arXiv subjects

Tao Du

Publications and source records attributed to Tao Du.

At least 19 recordsLinked to original sources

arXiv2026

Local Structure Dictates Ionic Transport and Mechanical Properties in Glassy Solid Electrolytes for Lithium Batteries

Electrolytes composed of sulfide and halide glasses are promising candidates for all-solid-state lithium batteries owing to their processability, lack of grain boundaries, and relatively high ionic conductivity. Nevertheless, their ionic conductivity and mechanical properties are still not satisfying for the real-world applications. Significant advances in solid electrolytes require a thorough understanding of their microstructures. Here, we reveal the connections among structure, ionic transport properties, and mechanical stability in a series of glassy solid electrolytes by employing molecular dynamics simulations based on a machine learning interatomic potential. Specifically, we explore how the interplay between B-S and P-S networks in glassy Li-S-P-B-I (LSPBI) governs ionic conductivity and deformation behavior. The introduction of P2S5 into a B2S3-based glass induces a critical structural transformation, through which both ionic conductivity and mechanical nano-ductility can be enhanced. For a moderate P2S5 content, incorporated PS4 units depolymerize the rigid boron framework, creating percolative diffusion pathways for fast ionic transport. Concurrently, the flexible P-S-P configurations enable energy dissipation through bond bending, leading to the brittle-to-ductile transition. However, excessive P2S5 increases the fraction of polyphosphates (e.g., P2S6 and P2S7), thereby polymerizing the structural network and ultimately impeding Li+ mobility. Our work thus provides atomistic principles for engineering glass electrolytes with balanced ionic conductivity and mechanical robustness.

cond-mat.mtrl-sci↗

arXiv2026

Fast Isotropic Li-Ion Diffusion in Zeolitic Imidazolate Framework Glass Electrolytes for Batteries

All-solid-state lithium batteries require solid electrolytes that combine rapid room-temperature ion transport with mechanical robustness and interfacial compatibility. Zeolitic imidazolate framework (ZIF) glasses, with ZIFs being a sub-set of metal-organic frameworks, offer an attractive yet relatively underexplored platform because they combine an grainboundary-free and amorphous topology with chemically tunable frameworks. Here, we reveal that structural disorder unlocks fast and isotropic lithium diffusion in ZIF glasses. This is realized by using a machine learning interatomic potential to simulate Li+ transport in crystalline and glassy ZIF-4 and ZIF-62. Structural disorder reduces the activation energy for Li+ migration from ~0.35 eV to 0.16 eV and increases the extrapolated room-temperature diffusion coefficient by more than one order of magnitude for ZIF-4 and nearly sevenfold for ZIF-62. Analyses of non-Gaussian dynamics and van Hove correlation functions reveal that Li+ diffusion in crystalline ZIFs occurs via rare, dynamically heterogeneous hopping events among well-defined cages, whereas Li+ diffusion in glassy ZIFs is more homogeneous, continuous, and Fickian-like, benefiting from a wide distribution of coordination geometries and migration barriers. Li+ diffusion in crystalline ZIFs is strongly anisotropic, reflecting that ordered orientations of imidazolate and benzimidazolate rings impose distinct energy barriers along different crystallographic directions. Upon vitrification, these ring orientations become randomized, and hence, the diffusion of Li+ becomes isotropic or near-isotropic. These findings imply that well-designed metal-organic framework glasses are a promising candidate as high-performance solid-state electrolytes.

cond-mat.mtrl-sci↗

arXiv2026

Learning Laplacian Eigenspace with Mass-Aware Neural Operators on Point Clouds

The eigendecomposition of the Laplace--Beltrami Operator (LBO) is fundamental to geometric analysis, yet computing its low-frequency eigenmodes remains a significant bottleneck due to the high cost of iterative solvers on large-scale data. To amortize this cost, we introduce the Neural Eigenspace Operator (NEO), a feed-forward framework designed to predict the spectrum directly from point clouds. Crucially, NEO circumvents the ill-posed nature of standard eigenvector regression, which suffers from intrinsic sign flips and rotation ambiguities, by learning the stable, invariant low-frequency subspace instead. Specifically, the network predicts a redundant set of basis functions whose span robustly covers the target eigenspace, allowing for the recovery of accurate eigenpairs via a lightweight Rayleigh--Ritz refinement. To handle irregular sampling, we propose a mass-aware neural operator that incorporates per-point area weights into attention-based aggregation, improving robustness to non-uniform densities and enabling zero-shot generalization across resolutions. Our approach achieves near-linear runtime scaling and substantial wall-clock speedups over iterative solvers at comparable accuracy, and exhibits strong zero-shot transfer to high-resolution point clouds. The resulting eigenpairs support standard spectral geometry tasks, while the raw basis functions provide effective point-wise features for downstream learning. Code: https://github.com/Adversarr/NEO.

cs.LG↗

arXiv2026

Simple yet Effective: Low-Rank Spatial Attention for Neural Operators

Neural operators have emerged as data-driven surrogates for solving partial differential equations (PDEs), and their success hinges on efficiently modeling the long-range, global coupling among spatial points induced by the underlying physics. In many PDE regimes, the induced global interaction kernels are empirically compressible, exhibiting rapid spectral decay that admits low-rank approximations. We leverage this observation to unify representative global mixing modules in neural operators under a shared low-rank template: compressing high-dimensional pointwise features into a compact latent space, processing global interactions within it, and reconstructing the global context back to spatial points. Guided by this view, we introduce Low-Rank Spatial Attention (LRSA) as a clean and direct instantiation of this template. Crucially, unlike prior approaches that often rely on non-standard aggregation or normalization modules, LRSA is built purely from standard Transformer primitives, i.e., attention, normalization, and feed-forward networks, yielding a concise block that is straightforward to implement and directly compatible with hardware-optimized kernels. In our experiments, such a simple construction is sufficient to achieve high accuracy, yielding an average error reduction of over 17\% relative to second-best methods, while remaining stable and efficient in mixed-precision training.

cs.LG↗

arXiv2026

AMShortcut: An Inference- and Training-Efficient Inverse Design Model for Amorphous Materials

Amorphous materials are solids that lack long-range atomic order but possess complex short- and medium-range order. Unlike crystalline materials that can be described by unit cells containing few up to hundreds of atoms, amorphous materials require larger simulation cells with at least hundreds or often thousands of atoms. Inverse design of amorphous materials with probabilistic generative models aims to generate the atomic positions and elements of amorphous materials given a set of desired properties. It has emerged as a promising approach for facilitating the application of amorphous materials in domains such as energy storage and thermal management. In this paper, we introduce AMShortcut, an inference- and training-efficient probabilistic generative model for amorphous materials. AMShortcut enables accurate inference of diverse short- and medium-range structures in amorphous materials with only a few sampling steps, mitigating the need for an excessive number of sampling steps that hinders inference efficiency. AMShortcut can be trained once with all relevant properties and perform inference conditioned on arbitrary combinations of desired properties, mitigating the need for training one model for each combination. Experiments on three amorphous materials datasets with diverse structures and properties demonstrate that AMShortcut achieves its design goals.

cs.LG↗

arXiv2026

Connecting bond switching to fracture toughness of calcium aluminosilicate glasses

Fracture toughness is a critical mechanical property of glasses, but a detailed understanding of its link to composition and structure is still missing. Here, focusing on the industrially important family of calcium aluminosilicate glasses, we measure the fracture toughness of two glass series using the single-edge precracked beam method, one based on tectosilicate compositions with varying silica contents and the other covering both percalcic and peraluminous compositions with varying Al/Ca ratio. To elucidate the structural origins of the variation in fracture toughness, we perform X-ray total scattering measurements and molecular dynamics simulations. Our findings show that local coordination changes of especially Al atoms, so-called bond switching, feature an overall positive correlation with fracture toughness. We also compare this variation with that in other mechanical properties, including elastic moduli, hardness, and crack initiation resistance. We find that various structural aspects need to be considered to describe and understand the mechanical properties of calcium aluminosilicate glasses.

cond-mat.mtrl-sci↗

arXiv2025

In situ mapping of indentation-induced densification and cracking in vitreous silica by nanofocus X-ray scattering

The practical strength of oxide glasses is greatly reduced by surface flaws that form during processing and use. Instrumented indentation can mimic such real-life damage events and induce flaws and cracking under controlled conditions. At the same time, instrumented indentation allows for systematic examination of the deformation and structural changes of the regions of the glass being indented. However, structural probing is nearly always performed after rather than during the sharp contact event, limiting our understanding of the indentation process. To overcome this, we here demonstrate the use of nanofocus X-ray scattering experiments to probe the local mechanical and structural response of vitreous silica during indentation. Two-dimensional mapping of the scattering pattern in the zone below a sharp diamond wedge indenter reveals local changes in the atomic structure and density as well as cracking behavior. These in situ experiments during indentation reveal the formation and evolution of the densification zone and cracking with nanoscale resolution. Understanding the interplay between structural densification and cracking behavior in glasses is deepened through this work, which is crucial for the development of more damage-resistant and thus stronger glasses as well as fundamental understanding of glass deformation mechanisms.

cond-mat.mtrl-sci↗

arXiv2025

PolarGuide-GSDR: 3D Gaussian Splatting Driven by Polarization Priors and Deferred Reflection for Real-World Reflective Scenes

Polarization-aware Neural Radiance Fields (NeRF) enable novel view synthesis of specular-reflection scenes but face challenges in slow training, inefficient rendering, and strong dependencies on material/viewpoint assumptions. However, 3D Gaussian Splatting (3DGS) enables real-time rendering yet struggles with accurate reflection reconstruction from reflection-geometry entanglement, adding a deferred reflection module introduces environment map dependence. We address these limitations by proposing PolarGuide-GSDR, a polarization-forward-guided paradigm establishing a bidirectional coupling mechanism between polarization and 3DGS: first 3DGS's geometric priors are leveraged to resolve polarization ambiguity, and then the refined polarization information cues are used to guide 3DGS's normal and spherical harmonic representation. This process achieves high-fidelity reflection separation and full-scene reconstruction without requiring environment maps or restrictive material assumptions. We demonstrate on public and self-collected datasets that PolarGuide-GSDR achieves state-of-the-art performance in specular reconstruction, normal estimation, and novel view synthesis, all while maintaining real-time rendering capabilities. To our knowledge, this is the first framework embedding polarization priors directly into 3DGS optimization, yielding superior interpretability and real-time performance for modeling complex reflective scenes.

cs.CV↗

arXiv2025

An Adjoint Method for Differentiable Fluid Simulation on Flow Maps

This paper presents a novel adjoint solver for differentiable fluid simulation based on bidirectional flow maps. Our key observation is that the forward fluid solver and its corresponding backward, adjoint solver share the same flow map as the forward simulation. In the forward pass, this map transports fluid impulse variables from the initial frame to the current frame to simulate vortical dynamics. In the backward pass, the same map propagates adjoint variables from the current frame back to the initial frame to compute gradients. This shared long-range map allows the accuracy of gradient computation to benefit directly from improvements in flow map construction. Building on this insight, we introduce a novel adjoint solver that solves the adjoint equations directly on the flow map, enabling long-range and accurate differentiation of incompressible flows without differentiating intermediate numerical steps or storing intermediate variables, as required in conventional adjoint methods. To further improve efficiency, we propose a long-short time-sparse flow map representation for evolving adjoint variables. Our approach has low memory usage, requiring only 6.53GB of data at a resolution of $192^3$ while preserving high accuracy in tracking vorticity, enabling new differentiable simulation tasks that require precise identification, prediction, and control of vortex dynamics.

cs.GR↗

arXiv2025

Learning Sparse Approximate Inverse Preconditioners for Conjugate Gradient Solvers on GPUs

The conjugate gradient solver (CG) is a prevalent method for solving symmetric and positive definite linear systems Ax=b, where effective preconditioners are crucial for fast convergence. Traditional preconditioners rely on prescribed algorithms to offer rigorous theoretical guarantees, while limiting their ability to exploit optimization from data. Existing learning-based methods often utilize Graph Neural Networks (GNNs) to improve the performance and speed up the construction. However, their reliance on incomplete factorization leads to significant challenges: the associated triangular solve hinders GPU parallelization in practice, and introduces long-range dependencies which are difficult for GNNs to model. To address these issues, we propose a learning-based method to generate GPU-friendly preconditioners, particularly using GNNs to construct Sparse Approximate Inverse (SPAI) preconditioners, which avoids triangular solves and requires only two matrix-vector products at each CG step. The locality of matrix-vector product is compatible with the local propagation mechanism of GNNs. The flexibility of GNNs also allows our approach to be applied in a wide range of scenarios. Furthermore, we introduce a statistics-based scale-invariant loss function. Its design matches CG's property that the convergence rate depends on the condition number, rather than the absolute scale of A, leading to improved performance of the learned preconditioner. Evaluations on three PDE-derived datasets and one synthetic dataset demonstrate that our method outperforms standard preconditioners (Diagonal, IC, and traditional SPAI) and previous learning-based preconditioners on GPUs. We reduce solution time on GPUs by 40%-53% (68%-113% faster), along with better condition numbers and superior generalization performance. Source code available at https://github.com/Adversarr/LearningSparsePreconditioner4GPU

cs.LG↗

arXiv2025

Inverse Design of Amorphous Materials with Targeted Properties

Disordered (amorphous) materials, such as glasses, are emerging as promising candidates for applications within energy storage, nonlinear optics, and catalysis. Their lack of long-range order and complex short- and medium-range orderings, which depend on composition as well as thermal and pressure history, offer a vast materials design space. To this end, relying on machine learning methods instead of trial and error is promising, and among these, inverse design has emerged as a tool for generating materials with desired properties. Although inverse design methods based on diffusion models have shown success for crystalline materials and molecules, similar methods targeting amorphous materials remain less developed, mainly because of the limited availability of large-scale datasets and the requirement for larger simulation cells. In this work, we propose and validate an inverse design method for amorphous materials, introducing AMDEN (Amorphous Material DEnoising Network), a diffusion model-based framework that generates structures of amorphous materials. These low-energy configurations are typically obtained through a thermal motion-driven random search-like process that cannot be replicated by standard denoising procedures. We therefore introduce an energy-based AMDEN variant that implements Hamiltonian Monte Carlo refinement for generating these relaxed structures. We further introduce several amorphous material datasets with diverse properties and compositions to evaluate our framework and support future development.

cond-mat.mtrl-sci↗

arXiv2025

Cooperative Mapping, Localization, and Beam Management via Multi-Modal SLAM in ISAC Systems

Simultaneous localization and mapping (SLAM) plays a critical role in integrated sensing and communication (ISAC) systems for sixth-generation (6G) millimeter-wave (mmWave) networks, enabling environmental awareness and precise user equipment (UE) positioning. While cooperative multi-user SLAM has demonstrated potential in leveraging distributed sensing, its application within multi-modal ISAC systems remains limited, particularly in terms of theoretical modeling and communication-layer integration. This paper proposes a novel multi-modal SLAM framework that addresses these limitations through three key contributions. First, a Bayesian estimation framework is developed for cooperative multi-user SLAM, along with a two-stage algorithm for robust radio map construction under dynamic and heterogeneous sensing conditions. Second, a multi-modal localization strategy is introduced, fusing SLAM results with camera-based multi-object tracking and inertial measurement unit (IMU) data via an error-aware model, significantly improving UE localization in multi-user scenarios. Third, a sensing-aided beam management scheme is proposed, utilizing global radio maps and localization data to generate UE-specific prior information for beam selection, thereby reducing inter-user interference and enhancing downlink spectral efficiency. Simulation results demonstrate that the proposed system improves radio map accuracy by up to 60%, enhances localization accuracy by 37.5%, and significantly outperforms traditional methods in both indoor and outdoor environments.

cs.IT↗

arXiv2025

Simultaneous Localization and Mapping Using Active mmWave Sensing in 5G NR

Millimeter-wave (mmWave) 5G New Radio (NR) communication systems, with their high-resolution antenna arrays and extensive bandwidth, offer a transformative opportunity for high-throughput data transmission and advanced environmental sensing. Although passive sensing-based SLAM techniques can estimate user locations and environmental reflections simultaneously, their effectiveness is often constrained by assumptions of specular reflections and oversimplified map representations. To overcome these limitations, this work employs a mmWave 5G NR system for active sensing, enabling it to function similarly to a laser scanner for point cloud generation. Specifically, point clouds are extracted from the power delay profile estimated from each beam direction using a binary search approach. To ensure accuracy, hardware delays are calibrated with multiple predefined target points. Pose variations of the terminal are then estimated from point cloud data gathered along continuous trajectory viewpoints using point cloud registration algorithms. Loop closure detection and pose graph optimization are subsequently applied to refine the sensing results, achieving precise terminal localization and detailed radio map reconstruction. The system is implemented and validated through both simulations and experiments, confirming the effectiveness of the proposed approach.

eess.SP↗

arXiv2025

TopoGaussian: Inferring Internal Topology Structures from Visual Clues

We present TopoGaussian, a holistic, particle-based pipeline for inferring the interior structure of an opaque object from easily accessible photos and videos as input. Traditional mesh-based approaches require tedious and error-prone mesh filling and fixing process, while typically output rough boundary surface. Our pipeline combines Gaussian Splatting with a novel, versatile particle-based differentiable simulator that simultaneously accommodates constitutive model, actuator, and collision, without interference with mesh. Based on the gradients from this simulator, we provide flexible choice of topology representation for optimization, including particle, neural implicit surface, and quadratic surface. The resultant pipeline takes easily accessible photos and videos as input and outputs the topology that matches the physical characteristics of the input. We demonstrate the efficacy of our pipeline on a synthetic dataset and four real-world tasks with 3D-printed prototypes. Compared with existing mesh-based method, our pipeline is 5.26x faster on average with improved shape quality. These results highlight the potential of our pipeline in 3D vision, soft robotics, and manufacturing applications.

cs.CV↗

arXiv2024

ISAC Prototype System for Multi-Domain Cooperative Communication Networks

Future wireless networks are poised to transform into integrated sensing and communication (ISAC) networks, unlocking groundbreaking services such as digital twinning. To harness the full potential of ISAC networks, it is essential to experimentally validate their sensing capabilities and the role of sensing in boosting communication. However, current prototype systems fall short in supporting multiple sensing functions or validating sensing-assisted communication. In response, we have developed an advanced ISAC prototype system that incorporates monostatic, bistatic, and network sensing modes. This system supports multimodal data collection and synchronization, ensuring comprehensive experimental validation. On the communication front, it excels in sensing-aided beam tracking and real-time high-definition video transmission. For sensing applications, it provides precise angle and range measurements, real-time angle-range imaging, and radio-based simultaneous localization and mapping (SLAM). Our prototype aligns with the 5G New Radio standard, offering scalability for up to 16 user equipments (UEs) in uplink transmission and 10 UEs in downlink transmission. Real-world tests showcase the system's superior accuracy, with root mean square errors of 2.3 degrees for angle estimation and 0.3 meters (m) for range estimation. Additionally, the estimation errors for multimodal-aided real-time radio SLAM localization and mapping are 0.25 m and 0.8 m, respectively.

cs.IT↗

arXiv2024

ScissorBot: Learning Generalizable Scissor Skill for Paper Cutting via Simulation, Imitation, and Sim2Real

This paper tackles the challenging robotic task of generalizable paper cutting using scissors. In this task, scissors attached to a robot arm are driven to accurately cut curves drawn on the paper, which is hung with the top edge fixed. Due to the frequent paper-scissor contact and consequent fracture, the paper features continual deformation and changing topology, which is diffult for accurate modeling. To ensure effective execution, we customize an action primitive sequence for imitation learning to constrain its action space, thus alleviating potential compounding errors. Finally, by integrating sim-to-real techniques to bridge the gap between simulation and reality, our policy can be effectively deployed on the real robot. Experimental results demonstrate that our method surpasses all baselines in both simulation and real-world benchmarks and achieves performance comparable to human operation with a single hand under the same conditions.

cs.RO↗

arXiv2024

Solid-Fluid Interaction on Particle Flow Maps

We propose a novel solid-fluid interaction method for coupling elastic solids with impulse flow maps. Our key idea is to unify the representation of fluid and solid components as particle flow maps with different lengths and dynamics. The solid-fluid coupling is enabled by implementing two novel mechanisms: first, we developed an impulse-to-velocity transfer mechanism to unify the exchanged physical quantities; second, we devised a particle path integral mechanism to accumulate coupling forces along each flow-map trajectory. Our framework integrates these two mechanisms into an Eulerian-Lagrangian impulse fluid simulator to accommodate traditional coupling models, exemplified by the Material Point Method (MPM) and Immersed Boundary Method (IBM), within a particle flow map framework. We demonstrate our method's efficacy by simulating solid-fluid interactions exhibiting strong vortical dynamics, including various vortex shedding and interaction examples across swimming, falling, breezing, and combustion.

cs.GR↗

arXiv2024

NeuralFluid: Neural Fluidic System Design and Control with Differentiable Simulation

We present a novel framework to explore neural control and design of complex fluidic systems with dynamic solid boundaries. Our system features a fast differentiable Navier-Stokes solver with solid-fluid interface handling, a low-dimensional differentiable parametric geometry representation, a control-shape co-design algorithm, and gym-like simulation environments to facilitate various fluidic control design applications. Additionally, we present a benchmark of design, control, and learning tasks on high-fidelity, high-resolution dynamic fluid environments that pose challenges for existing differentiable fluid simulators. These tasks include designing the control of artificial hearts, identifying robotic end-effector shapes, and controlling a fluid gate. By seamlessly incorporating our differentiable fluid simulator into a learning framework, we demonstrate successful design, control, and learning results that surpass gradient-free solutions in these benchmark tasks.

physics.flu-dyn↗