariance intersection (CI). Simulation demonstrates the effectiveness of the proposed multi-sensor AA fusion-based $t$ filter in dealing with outliers as compared with the classic Gaussian estimator, and the advantage of the AA fusion in comparison with the CI approach and the augmented measurement fusion.

eess.SY↗

arXiv2022

Structural Phase Transitions in SrTiO3 from Deep Potential Molecular Dynamics

Strontium titanate (SrTiO3) is regarded as an essential material for oxide electronics. One of its many remarkable features is subtle structural phase transition, driven by antiferrodistortive lattice mode, from a high-temperature cubic phase to a low-temperature tetragonal phase. Classical molecular dynamics (MD) simulation is an efficient technique to reveal atomistic features of phase transition, but its application is often limited by the accuracy of empirical interatomic potentials. Here, we develop an accurate deep potential (DP) model of SrTiO3 based on a machine learning method using data from first-principles density functional theory (DFT) calculations. The DP model has DFT-level accuracy, capable of performing efficient MD simulations and accurate property predictions. Using the DP model, we investigate the temperature-driven cubic-to-tetragonal phase transition and construct the in-plane biaxial strain-temperature phase diagram of SrTiO3. The simulations demonstrate that strain-induced ferroelectric phase is characterized by two order parameters, ferroelectric distortion and antiferrodistortion, and the ferroelectric phase transition has both displacive and order-disorder characters. This works lays the foundation for the development of accurate DP models of other complex perovskite materials.

cond-mat.mtrl-sci↗

arXiv2019

COCO-CN for Cross-Lingual Image Tagging, Captioning and Retrieval

This paper contributes to cross-lingual image annotation and retrieval in terms of data and baseline methods. We propose COCO-CN, a novel dataset enriching MS-COCO with manually written Chinese sentences and tags. For more effective annotation acquisition, we develop a recommendation-assisted collective annotation system, automatically providing an annotator with several tags and sentences deemed to be relevant with respect to the pictorial content. Having 20,342 images annotated with 27,218 Chinese sentences and 70,993 tags, COCO-CN is currently the largest Chinese-English dataset that provides a unified and challenging platform for cross-lingual image tagging, captioning and retrieval. We develop conceptually simple yet effective methods per task for learning from cross-lingual resources. Extensive experiments on the three tasks justify the viability of the proposed dataset and methods. Data and code are publicly available at https://github.com/li-xirong/coco-cn

cs.CL↗

arXiv2017

The structural, magnetic and optical properties of TMn@(ZnO)42 (TM = Fe, Co and Ni) hetero-nanostructure

The magnetic transition-metal (TM) @ oxide nanoparticles have been of great interest due to their wide range of applications, from medical sensors in magnetic resonance imaging to photo-catalysis. Although several studies on small clusters of TM@oxide have been reported, the understanding of the physical electronic properties of TMn@(ZnO)42 is far from sufficient. In this work, the electronic, magnetic and optical properties of TMn@(ZnO)42 (TM = Fe, Co and Ni) hetero-nanostructure are investigated using the density functional theory (DFT). It has been found that the core-shell nanostructure Fe13@(ZnO)42, Co15@(ZnO)42 and Ni15@(ZnO)42 are the most stable structures. Moreover, it is also predicted that the variation of the magnetic moment and magnetism of Fe, Co and Ni in TMn@ZnO42 hetero-nanostructure mainly stems from effective hybridization between core TM-3d orbitals and shell O-2p orbitals, and a magnetic moment inversion for Fe15@(ZnO)42 is investigated. Finally, optical properties studied by calculations show a red shift phenomenon in the absorption spectrum compared with the case of (ZnO)48.

cond-mat.mtrl-sci↗

arXiv2016

Hierarchy of multipartite nonlocality in the nonsignaling scenario

We propose a hierarchy of Bell-type inequalities for arbitrary $n$-partite systems that identify the different degrees of nonlocality ranging from standard to genuine multipartite nonlocality. After introducing the definition of nonsignaling $m$-locality, we show that the observed joint probabilities in any nonsignaling $m$-local realistic models should satisfy the $(m-1)$-th Bell-type inequality. When $m=2$ the corresponding inequality reduces to the one shown in [Phys. Rev. Lett. 112, 140404 (2014)] whose violation indicates genuine multipartite nonlocality, and when $m=n$ the corresponding inequality is just Hardy's inequality whose violation indicates standard multipartite nonlocality. Furthermore, several examples are provided to demonstrate their hierarchy of multipartite nonlocality.

quant-ph↗