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Wing Kam Liu

Publications and source records attributed to Wing Kam Liu.

At least 19 recordsLinked to original sources

Geometry-Preserving Reduced-Order Modeling via Immersed Tensor Decomposition (ITD)

Body-fitted finite-element methods deliver high-order accuracy but hinge on a clean, watertight, conforming mesh, a requirement that breaks down for the geometrically imperfect CAD assemblies, image-based volumetric data, and voxel-native designs that pervade biomedical engineering and additive manufacturing, where mesh generation has become the dominant cost of the analysis cycle. Immersed methods on regular background Cartesian grids sidestep body-fitted meshing, but classical implementations integrate over irregular cut subdomains, destroying the tensor-product structure that enables separable, reduced-order methods such as tensor decomposition. In this paper we propose the \emph{Immersed Tensor Decomposition} (ITD) framework, which couples a mesh-free geometric representation via body-fitted function with the separable C-HiDeNN-TD reduced-order solver to enable large-scale simulation directly on regular background voxel meshes. The geometry is encoded in three steps: a signed-distance function represents the boundary, a body-fitted function $Φ$ approximates it with controllable error, and a low-rank Tucker decomposition provides model-order reduction; for a fixed grid spacing $h$, accuracy is improved by raising the approximation order of C-HiDeNN interpolation up to degree $p$ with a linear background mesh. The central contribution is an exact Dirichlet formulation that enforces the boundary condition strongly by multiplying the trial function with $Φ$, so that $u=g$ holds by construction without any variational penalty or interface quadrature. We establish an a priori error estimate for the formulation and assess it on canonical 2D/3D domains, demonstrating optimal convergence and robustness on non-Cartesian geometries discretized by regular voxel meshes.

math.NA

Laser Powder Bed Fusion Melt Pool Dynamics for Different Geometric Variations and Powder Layer Heights: High-Fidelity Multiphysics Modeling vs 2025 NIST Experiments

Metal Laser Powder Bed Fusion (PBF-LB/M) is a leading additive manufacturing technique in which part quality and grain morphology are highly dependent on process parameters. Numerous studies of process variations, such as laser power, scan speed, and spot diameter, have demonstrated that they strongly influence melt pool dynamics; however, the effects of powder layer height and geometric variations remain less well understood. In this article, we focus on variations in powder layer height and part geometry to study their influence on melt pool dynamics. We employed a high-fidelity multiphysics simulation framework based on the open source finite volume method (FVM) solver package `LaserBeamFoam' built on `OpenFOAM' to study the variations in different melt pool metrics -- melt pool depth, width, bead height, overlap depth, overlap width, solidified area, and dilution area. The solver captures coupled phenomena of heat transfer, fluid flow, vaporization, recoil pressure, Marangoni convection, and realistic laser reflection behavior to accurately model the melt pool dynamics. Simulations are performed for different powder layer heights and geometric dimensions for direct comparison with benchmark experiments conducted at the National Institute of Standards and Technology (NIST) in 2025. Quantitative validation against NIST experiment demonstrates excellent agreement in all the melt pool metrics. These results highlight the predictive capability of physics-based PBF-LB models, paving the way for process optimization, defect mitigation, and the integration of simulation into digital twin frameworks for additive manufacturing.

physics.app-ph

Bayesian Interpolating Neural Network (B-INN): a scalable and reliable Bayesian model for large-scale physical systems

Neural networks and machine learning models for uncertainty quantification suffer from limited scalability and poor reliability compared to their deterministic counterparts. In industry-scale active learning settings, where generating a single high-fidelity simulation may require days or weeks of computation and produce data volumes on the order of gigabytes, they quickly become impractical. This paper proposes a scalable and reliable Bayesian surrogate model, termed the Bayesian Interpolating Neural Network (B-INN). The B-INN combines high-order interpolation theory with tensor decomposition and alternating direction algorithm to enable effective dimensionality reduction without compromising predictive accuracy. We theoretically show that the function space of a B-INN is a subset of that of Gaussian processes, while its Bayesian inference exhibits linear complexity, $\mathcal{O}(N)$, with respect to the number of training samples. Numerical experiments demonstrate that B-INNs can be from 20 times to 10,000 times faster with a robust uncertainty estimation compared to Bayesian neural networks and Gaussian processes. These capabilities make B-INN a practical foundation for uncertainty-driven active learning in large-scale industrial simulations, where computational efficiency and robust uncertainty calibration are paramount.

math.NA

CM-GAI: Continuum Mechanistic Generative Artificial Intelligence Theory for Data Dynamics

Generative artificial intelligence (GAI) plays a fundamental role in high-impact AI-based systems such as SORA and AlphaFold. Currently, GAI shows limited capability in the specialized domains due to data scarcity. In this paper, we develop a continuum mechanics-based theoretical framework to generalize the optimal transport theory from pure mathematics, which can be used to describe the dynamics of data, realizing the generative tasks with a small amount of data. The developed theory is used to solve three typical problem involved in many mechanical designs and engineering applications: at material level, how to generate the stress-strain response outside the range of experimental conditions based on experimentally measured stress-strain data; at structure level, how to generate the temperature-dependent stress fields under the thermal loading; at system level, how to generate the plastic strain fields under transient dynamic loading. Our results show the proposed theory can complete the generation successfully, showing its potential to solve many difficult problems involved in engineering applications, not limited to mechanics problems, such as image generation. The present work shows that mechanics can provide new tools for computer science. The limitation of the proposed theory is also discussed.

cs.CE

Efficient GPU-computing simulation platform JAX-PF for differentiable phase field model

We present JAX-PF, an open-source, GPU-accelerated, and differentiable Phase Field (PF) software package, supporting both explicit and implicit time stepping schemes. Leveraging the modern computing architecture JAX, JAX-PF achieves high performance through array programming and GPU acceleration, delivering ~5x speedup over PRISMS-PF with MPI (24 CPU cores) for systems with ~4.19 million degrees of freedom using explicit schemes, and scaling efficiently with implicit schemes for large-size problems. Furthermore, a key feature of JAX-PF is automatic differentiation (AD), eliminating manual derivations of free-energy functionals and Jacobians. Beyond forward simulations, JAX-PF demonstrates its potential in inverse design by providing sensitivities for gradient-based optimization. We demonstrate, for the first time, the calibration of PF material parameters using AD-based sensitivities, highlighting its capability for high-dimensional inverse problems. By combining efficiency, flexibility, and full differentiability, JAX-PF offers a fast, practical, and integrated tool for forward simulation and inverse design, advancing co-designing of material and manufacturing processes and supporting the goals of the Materials Genome Initiative.

physics.comp-ph

A Convolutional Hierarchical Deep-learning Neural Network (C-HiDeNN) Framework for Non-linear Finite Element Analysis

We present a framework for the Convolutional Hierarchical Deep-learning Neural Network (C-HiDeNN) tailored for nonlinear finite element analysis. Building upon the structured foundation of HiDeNN, C-HiDeNN introduces a convolution operator to enhance numerical approximation. A distinctive feature of C-HiDeNN is its higher-order accurate approximation achieved through an expanded set of parameters, such as the polynomial order 'p,' dilation parameter 'a,' patch size 's,' and nodal position 'X'. These parameters function as the functional equivalents of weights and biases within each C-HiDeNN patch. In addition, C-HiDeNN can be selectively applied to regions requiring high resolution to adaptively improve local prediction accuracy. To demonstrate the effectiveness of this framework, we provide numerical examples in the context of nonlinear finite element analysis. The results show that our approach achieves significantly higher accuracy than conventional Finite Element Method (FEM) while substantially reducing computational costs.

math.NA

Convolutional Hierarchical Deep Learning Neural Networks-Tensor Decomposition (C-HiDeNN-TD): a scalable surrogate modeling approach for large-scale physical systems

A common trend in simulation-driven engineering applications is the ever-increasing size and complexity of the problem, where classical numerical methods typically suffer from significant computational time and huge memory cost. Methods based on artificial intelligence have been extensively investigated to accelerate partial differential equations (PDE) solvers using data-driven surrogates. However, most data-driven surrogates require an extremely large amount of training data. In this paper, we propose the Convolutional Hierarchical Deep Learning Neural Network-Tensor Decomposition (C-HiDeNN-TD) method, which can directly obtain surrogate models by solving large-scale space-time PDE without generating any offline training data. We compare the performance of the proposed method against classical numerical methods for extremely large-scale systems.

cs.CE

MultiLevel Variational MultiScale (ML-VMS) framework for large-scale simulation

In this paper, we propose the MultiLevel Variational MultiScale (ML-VMS) method, a novel approach that seamlessly integrates a multilevel mesh strategy into the Variational Multiscale (VMS) framework. A key feature of the ML-VMS method is the use of the Convolutional Hierarchical Deep Neural Network (C-HiDeNN) as the approximation basis. The framework employs a coarse mesh throughout the domain, with localized fine meshes placed only in subdomains of high interest, such as those surrounding a source. Solutions at different resolutions are robustly coupled through the variational weak form and interface conditions. Compared to existing multilevel methods, ML-VMS (1) can couple an arbitrary number of mesh levels across different scales using variational multiscale framework; (2) allows approximating functions with arbitrary orders with linear finite element mesh due to the C-HiDeNN basis; (3) is supported by a rigorous theoretical error analysis; (4) features several tunable hyperparameters (e.g., order $p$, patch size $s$) with a systematic guide for their selection. We first show the theoretical error estimates of ML-VMS. Then through numerical examples, we demonstrate that ML-VMS with the C-HiDeNN takes less computational time than the FEM basis given comparable accuracy. Furthermore, we incorporate a space-time reduced-order model (ROM) based on C-HiDeNN-Tensor Decomposition (TD) into the ML-VMS framework. For a large-scale single-track laser powder bed fusion (LPBF) transient heat transfer problem that is equivalent to a full-order finite element model with $10^{10}$ spatial degrees of freedom (DoFs), our 3-level ML-VMS C-HiDeNN-TD achieves an approximately 5,000x speedup on a single CPU over a single-level linear FEM-TD ROM.

math.NA

Time-marching multi-level variational multiscale tensor decomposition algorithm for heat conduction with moving heat source

In this paper, we propose a time-marching multi-level Variational Multiscale-Tensor Decomposition (VMS-TD) algorithm to solve the heat equation with a moving heat source model that arises from additive manufacturing. First, we take a second-order centered difference for time semi-discretization. The temperature field is decomposed according to multiple space resolution levels, each represented by the TD method. Then we adopt the VMS formulation [T.J.R. Hughes, G.R. Feijoo, L. Mazzei, J.B. Quincy. Comput. Methods Appl. Mech. Engrg. 166:3-24 (1998)] for the resulting elliptic problem to obtain a Galerkin weak form, and design VMS-TD algorithm to solve it. Furthermore, to comply with the TD solution scheme, special inter-scale data transfers are made at the scale interface and moving fine-scale subdomains. Numerical results demonstrate that the multi-level VMS-TD algorithm is much more efficient than the fully resolved TD algorithm, let alone traditional direct numerical simulation methods such as finite difference or finite element analysis. Compared with the well-known multi-grid methods or more recent GO-MELT framework [J.P. Leonor, G.J. Wagner. Comput. Methods Appl. Mech. Engrg, 426:116977 (2024)], the three-level VMS-TD uses much smaller degrees of freedom to reach accurate results. A multi-time-scale extension of VMS-TD algorithm is also proposed.

math.NA

Large language model-empowered next-generation computer-aided engineering

Software development has entered a new era where large language models (LLMs) now serve as general-purpose reasoning engines, enabling natural language interaction and transformative applications across diverse domains. This paradigm is now extending into computer-aided engineering (CAE). Recent applications of LLMs in CAE have successfully automated routine tasks, including CAD model generation and FEM simulations. Nevertheless, these contributions, which primarily serve to reduce manual labor, are often insufficient for addressing the significant computational challenges posed by large-scale, high-dimensional systems. To this aim, we first introduce the concept of LLM-empowered CAE agent, where LLMs act as autonomous collaborators that plan, execute, and adapt CAE workflows. Then, we propose an LLM-empowered CAE agent for data-free model order reduction (MOR), a powerful yet underused approach for ultra-fast large-scale parametric analysis due to the intrusive nature and labor-intensive redevelopment of solvers. LLMs can alleviate this barrier by automating derivations, code restructuring, and implementation, making intrusive MOR both practical and broadly accessible. To demonstrate feasibility, we present an LLM-empowered CAE agent for solving ultra-large-scale space-parameter-time (S-P-T) physical problems using Tensor-decomposition-based A Priori Surrogates (TAPS). Our results show that natural language prompts describing parametric partial differential equations (PDEs) can be translated into efficient solver implementations, substantially reducing human effort while producing high-fidelity reduced-order models. Moreover, LLMs can synthesize novel MOR solvers for unseen cases such as nonlinear and high-dimensional parametric problems based on their internal knowledge base. This highlights the potential of LLMs to establish the foundation for next-generation CAE systems.

cs.CE

Explainable Hierarchical Deep Learning Neural Networks (Ex-HiDeNN)

Data-driven science and computation have advanced immensely to construct complex functional relationships using trainable parameters. However, efficiently discovering interpretable and accurate closed-form expressions from complex dataset remains a challenge. The article presents a novel approach called Explainable Hierarchical Deep Learning Neural Networks or Ex-HiDeNN that uses an accurate, frugal, fast, separable, and scalable neural architecture with symbolic regression to discover closed-form expressions from limited observation. The article presents the two-step Ex-HiDeNN algorithm with a separability checker embedded in it. The accuracy and efficiency of Ex-HiDeNN are tested on several benchmark problems, including discerning a dynamical system from data, and the outcomes are reported. Ex-HiDeNN generally shows outstanding approximation capability in these benchmarks, producing orders of magnitude smaller errors compared to reference data and traditional symbolic regression. Later, Ex-HiDeNN is applied to three engineering applications: a) discovering a closed-form fatigue equation, b) identification of hardness from micro-indentation test data, and c) discovering the expression for the yield surface with data. In every case, Ex-HiDeNN outperformed the reference methods used in the literature. The proposed method is built upon the foundation and published works of the authors on Hierarchical Deep Learning Neural Network (HiDeNN) and Convolutional HiDeNN. The article also provides a clear idea about the current limitations and future extensions of Ex-HiDeNN.

cs.LG

Interpolating Neural Network-Tensor Decomposition (INN-TD): a scalable and interpretable approach for large-scale physics-based problems

Deep learning has been extensively employed as a powerful function approximator for modeling physics-based problems described by partial differential equations (PDEs). Despite their popularity, standard deep learning models often demand prohibitively large computational resources and yield limited accuracy when scaling to large-scale, high-dimensional physical problems. Their black-box nature further hinders the application in industrial problems where interpretability and high precision are critical. To overcome these challenges, this paper introduces Interpolating Neural Network-Tensor Decomposition (INN-TD), a scalable and interpretable framework that has the merits of both machine learning and finite element methods for modeling large-scale physical systems. By integrating locally supported interpolation functions from finite element into the network architecture, INN-TD achieves a sparse learning structure with enhanced accuracy, faster training/solving speed, and reduced memory footprint. This makes it particularly effective for tackling large-scale high-dimensional parametric PDEs in training, solving, and inverse optimization tasks in physical problems where high precision is required.

cs.CE

Tensor-decomposition-based A Priori Surrogate (TAPS) modeling for ultra large-scale simulations

A data-free, predictive scientific AI model, Tensor-decomposition-based A Priori Surrogate (TAPS), is proposed for tackling ultra large-scale engineering simulations with significant speedup, memory savings, and storage gain. TAPS can effectively obtain surrogate models for high-dimensional parametric problems with equivalent zetta-scale ($10^{21}$) degrees of freedom (DoFs). TAPS achieves this by directly obtaining reduced-order models through solving governing equations with multiple independent variables such as spatial coordinates, parameters, and time. The paper first introduces an AI-enhanced finite element-type interpolation function called convolution hierarchical deep-learning neural network (C-HiDeNN) with tensor decomposition (TD). Subsequently, the generalized space-parameter-time Galerkin weak form and the corresponding matrix form are derived. Through the choice of TAPS hyperparameters, an arbitrary convergence rate can be achieved. To show the capabilities of this framework, TAPS is then used to simulate a large-scale additive manufacturing process as an example and achieves around 1,370x speedup, 14.8x memory savings, and 955x storage gain compared to the finite difference method with $3.46$ billion spatial degrees of freedom (DoFs). As a result, the TAPS framework opens a new avenue for many challenging ultra large-scale engineering problems, such as additive manufacturing and integrated circuit design, among others.

cs.CE

Interpolating neural network: A novel unification of machine learning and interpolation theory

Artificial intelligence (AI) has revolutionized software development, shifting from task-specific codes (Software 1.0) to neural network-based approaches (Software 2.0). However, applying this transition in engineering software presents challenges, including low surrogate model accuracy, the curse of dimensionality in inverse design, and rising complexity in physical simulations. We introduce an interpolating neural network (INN), grounded in interpolation theory and tensor decomposition, to realize Engineering Software 2.0 by advancing data training, partial differential equation solving, and parameter calibration. INN offers orders of magnitude fewer trainable/solvable parameters for comparable model accuracy than traditional multi-layer perceptron (MLP) or physics-informed neural networks (PINN). Demonstrated in metal additive manufacturing, INN rapidly constructs an accurate surrogate model of Laser Powder Bed Fusion (L-PBF) heat transfer simulation, achieving sub-10-micrometer resolution for a 10 mm path in under 15 minutes on a single GPU. This makes a transformative step forward across all domains essential to engineering software.

cs.LG

Multi-Patch Isogeometric Convolution Hierarchical Deep-learning Neural Network

A seamless integration of neural networks with Isogeometric Analysis (IGA) was first introduced in [1] under the name of Hierarchical Deep-learning Neural Network (HiDeNN) and has systematically evolved into Isogeometric Convolution HiDeNN (in short, C-IGA) [2]. C-IGA achieves higher order approximations without increasing the degree of freedom. Due to the Kronecker delta property of C-IGA shape functions, one can refine the mesh in the physical domain like standard finite element method (FEM) while maintaining the exact geometrical mapping of IGA. In this article, C-IGA theory is generalized for multi-CAD-patch systems with a mathematical investigation of the compatibility conditions at patch interfaces and convergence of error estimates. Two compatibility conditions (nodal compatibility and G^0 (i.e., global C^0) compatibility) are presented and validated through numerical examples.

math.NA

Simulation-Free Determination of Microstructure Representative Volume Element Size via Fisher Scores

A representative volume element (RVE) is a reasonably small unit of microstructure that can be simulated to obtain the same effective properties as the entire microstructure sample. Finite element (FE) simulation of RVEs, as opposed to much larger samples, saves computational expense, especially in multiscale modeling. Therefore, it is desirable to have a framework that determines RVE size prior to FE simulations. Existing methods select the RVE size based on when the FE-simulated properties of samples of increasing size converge with insignificant statistical variations, with the drawback that many samples must be simulated. We propose a simulation-free alternative that determines RVE size based only on a micrograph. The approach utilizes a machine learning model trained to implicitly characterize the stochastic nature of the input micrograph. The underlying rationale is to view RVE size as the smallest moving window size for which the stochastic nature of the microstructure within the window is stationary as the window moves across a large micrograph. For this purpose, we adapt a recently developed Fisher score-based framework for microstructure nonstationarity monitoring. Because the resulting RVE size is based solely on the micrograph and does not involve any FE simulation of specific properties, it constitutes an RVE for any property of interest that solely depends on the microstructure characteristics. Through numerical experiments of simple and complex microstructures, we validate our approach and show that our selected RVE sizes are consistent with when the chosen FE-simulated properties converge.

cs.CE

Statistical Parameterized Physics-Based Machine Learning Digital Twin Models for Laser Powder Bed Fusion Process

A digital twin (DT) is a virtual representation of physical process, products and/or systems that requires a high-fidelity computational model for continuous update through the integration of sensor data and user input. In the context of laser powder bed fusion (LPBF) additive manufacturing, a digital twin of the manufacturing process can offer predictions for the produced parts, diagnostics for manufacturing defects, as well as control capabilities. This paper introduces a parameterized physics-based digital twin (PPB-DT) for the statistical predictions of LPBF metal additive manufacturing process. We accomplish this by creating a high-fidelity computational model that accurately represents the melt pool phenomena and subsequently calibrating and validating it through controlled experiments. In PPB-DT, a mechanistic reduced-order method-driven stochastic calibration process is introduced, which enables the statistical predictions of the melt pool geometries and the identification of defects such as lack-of-fusion porosity and surface roughness, specifically for diagnostic applications. Leveraging data derived from this physics-based model and experiments, we have trained a machine learning-based digital twin (PPB-ML-DT) model for predicting, monitoring, and controlling melt pool geometries. These proposed digital twin models can be employed for predictions, control, optimization, and quality assurance within the LPBF process, ultimately expediting product development and certification in LPBF-based metal additive manufacturing.

cs.LG

Extended tensor decomposition model reduction methods: training, prediction, and design under uncertainty

This paper introduces an extended tensor decomposition (XTD) method for model reduction. The proposed method is based on a sparse non-separated enrichment to the conventional tensor decomposition, which is expected to improve the approximation accuracy and the reducibility (compressibility) in highly nonlinear and singular cases. The proposed XTD method can be a powerful tool for solving nonlinear space-time parametric problems. The method has been successfully applied to parametric elastic-plastic problems and real time additive manufacturing residual stress predictions with uncertainty quantification. Furthermore, a combined XTD-SCA (self-consistent clustering analysis) strategy has been presented for multi-scale material modeling, which enables real time multi-scale multi-parametric simulations. The efficiency of the method is demonstrated with comparison to finite element analysis. The proposed method enables a novel framework for fast manufacturing and material design with uncertainties.

math.NA