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Shaofan Li

Publications and source records attributed to Shaofan Li.

17 recordsLinked to original sources

eXact-Prior Variational Autoencoder (X-VAE): Learning Data-Adaptive Gaussian Mixture Priors for Latent Distributions

Variational Autoencoders (VAEs) commonly assume a standard isotropic Gaussian prior over the latent space, an assumption that often fails to capture the true distribution of latent representations for complex datasets. This mismatch can limit reconstruction accuracy, reduce sample quality, and constrain the expressive power of the learned latent space. We propose the eXact-Prior Variational Autoencoder (X-VAE), a framework that replaces the conventional standard normal prior with a Gaussian prior derived from the latent representations of a pretrained autoencoder (AE). Specifically, the empirical mean and standard deviation of the AE latent codes are used to parameterize a data-adaptive prior that more closely reflects the underlying structure of the training data. During generation, X-VAE introduces a latent scaling factor that enables explicit control over the variance of the sampled latent vectors, providing a simple mechanism for balancing sample diversity and fidelity. This flexibility makes the proposed approach particularly well suited for applications such as industrial and engineering design, where generated solutions must satisfy strict structural or functional constraints while still permitting meaningful design exploration. We present the mathematical formulation of well-suited X-VAE, derive the corresponding KL divergence objective for the proposed prior, and evaluate the method on standard benchmark datasets. Experimental results demonstrate that X-VAE preserves reconstruction quality while producing latent representations that better align with the empirical data distribution, leading to improved controllability and more realistic generated samples.

stat.ML

How Do Ice Shelves Calve? Peridynamic Modeling of Ice Shelf Fracture Driven by Wave Erosion, Basal Melting, and Buoyancy Flexure

An ice shelf is a floating extension of a land-based ice sheet into the ocean. It plays a crucial role in slowing down the flow of land ice into the sea, thus stabilizing the ice sheet. However, this stabilizing effect can be weakened by ice calving, a process in which large fragments of ice detach from the ice shelf. Although ice calving is widely acknowledged as a major contributor to ice mass loss, and its frequency and magnitude are highly sensitive to the environmental forcing, the underlying physics-based mechanisms remain poorly understood, particularly under ocean wave actions. In this context, we developed a nonlocal peridynamics (PD) framework to model the ice calving process subjected to wave-induced frontal corrosion. The proposed physics-based PD framework enables investigation of the coupled effects of self-weight bending, buoyancy-induced foot loosening, and ice calving process. To authors' best knowledge, this work represents the first attempt to employ a physics-based peridynamics framework for simulating ice calving processes. Compared with conventional finite element methods (FEM), the PD framework naturally captures crack initiation, interaction, and propagation without the need for special numerical treatments, thereby providing a robust tool for simulating fracture phenomena under large deformations and long-term environmental loading. To quantitatively resolve fracture processes, we implemented a static first Piola Kirchhoff virial stress formulation within the PD framework, allowing direct evaluation of stress concentration and energy release at evolving crack tips. Subsequently, the model is rigorously validated through one-to-one comparisons with finite-element stress fields, analytical beam-theory solutions, and recent field observations of wave-driven ice-shelf failure reported by Sartore et al. (2025).

cs.CE

A GPU-Accelerated Three-Dimensional Crack Element Method for Transient Dynamic Fracture Simulation

This work presents a novel three-dimensional Crack Element Method (CEM) designed to model transient dynamic crack propagation in quasi-brittle materials efficiently. CEM introduces an advanced element-splitting algorithm that enables element-wise crack growth, including crack branching. Based on the evolving topology of split elements, an original formulation for computing the fracture energy release rate in three dimensions is derived. A series of benchmark examples is conducted to demonstrate that the proposed 3D CEM accurately simulates both single crack propagation and complex crack branching scenarios. Furthermore, all three-dimensional simulations are GPU-accelerated, achieving high levels of computational efficiency, consistency, and accuracy.

cs.CE

A Practical Finite Element Approach for Simulating Dynamic Crack Growth in Cu/Ultra Low-k Interconnect Structures

This work presents a practical finite element modeling strategy, the Crack Element Method (CEM), for simulating the dynamic crack propagation in two-dimensional structures. The method employs an element-splitting algorithm based on the Edge-based Smoothed Finite Element Method (ES-FEM) to capture the element-wise crack growth while reducing the formation of poorly shaped elements that can compromise numerical accuracy and computational performance. A fracture energy release rate formulation is also developed based on the evolving topology of the split elements. The proposed approach is validated through a series of classical benchmark problems, demonstrating its accuracy and robustness in addressing dynamic fracture scenarios. Finally, the applicability of the CEM is illustrated in a case study involving patterned Cu/Ultra Low-k interconnect structures.

cs.CE

A Real-time Multimodal Transformer Neural Network-powered Wildfire Forecasting System

Due to climate change, the extreme wildfire has become one of the most dangerous natural hazards to human civilization. Even though, some wildfires may be initially caused by human activity, but the spread of wildfires is mainly determined by environmental factors, for examples, (1) weather conditions such as temperature, wind direction and intensity, and moisture levels; (2) the amount and types of dry vegetation in a local area, and (3) topographic or local terrian conditions, which affects how much rain an area gets and how fire dynamics will be constrained or faciliated. Thus, to accurately forecast wildfire occurrence has become one of most urgent and taunting environmental challenges in global scale. In this work, we developed a real-time Multimodal Transformer Neural Network Machine Learning model that combines several advanced artificial intelligence techniques and statistical methods to practically forecast the occurrence of wildfire at the precise location in real time, which not only utilizes large scale data information such as hourly weather forecasting data, but also takes into account small scale topographical data such as local terrain condition and local vegetation conditions collecting from Google Earth images to determine the probabilities of wildfire occurrence location at small scale as well as their timing synchronized with weather forecast information. By using the wildfire data in the United States from 1992 to 2015 to train the multimodal transformer neural network, it can predict the probabilities of wildfire occurrence according to the real-time weather forecast and the synchronized Google Earth image data to provide the wildfire occurrence probability in any small location ($100m^2$) within 24 hours ahead.

cs.LG

PH-VAE: A Polynomial Hierarchical Variational Autoencoder Towards Disentangled Representation Learning

The variational autoencoder (VAE) is a simple and efficient generative artificial intelligence method for modeling complex probability distributions of various types of data, such as images and texts. However, it suffers some main shortcomings, such as lack of interpretability in the latent variables, difficulties in tuning hyperparameters while training, producing blurry, unrealistic downstream outputs or loss of information due to how it calculates loss functions and recovers data distributions, overfitting, and origin gravity effect for small data sets, among other issues. These and other limitations have caused unsatisfactory generation effects for the data with complex distributions. In this work, we proposed and developed a polynomial hierarchical variational autoencoder (PH-VAE), in which we used a polynomial hierarchical date format to generate or to reconstruct the data distributions. In doing so, we also proposed a novel Polynomial Divergence in the loss function to replace or generalize the Kullback-Leibler (KL) divergence, which results in systematic and drastic improvements in both accuracy and reproducibility of the re-constructed distribution function as well as the quality of re-constructed data images while keeping the dataset size the same but capturing fine resolution of the data. Moreover, we showed that the proposed PH-VAE has some form of disentangled representation learning ability.

cs.LG

A Message Passing Neural Network Surrogate Model for Bond-Associated Peridynamic Material Correspondence Formulation

Peridynamics is a non-local continuum mechanics theory that offers unique advantages for modeling problems involving discontinuities and complex deformations. Within the peridynamic framework, various formulations exist, among which the material correspondence formulation stands out for its ability to directly incorporate traditional continuum material models, making it highly applicable to a range of engineering challenges. A notable advancement in this area is the bond-associated correspondence model, which not only resolves issues of material instability but also achieves high computational accuracy. However, the bond-associated model typically requires higher computational costs than FEA, which can limit its practical application. To address this computational challenge, we propose a novel surrogate model based on a message-passing neural network (MPNN) specifically designed for the bond-associated peridynamic material correspondence formulation. Leveraging the similarities between graph structure and the neighborhood connectivity inherent to peridynamics, we construct an MPNN that can transfers domain knowledge from peridynamics into a computational graph and shorten the computation time via GPU acceleration. Unlike conventional graph neural networks that focus on node features, our model emphasizes edge-based features, capturing the essential material point interactions in the formulation. A key advantage of this neural network approach is its flexibility: it does not require fixed neighborhood connectivity, making it adaptable across diverse configurations and scalable for complex systems. Furthermore, the model inherently possesses translational and rotational invariance, enabling it to maintain physical objectivity: a critical requirement for accurate mechanical modeling.

physics.comp-ph

A Variational Bayesian Inference Theory of Elasticity and Its Mixed Probabilistic Finite Element Method for Inverse Deformation Solutions in Any Dimension

In this work, we have developed a variational Bayesian inference theory of elasticity, which is accomplished by using a mixed Variational Bayesian inference Finite Element Method (VBI-FEM) that can be used to solve the inverse deformation problems of continua. In the proposed variational Bayesian inference theory of continuum mechanics, the elastic strain energy is used as a prior in a Bayesian inference network, which can intelligently recover the detailed continuum deformation mappings with only given the information on the deformed and undeformed continuum body shapes without knowing the interior deformation and the precise actual boundary conditions, both traction as well as displacement boundary conditions, and the actual material constitutive relation. Moreover, we have implemented the related finite element formulation in a computational probabilistic mechanics framework. To numerically solve mixed variational problem, we developed an operator splitting or staggered algorithm that consists of the finite element (FE) step and the Bayesian learning (BL) step as an analogue of the well-known the Expectation-Maximization (EM) algorithm. By solving the mixed probabilistic Galerkin variational problem, we demonstrated that the proposed method is able to inversely predict continuum deformation mappings with strong discontinuity or fracture without knowing the external load conditions. The proposed method provides a robust machine intelligent solution for the long-sought-after inverse problem solution, which has been a major challenge in structure failure forensic pattern analysis in past several decades. The proposed method may become a promising artificial intelligence-based inverse method for solving general partial differential equations.

cs.CV

Artificial Neural Networks for Predicting Mechanical Properties of Crystalline Polyamide12 via Molecular Dynamics Simulations

Predicting material properties of 3D printed polymer products is a challenge in additive manufacturing due to the highly localized and complex manufacturing process. The microstructure of such products is fundamentally different from the ones obtained by using conventional manufacturing methods, which makes the task even more difficult. As a first step of a systematic multiscale approach, in this work, we have developed an artificial neural network (ANN) to predict the mechanical properties of the crystalline form of Polyamide12 (PA12) based on data collected from molecular dynamics (MD) simulations. Using the machine learning approach, we are able to predict the stress-strain relations of PA12 once the macroscale deformation gradient is provided as an input to the ANN. We have shown that this is an efficient and accurate approach, which can provide a three-dimensional molecular-level anisotropic stress-strain relation of PA12 for any macroscale mechanics model, such as finite element modeling at arbitrary quadrature points. This work lays the foundation for a multiscale finite element method for simulating semicrystalline polymers, which will be published as a separate study.

cond-mat.soft

Highly stable electronic properties of rippled antimonene under compressive deformation

Antimonene has attracted much attention for its high carrier mobility and suitable band gap for electronic, optoelectronic, and even spintronic devices. To tailor its properties for such applications, strain engineering may be adopted. However, such 2D crystals may prefer to exist in the rippled form due to the instability of long-range orders, and rippling has been shown to have a contrasting, significant impact on the electronic properties of various 2D materials, which complicates the tuning process. Hence, the effects of rippling on the electronic properties of antimonene under strain are herein investigated by comparing antimonene in its rippled and flat forms. DFT calculations are performed to compute the structural and electronic parameters, where uniaxial compression of up to 7.5% is applied along the armchair and zigzag directions to study the anisotropic behavior of the material. Highly stable properties such as the work function and band gap are obtained for the rippled structures, where they are fully relaxed, regardless of the compression level, and these properties do not deviate much from those of the pristine structure under no strain. In contrast, various changes are observed in their flat counterparts. The mechanisms behind the different results are thoroughly explained by analyses of the density of states and structure geometry. The out-of-plane dipole moments of the rippled structures are also presented to give further insights into potential applications of rippled antimonene in sensors, actuators, triboelectric nanogenerators, etc. This work presents extensive data and thorough analysis on the effect of rippling on antimonene. The identification of optimal ripple amplitudes for which the electronic properties of the pristine condition can be recovered will be highly significant in guiding the rational design and architecture of antimonene-based devices.

cond-mat.mtrl-sci

On Nonlocal Cohesive Continuum Mechanics and Cohesive Peridynamic Modeling (CPDM) of Inelastic Fracture

In this work, we developed a bond-based cohesive peridynamics model (CPDM) and apply it to simulate inelastic fracture by using the meso-scale Xu-Needleman cohesive potential . By doing so, we have successfully developed a bond-based cohesive continuum mechanics model with intrinsic stress/strain measures as well as consistent and built-in macro-scale constitutive relations. The main novelties of this work are: (1) We have shown that the cohesive stress of the proposed nonlocal cohesive continuum mechanics model is exactly the same as the nonlocal peridynamic stress; (2) For the first time, we have applied an irreversible built-in cohesive stress-strain relation in a bond-based cohesive peridynamics to model inelastic material behaviors without prescribing phenomenological plasticity stress-strain relations; (3) The cohesive bond force possesses both axial and tangential components, and they contribute a nonlinear constitutive relation with variable Poisson's ratios; (4) The bond-based cohesive constitutive model is consistent with the cohesive fracture criterion, and (5) We have shown that the proposed method is able to model inelastic fracture and simulate ductile fracture of small scale yielding in the nonlocal cohesive continua. Several numerical examples have been presented to be compared with the finite element based continuum cohesive zone model, which shows that the proposed approach is a simple, efficient and effective method to model inelastic fracture in the nonlocal cohesive media.

cond-mat.mtrl-sci

Peridynamic stress is the static first Piola-Kirchhoff Virial stress

The peridynamic stress formula proposed by Lehoucq and Silling [1, 2] is cumbersome to be implemented in numerical computations. Here, we show that the peridynamic stress tensor has the exact mathematical expression as that of the first Piola-Kirchhoff static Virial stress originated from Irving-Kirkwood-Noll formalism [3, 4] through the Hardy-Murdoch procedure [5, 6], which offers a simple and clear expression for numerical calculations of peridynamic stress. Several numerical verifications have been carried out to validate the accuracy of proposed peridynamic stress formula in predicting the stress states in the vicinity of the crack tip and other sources of stress concentration. The peridynamic stress is evaluated within the bond-based peridynamics with prototype microelastic brittle (PMB) material model. It is found that the PMB material model may exhibit nonlinear constitutive behaviors at large deformations. The stress fields calculated through the proposed peridynamic stress formula show good agreements with finite element analysis results, analytical solutions, and experimental data, demonstrating the promising potential of derived peridynamic stress formula in simulating the stress states of problems with discontinuities, especially in the bond-based peridynamics.

physics.class-ph

Eighty Years of the Finite Element Method: Birth, Evolution, and Future

This year marks the eightieth anniversary of the invention of the finite element method (FEM). FEM has become the computational workhorse for engineering design analysis and scientific modeling of a wide range of physical processes, including material and structural mechanics, fluid flow and heat conduction, various biological processes for medical diagnosis and surgery planning, electromagnetics and semi-conductor circuit and chip design and analysis, additive manufacturing, i.e. virtually every conceivable problem that can be described by partial differential equations (PDEs). FEM has fundamentally revolutionized the way we do scientific modeling and engineering design, ranging from automobiles, aircraft, marine structures, bridges, highways, and high-rise buildings. Associated with the development of finite element methods has been the concurrent development of an engineering science discipline called computational mechanics, or computational science and engineering. In this paper, we present a historical perspective on the developments of finite element methods mainly focusing on its applications and related developments in solid and structural mechanics, with limited discussions to other fields in which it has made significant impact, such as fluid mechanics, heat transfer, and fluid-structure interaction. To have a complete storyline, we divide the development of the finite element method into four time periods: I. (1941-1965) Early years of FEM; II. (1966-1991) Golden age of FEM; III. (1992-2017) Large scale, industrial applications of FEM and development of material modeling, and IV (2018-) the state-of-the-art FEM technology for the current and future eras of FEM research. Note that this paper may not strictly follow the chronological order of FEM developments, because often time these developments were interwoven across different time periods.

math.NA

Peridynamic stress is a weighted static Virial stress

The peridynamic stress tensor proposed by Lehoucq and Silling (2008) is cumbersome to implement in numerical computations. In this note, we show that the peridynamic stress tensor has the mathematical expression of a weighted static Virial stress derived by Irving and Kirkwood (1950), which offers a simple and clear expression for numerical calculations of peridynamic stress tensor.

physics.class-ph

An Artificial-intelligence/Statistics Solution to Quantify Material Distortion for Thermal Compensation in Additive Manufacturing

In this paper, we introduce a probabilistic statistics solution or artificial intelligence (AI) approach to identify and quantify permanent (non-zero strain) continuum/material deformation only based on the scanned material data in the spatial configuration and the shape of the initial design configuration or the material configuration. The challenge of this problem is that we only know the scanned material data in the spatial configuration and the shape of the design configuration of three-dimensional (3D) printed products, whereas for a specific scanned material point we do not know its corresponding material coordinates in the initial or designed referential configuration, provided that we do not know the detailed information on actual physical deformation process. Different from physics-based modeling, the method developed here is a data-driven artificial intelligence method, which solves the problem with incomplete deformation data or with missing information of actual physical deformation process. We coined the method is an AI-based material deformation finding algorithm. This method has practical significance and important applications in finding and designing thermal compensation configuration of a 3D printed product in additive manufacturing, which is at the heart of the cutting edge 3D printing technology. In this paper, we demonstrate that the proposed AI continuum/material deformation finding approach can accurately find permanent thermal deformation configuration for a complex 3D printed structure component, and hence to identify the thermal compensation design configuration in order to minimizing the impact of temperature fluctuations on 3D printed structure components that are sensitive to changes of temperature.

cs.CE

Coupling Finite Element Method with Large Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) for Hierarchical Multiscale Simulations

In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform hierarchical multiscale simulations in highly scalable parallel computations. The algorithm was firstly verified by performing simulations of single crystal copper deformation, and a good agreement with the well-established method was confirmed. Then, we applied the multiscale method to simulate mechanical responses of a polymeric material composed of multi-million fine scale atoms inside the representative unit cells (r-cell) against uniaxial loading. It was observed that the method can successfully capture plastic deformation in the polymer at macroscale, and reproduces the double yield points typical in polymeric materials, strain localization and necking deformation after the second yield point. In addition, parallel scalability of the multiscale algorithm was examined up to around 100 thousand processors with 10 million particles, and an almost ideal strong scaling was achieved thanks to LAMMPS parallel architecture.

cond-mat.soft

A Concurrent Multiscale Micromorphic Molecular Dynamics. Part I. Theoretical Formulation

Based on a novel concept of multiplicative multiscale decomposition, we have derived a multiscale micromorphic molecular dynamics (MMMD)to extent the (Andersen)-Parrinello-Rahman molecular dynamics to mesoscale and macroscale. The multiscale micromorphic molecular dynamics is a con-current three-scale particle dynamics that couples a fine scale molecular dynamics, a mesoscale particle dynamics of micromorphic medium, and a coarse scale nonlocal particle dynamics of nonlinear continuum. By choosing proper statistical closure conditions, we have shown that the original Andersen-Parrinello-Rahman molecular dynamics can be rigorously formulated and justified from first principle, and it is a special case of the proposed multiscale micromorphic molecular dynamics. The discovered mutiscale structure and the corresponding multiscale dynamics reveal a seamless transition channel from atomistic scale to continuum scale and the intrinsic coupling relation among them, and it can be used to solve finite size nanoscale science and engineering problems with arbitrary boundary conditions.

physics.comp-ph