arXiv subjects

Tianbai Xiao

Publications and source records attributed to Tianbai Xiao.

At least 19 recordsLinked to original sources

arXiv2026

Physics-Guided Generative Surrogates for Parametric Rarefied Flows with Neural-Field Auto-Decoders: A Pipeline-Level Study of Flow Matching and Diffusion

We present a conditional latent generative framework for parametric rarefied flows that separates neural-field representation, latent transport, and frozen physics adaptation. Neural-field auto-decoders compress discrete-velocity cavity solutions and direct simulation Monte Carlo cylinder solutions into shared coordinate decoders. Train-only principal-component charts support conditional flow matching (FM) and diffusion without a deterministic condition-to-latent backbone, and structured low-rank adapters correct selected decoder outputs while the upstream pipeline remains frozen. On two steady benchmarks, the frozen pipelines interpolate out-of-sample conditions with cavity kinetic relative $L_1$ errors at the $10^{-5}$ level and cylinder per-field area-weighted RMSEs of 0.038 (density), 0.041 (temperature), and below 0.01 (velocities). For the cavity, physics adaptation reduces the matched-grid Bhatnagar--Gross--Krook diagnostic by 28.65% while preserving field accuracy; for the cylinder, the analytic wall map enforces no-penetration exactly and, jointly with the learned FM adapter, reduces the inlet violation to 0.277 and the global mass-balance ratio to 0.963 of the frozen values with negligible field-error change. A five-seed controlled comparison with deterministic condition-to-chart multilayer perceptrons shows that, although the generative pipelines do not surpass the compact MLP in point accuracy on these single-valued steady problems, the results validate sampling-based conditional transport on the shared representation as an effective steady surrogate, with a natural route to multivalued or stochastic solution families.

physics.flu-dyn↗

arXiv2026

Julia for CFD: A Critical Survey of Ecosystem, Performance, and Composability

Modern CFD increasingly places simulation inside workflows for design, inference, optimization, and data-driven modeling, creating pressure to connect physical models, numerical kernels, heterogeneous hardware, differentiation, and learning. Julia offers a distinctive approach: high-level scientific abstractions can be specialized for performance and composed within a common language and compiler ecosystem. This critical survey examines where that model benefits CFD software and where its limits remain. We review representative open-source projects and synthesize application-level evidence on performance, scalability, accelerator portability, automatic differentiation, and software composition. Published results demonstrate credible Julia-native CFD on large distributed CPU systems and multi-GPU platforms, as well as emerging differentiable workflows. Comparisons with C++ performance-portability frameworks, finite-element domain-specific languages, and JAX-based differentiable CFD show that these capabilities are not unique to Julia. Julia's distinction is their integration through shared types, dispatch, and specialization. The evidence is mixed: Julia has progressed beyond proof of concept in several CFD regimes, but still lacks the ecosystem breadth, industrial tooling, and deployment experience of established C/C++/Fortran environments. Its strongest current role is as a platform for developing and testing CFD architectures that connect simulation with downstream analysis.

cs.CE↗

arXiv2026

Physics informed wavelet Fourier representation for multiscale fluid dynamics

Multiscale fluid flows often contain localized flow structures, such as viscous shock layers, wet-dry fronts, steady viscous wakes, decaying vortical structures, and vortex-shedding patterns, whose accurate prediction requires the simultaneous preservation of global conservation trends and small-scale gradients. This study examines these flow-physics requirements through a physics-informed wavelet-Fourier (PIWF) representation for multiscale fluid dynamics. Instead of relying on a single monolithic neural approximator, the formulation separates two complementary components of the flow field within a physics-informed neural representation: long-range coherent modes through a Fourier-basis branch and localized steep-gradient or vortical features through a compactly supported wavelet branch. The outputs are fused with a residual multilayer perceptron using channel attention, and the governing equations, initial conditions, and boundary conditions are imposed directly through the physics-informed loss. The model is assessed on five canonical fluid-dynamics problems: Burgers' equation, the shallow water equations, Kovasznay flow, Taylor--Green vortex flow, and two-dimensional cylinder wake flow. The results show that PIWF improves the resolution of shock-like gradients, wet--dry interfaces, steady wake fields, decaying vortical structures, vorticity extrema, and broadband wake spectra relative to standard physics-informed neural networks and physics-informed Kolmogorov--Arnold networks. These findings indicate that a wavelet-Fourier physics-informed representation can provide a useful route for analyzing multiscale flow phenomena when high-fidelity interior reference data are limited or unavailable.

physics.flu-dyn↗

arXiv2026

TransportBench: A Comprehensive Benchmark for Non-Equilibrium Flow Transport

Scientific machine learning models, as versatile tools for numerical simulation and analysis, are increasingly transforming the landscape of fluid mechanics research. However, existing datasets and benchmarks are primarily limited to continuum fluids and provide limited support for non-equilibrium transport phenomena. To address this gap, we present TransportBench, a high-fidelity dataset and standardized benchmark for non-equilibrium flow transport, designed to reveal the strengths and limitations of neural network models across diverse flow regimes. Specifically, the dataset encompasses a broad physical spectrum, covering continuum and rarefied regimes, low-speed and hypersonic flows, inert and chemically reactive gases, and both translational and internal-energy non-equilibrium effects. Built upon this dataset, we systematically benchmark representative neural architectures using unified evaluation protocols to probe key challenges in learning non-equilibrium flows, including robustness to shock-dominated discontinuities and multi-scale effects, as well as generalization across geometry and physical parameters. Numerical results demonstrate that model performance exhibits a pronounced dependence upon the specific flow characteristics. No single architecture consistently performs best for all the tasks. Instead, different architectural inductive biases provide distinct advantages in capturing smooth flow fields, shock-induced discontinuities, and high-order non-equilibrium statistics. By jointly providing the non-equilibrium flow dataset and model benchmark, TransportBench offers a new testbed for the development, evaluation, and diagnosis of scientific machine learning methods for fluid transport beyond the Navier-Stokes hydrodynamics. The benchmark datasets and implementation codes are available under the MIT license.

physics.comp-ph↗

arXiv2026

Solving continuum and rarefied flows using differentiable programming

Accurate and efficient prediction of multi-scale flows remains a formidable challenge. Constructing theoretical models and numerical methods often involves the design and optimization of parameters. While gradient descent methods have been mainly manifested to shine in the wave of deep learning, composable automatic differentiation can advance scientific computing where the application of classical adjoint methods alone is infeasible or cumbersome. Differentiable programming provides a novel paradigm that unifies data structures and control flows and facilitates gradient-based optimization of parameters in a computer program. This paper addresses the notion and implementation of the first solution algorithm for multi-scale flow physics across continuum and rarefied regimes based on differentiable programming. The fully differentiable simulator provides a unified framework for the convergence of computational fluid dynamics and machine learning, i.e., scientific machine learning. Specifically, parameterized mechanical-neural flow models and numerical methods can be constructed for forward physical processes, while the parameters can be trained on the fly with the help of the gradients that are taken through the backward passes of the whole simulation program, a.k.a., end-to-end optimization. As a result, versatile data-driven modeling and simulation can be achieved for physics discovery, surrogate modeling, and simulation acceleration. The fundamentals and implementation of the solution algorithm are demonstrated in detail. Numerical experiments, including forward and inverse problems for hydrodynamic and kinetic equations, are presented to demonstrate the performance of the numerical method. The open-source codes to reproduce the numerical results are available under the MIT license.

physics.comp-ph↗

arXiv2025

An immersed boundary method for the discrete velocity model of the Boltzmann equation

Computational modeling and simulation of fluid-structure interactions constitute a fundamental cornerstone for advancing aerospace engineering endeavors. This paper addresses the notion and implementation of the immersed boundary method for the discrete velocity model of the Boltzmann equation. The method incorporates the Maxwell gas-surface interaction model into the construction of ghost-cell particle distribution functions, facilitating meticulous characterization of velocity slip and temperature jump effects within a Cartesian grid framework, which ultimately achieves accurate prediction of aerodynamic parameters. This study presents two principal advancements. First, an upwind-weighted compact interpolation strategy is developed in physical space, which ensures numerical stability and robustness for arbitrary geometries without relying on large stencils or normal-direction projections. Second, a cut-cell correction methodology is proposed in velocity space to address the degradation of quadrature accuracy caused by surface discontinuities. The resulting framework is equally applicable to both two- and three-dimensional problems without requiring any dimension-specific modifications. Rigorous analysis is provided to prove that the approach maintains second-order accuracy across both physical and velocity space, while ensuring robust numerical stability. Comprehensive numerical experiments demonstrate that the solution algorithm achieves the designed accuracy and delivers precise predictions comparable to body-conformal solvers, while retaining the simplicity, flexibility, and scalability of the Cartesian grid method. The proposed approach provides a unified and physically consistent immersed boundary framework for simulating dynamic interactions between non-equilibrium flows and structural components across a wide range of flow regimes.

physics.comp-ph↗

arXiv2025

An efficient solution algorithm for force-driven continuum and rarefied flows

Gaseous flows under an external force are intrinsically defined by their multi-scale nature due to the large variation of densities along the forcing direction. Devising a numerical method capable of accurately and efficiently solving force-driven cross-scale flow dynamics, encompassing both continuum and rarefied regimes, continues to pose a formidable and enduring challenge. In this work, a novel solution algorithm for multi-scale and non-equilibrium flow transport under an external force is developed based on the Boltzmann-BGK equation. The core innovation lies in the fusion of the Hermite spectral method (employed to characterize non-equilibrium particle distributions) with a multi-scale evolution model (sourced from the unified gas-kinetic scheme), achieving a seamless connection between computational methods and physical models. To accommodate the properties of the spectral-collocation method, a series of collocation points and weights are adapted based on the Gauss-Hermite quadrature. As a result, the computational efficiency of the solution algorithm is significantly improved (up to 50 times) while maintaining comparable accuracy as the classical discrete velocity method. It is demonstrated that the solution algorithm effectively preserves the key structural features of gas-dynamic systems subjected to an external force, e.g., the well-balanced property. Extensive numerical experiments have been performed to verify the accuracy and efficiency of the proposed method, including the one-dimensional hydrostatic equilibrium problem, the Sod shock tube, the Fourier flow, the Poiseuille flow, and the Rayleigh-Taylor instability problem. The proposed methodology can provide substantive theoretical insights into a wide range of engineering challenges involving force-driven multi-scale flows.

physics.comp-ph↗

arXiv2025

A Navier-Stokes-Peridynamics hybrid algorithm for the coupling of compressible flows and fracturing materials

Modeling and simulation of fluid-structure interactions are crucial to the success of aerospace engineering. This work addresses a novel hybrid algorithm that models the close coupling between compressible flows and deformable materials using a mesoscopic approach. Specifically, the high-speed flows are described by the gas-kinetic scheme, which is a robust Navier-Stokes alternative solver built on the molecular kinetic theory. The deformation, damage, and fracture of materials are depicted using the bond-based peridynamics, which serves as coarse-grained molecular dynamics to construct non-local extensions of classical continuum mechanics. The evolution of fluids and materials are closely coupled using the ghost-cell immersed boundary method. Within each time step, the solutions of flow and solid fields are updated simultaneously, and physics-driven boundary conditions are exchanged for each other via ghost cells. Extensive numerical experiments, including crack propagation in a pre-cracked plate, subsonic flow around the NACA0012 airfoil, supersonic flow around the circular cylinder, and shock wave impacting on the elastic panel, are performed to validate the algorithm. The simulation results demonstrate the unique advantages of current hybrid algorithm in solving fracture propagation induced by high-speed flows.

physics.comp-ph↗

arXiv2024

An Efficient Explicit-Implicit Adaptive Method for Peridynamic Modelling of Quasi-Static Fracture Formation and Evolution

Understanding the quasi-static fracture formation and evolution is essential for assessing the mechanical properties and structural load-bearing capacity of materials. Peridynamics (PD) provides an effective computational method to depict fracture mechanics. The explicit adaptive dynamic relaxation (ADR) method and the implicit methods are two mainstream PD approaches to simulate evolution of quasi-static fractures. However, no comprehensive and quantitative studies have been reported to compare their accuracy and efficiency. In this work, we first develop an implicit method for bond-based peridynamics (BBPD) based on the full nonlinear equilibrium equation and the degenerate form of the bond failure function, where the Jacobian matrices are derived using the Newton-Raphson (NR) scheme. Subsequently, we analyze the solvability of the implicit BBPD scheme. Second, a consistent and comprehensive comparison of accuracy and efficiency of the explicit ADR and implicit methods is conducted, which reveals computational efficiency of the implicit methods and their limitations in accurately describing crack formation. Finally, by utilizing the unique advantage of both methods, we develop an adaptive explicit-implicit method and propose a switching criterion to deploy appropriate scheme accordingly. Four typical quasi-static problems are employed as the numerical experiments, which show the acceleration ratios of the current method range from 6.4 to 141.7 when compared to the explicit ADR. Therefore, the explicit-implicit adaptive method provides a powerful method to simulate quasi-static fracture formation and evolution.

math.NA↗

arXiv2024

Structure-Preserving Operator Learning: Modeling the Collision Operator of Kinetic Equations

This work explores the application of deep operator learning principles to a problem in statistical physics. Specifically, we consider the linear kinetic equation, consisting of a differential advection operator and an integral collision operator, which is a powerful yet expensive mathematical model for interacting particle systems with ample applications, e.g., in radiation transport. We investigate the capabilities of the Deep Operator network (DeepONet) approach to modelling the high dimensional collision operator of the linear kinetic equation. This integral operator has crucial analytical structures that a surrogate model, e.g., a DeepONet, needs to preserve to enable meaningful physical simulation. We propose several DeepONet modifications to encapsulate essential structural properties of this integral operator in a DeepONet model. To be precise, we adapt the architecture of the trunk-net so the DeepONet has the same collision invariants as the theoretical kinetic collision operator, thus preserving conserved quantities, e.g., mass, of the modeled many-particle system. Further, we propose an entropy-inspired data-sampling method tailored to train the modified DeepONet surrogates without requiring an excessive expensive simulation-based data generation.

math.NA↗

arXiv2022

RelaxNet: A structure-preserving neural network to approximate the Boltzmann collision operator

This paper addresses a neural network-based surrogate model that provides a structure-preserving approximation for the fivefold collision integral. The notion originates from the similarity in structure between the BGK-type relaxation model and residual neural network (ResNet) when a particle distribution function is treated as the input to the neural network function. We extend the ResNet architecture and construct what we call the relaxation neural network (RelaxNet). Specifically, two feed-forward neural networks with physics-informed connections and activations are introduced as building blocks in RelaxNet, which provide bounded and physically realizable approximations of the equilibrium distribution and velocity-dependent relaxation time respectively. The evaluation of the collision term is significantly accelerated since the convolution in the fivefold integral is replaced by tensor multiplication in the neural network. We fuse the mechanical advection operator and the RelaxNet-based collision operator into a unified model named the universal Boltzmann equation (UBE). We prove that UBE preserves the key structural properties in a many-particle system, i.e., positivity, conservation, invariance, and H-theorem. These properties promise that RelaxNet is superior to strategies that naively approximate the right-hand side of the Boltzmann equation using a machine learning model. The construction of the RelaxNet-based UBE and its solution algorithm are presented in detail. Several numerical experiments are investigated. The capability of the current approach for simulating non-equilibrium flow physics is validated through excellent in- and out-of-distribution performance.

physics.comp-ph↗

arXiv2022

KiT-RT: An extendable framework for radiative transfer and therapy

In this paper we present KiT-RT (Kinetic Transport Solver for Radiation Therapy), an open-source C++ based framework for solving kinetic equations in radiation therapy applications. The aim of this code framework is to provide a collection of classical deterministic solvers for unstructured meshes that allow for easy extendability. Therefore, KiT-RT is a convenient base to test new numerical methods in various applications and compare them against conventional solvers. The implementation includes spherical-harmonics, minimal entropy, neural minimal entropy and discrete ordinates methods. Solution characteristics and efficiency are presented through several test cases ranging from radiation transport to electron radiation therapy. Due to the variety of included numerical methods and easy extendability, the presented open source code is attractive for both developers, who want a basis to build their own numerical solvers and users or application engineers, who want to gain experimental insights without directly interfering with the codebase.

physics.med-ph↗

arXiv2022

Predicting continuum breakdown with deep neural networks

The multi-scale nature of gaseous flows poses tremendous difficulties for theoretical and numerical analysis. The Boltzmann equation, while possessing a wider applicability than hydrodynamic equations, requires significantly more computational resources due to the increased degrees of freedom in the model. The success of a hybrid fluid-kinetic flow solver for the study of multi-scale flows relies on accurate prediction of flow regimes. In this paper, we draw on binary classification in machine learning and propose the first neural network classifier to detect near-equilibrium and non-equilibrium flow regimes based on local flow conditions. Compared with classical semi-empirical criteria of continuum breakdown, the current method provides a data-driven alternative where the parameterized implicit function is trained by solutions of the Boltzmann equation. The ground-truth labels are derived rigorously from the deviation of particle distribution functions and the approximations based on the Chapman-Enskog ansatz. Therefore, no tunable parameter is needed in the criterion. Following the entropy closure of the Boltzmann moment system, a data generation strategy is developed to produce training and test sets. Numerical analysis shows its superiority over simulation-based samplings. A hybrid Boltzmann-Navier-Stokes flow solver is built correspondingly with adaptive partition of local flow regimes. Numerical experiments including one-dimensional Riemann problem, shear flow layer and hypersonic flow around circular cylinder are presented to validate the current scheme for simulating cross-scale and non-equilibrium flow physics. The quantitative comparison with a semi-empirical criterion and benchmark results demonstrates the capability of the current neural classifier to accurately predict continuum breakdown.

physics.flu-dyn↗

arXiv2022

Neural network-based, structure-preserving entropy closures for the Boltzmann moment system

This work presents neural network based minimal entropy closures for the moment system of the Boltzmann equation, that preserve the inherent structure of the system of partial differential equations, such as entropy dissipation and hyperbolicity. The described method embeds convexity of the moment to entropy map in the neural network approximation to preserve the structure of the minimal entropy closure. Two techniques are used to implement the methods. The first approach approximates the map between moments and the minimal entropy of the moment system and is convex by design. The second approach approximates the map between moments and Lagrange multipliers of the dual of the minimal entropy optimization problem, which present the gradients of the entropy with respect to the moments, and is enforced to be monotonic by introduction of a penalty function. We derive an error bound for the generalization gap of convex neural networks which are trained in Sobolev norm and use the results to construct data sampling methods for neural network training. Numerical experiments are conducted, which show that neural network-based entropy closures provide a significant speedup for kinetic solvers while maintaining a sufficient level of accuracy. The code for the described implementations can be found in the Github repositories.

math.NA↗

arXiv2021

A flux reconstruction stochastic Galerkin scheme for hyperbolic conservation laws

The study of uncertainty propagation poses a great challenge to design numerical solvers with high fidelity. Based on the stochastic Galerkin formulation, this paper addresses the idea and implementation of the first flux reconstruction scheme for hyperbolic conservation laws with random inputs. Unlike the finite volume method, the treatments in physical and random space are consistent, e.g., the modal representation of solutions based on an orthogonal polynomial basis and the nodal representation based on solution collocation points. Therefore, the numerical behaviors of the scheme in the phase space can be designed and understood uniformly. A family of filters is extended to multi-dimensional cases to mitigate the well-known Gibbs phenomenon arising from discontinuities in both physical and random space. The filter function is switched on and off by the dynamic detection of discontinuous solutions, and a slope limiter is employed to preserve the positivity of physically realizable solutions. As a result, the proposed method is able to capture stochastic cross-scale flow evolution where resolved and unresolved regions coexist. Numerical experiments including wave propagation, Burgers' shock, one-dimensional Riemann problem, and two-dimensional shock-vortex interaction problem are presented to validate the scheme. The order of convergence of the current scheme is identified. The capability of the scheme for simulating smooth and discontinuous stochastic flow dynamics is demonstrated. The open-source codes to reproduce the numerical results are available under the MIT license.

physics.comp-ph↗

arXiv2021

A structure-preserving surrogate model for the closure of the moment system of the Boltzmann equation using convex deep neural networks

Direct simulation of physical processes on a kinetic level is prohibitively expensive in aerospace applications due to the extremely high dimension of the solution spaces. In this paper, we consider the moment system of the Boltzmann equation, which projects the kinetic physics onto the hydrodynamic scale. The unclosed moment system can be solved in conjunction with the entropy closure strategy. Using an entropy closure provides structural benefits to the physical system of partial differential equations. Usually computing such closure of the system spends the majority of the total computational cost, since one needs to solve an ill-conditioned constrained optimization problem. Therefore, we build a neural network surrogate model to close the moment system, which preserves the structural properties of the system by design, but reduces the computational cost significantly. Numerical experiments are conducted to illustrate the performance of the current method in comparison to the traditional closure.

math.NA↗

arXiv2021

A flux reconstruction kinetic scheme for the Boltzmann equation

It is challenging to solve the Boltzmann equation accurately due to the extremely high dimensionality and nonlinearity. This paper addresses the idea and implementation of the first flux reconstruction method for high-order Boltzmann solutions. Based on the Lagrange interpolation and reconstruction, the kinetic upwind flux functions are solved simultaneously within physical and particle velocity space. The fast spectral method is incorporated to solve the full Boltzmann collision integral with a general collision kernel. The explicit singly diagonally implicit Runge-Kutta (ESDIRK) method is employed as time integrator and the stiffness of the collision term is smoothly overcome. Besides, we ensure the shock capturing property by introducing a self-adaptive artificial dissipation, which is derived naturally from the effective cell Knudsen number at the kinetic scale. As a result, the current flux reconstruction kinetic scheme can be universally applied in all flow regimes. Numerical experiments including wave propagation, normal shock structure, one-dimensional Riemann problem, Couette flow and lid-driven cavity will be presented to validate the scheme. The order of convergence of the current scheme is clearly identified. The capability for simulating cross-scale and non-equilibrium flow dynamics is demonstrated.

physics.comp-ph↗

arXiv2020

Using neural networks to accelerate the solution of the Boltzmann equation

One of the biggest challenges for simulating the Boltzmann equation is the evaluation of fivefold collision integral. Given the recent successes of deep learning and the availability of efficient tools, it is an obvious idea to try to substitute the evaluation of the collision operator by the evaluation of a neural network. However, it is unlcear whether this preserves key properties of the Boltzmann equation, such as conservation, invariances, the H-theorem, and fluid-dynamic limits. In this paper, we present an approach that guarantees the conservation properties and the correct fluid dynamic limit at leading order. The concept originates from a recently developed scientific machine learning strategy which has been named "universal differential equations". It proposes a hybridization that fuses the deep physical insights from classical Boltzmann modeling and the desirable computational efficiency from neural network surrogates. The construction of the method and the training strategy are demonstrated in detail. We conduct an asymptotic analysis and illustrate its multi-scale applicability. The numerical algorithm for solving the neural network-enhanced Boltzmann equation is presented as well. Several numerical test cases are investigated. The results of numerical experiments show that the time-series modeling strategy enjoys the training efficiency on this supervised learning task.

physics.comp-ph↗