Searcharxiv⌕ Search

arXiv subjects

Zhi X. Chen

Publications and source records attributed to Zhi X. Chen.

At least 19 recordsLinked to original sources

Physics Transformer: Tailoring Transformer for General PDE Prediction

Transformer architectures have attracted increasing attention for solving partial differential equations (PDEs), owing to their flexibility in handling irregular discretizations and their ability to capture long-range physical dependencies. However, unlike discrete language tokens or fixed-resolution image patches, observed physical fields are finite samples of underlying infinite-dimensional functions. Consequently, effectively applying Transformers to PDEs requires a tokenizer that respects the functional nature of physical fields and constructs physically expressive tokens from arbitrary discretizations.To this end, we propose \methodname{Physics Transformer}, a function-projection-based Transformer architecture for physical field prediction. Physics Transformer treats a physical field as a continuous function and partitions its discretization into locality-preserving spatial patches. Within each patch, it dynamically learns a set of adaptive local basis functions and projects the sampled field onto these bases to obtain compact physics tokens. The resulting tokens capture diverse latent physical states while preserving fine-scale spatial structures, enabling efficient global interaction through factorized attention across space and physical states. The projected representation further supports efficient decoding at arbitrary query locations. Extensive experiments on diverse benchmarks, ranging from two-dimensional PDE dynamics to industrial-scale three-dimensional CFD simulations, demonstrate that Physics Transformer accurately captures fine-grained physical structures and achieves state-of-the-art predictive performance. These results establish function projection as a practical and effective foundation for designing Transformer architectures for PDE solving.

cs.LG↗

Thermodynamics-Informed Input Reparameterization for Neural Prediction of Real-Fluid Thermodynamic Properties in Supercritical Combustion

Real-fluid thermodynamic property evaluation is a major computational cost in supercritical combustion simulations. In the enthalpy-based pressure-correction formulation, the closure evaluates temperature T, density $ρ$, and compressibility coefficient $ψ$ from the solver state (h,p,Y) through enthalpy-temperature inversion and repeated real-fluid equation-of-state evaluations. Neural-network surrogates offer fixed-cost inference, but direct mapping from (h,p,Y) to $(T,ρ,ψ)$ must capture the enthalpy-temperature relation and non-ideal equation-of-state response, resulting in a complex regression problem. This work introduces a thermodynamics-informed input reparameterization strategy, termed target-aligned input reparameterization (TAIR). TAIR replaces the raw enthalpy coordinate of each property network with a target-matched thermodynamic coordinate: the temperature network uses a temperature estimate obtained by inverting a constant-$c_p$ ideal-gas mixture enthalpy approximation, whereas the density and compressibility networks use an ideal-gas density estimate. These algebraic transformations use only solver-available variables and species constants, guiding the networks to learn real-fluid departures from ideal-gas baselines rather than reconstructing the full closure from raw enthalpy. The method is assessed using supercritical methane-oxygen counterflow flame data against a raw-input baseline and target-inconsistent cross-reparameterization controls. TAIR reduces held-out RMSE by factors of about 1.5, 2.0, and 7.5 for T, $ρ$, and $ψ$, respectively. For an unseen strain-rate flame within the augmented thermodynamic envelope, the corresponding factors are 3.6, 14.5, and 6.0. The target-inconsistent controls perform worse, indicating that the gains arise from thermodynamically matched input design rather than generic preprocessing.

cs.LG↗

A Case-Bundle Operating Model for Coding Agents in OpenFOAM-Based CFD

General-purpose coding agents can set up computational fluid dynamics (CFD) cases, execute solvers, and manage remote jobs. Reviewable and reusable work additionally depends on persistent engineering context and evidence. We present a case-bundle operating model with two modes. Build supports agent-assisted case development under engineering review. Replay applies a reviewed case to new variants. We used this model in an OpenFOAM-7 interFoam study for screening injector designs. GPT-5.5 in Codex helped develop a case bundle containing the simulation configuration, geometry-processing and meshing procedures, remote-execution scripts, post-processing code, and review records. The bundle was replayed to execute and post-process 140 Stereolithography (STL) geometry variants on a remote high-performance computing system. A separate replay exercise used the Pi coding agent as the runtime with four different LLM backends. All four runs succeeded and produced verified results. Tool use and token consumption varied across runs. The results show how reviewed case bundles can support bounded, reusable automation with distinct roles for routine execution and engineering judgment.

cs.SE↗

NPSolver: Neural Poisson Solver with Iterative Physics Supervision

Efficiently solving Poisson equations on complex, irregular domains remains a fundamental challenge in scientific computing, as classical iterative solvers often suffer from prohibitive runtime due to ill-conditioned systems. While neural operators offer a fast alternative, they typically rely on large-scale labeled datasets or struggle with unstable training dynamics when using physics-informed residual losses. We propose \textsc{NPSolver}, a neural Poisson solver trained without solution labels via iterative physics supervision. Instead of relying on fully converged numerical solutions or raw PDE residuals, \textsc{NPSolver} utilizes a small number of preconditioned conjugate gradient (PCG) steps to refine its own predictions, providing a more stable and well-scaled training signal. Theoretical analysis confirms that this iterative supervision serves as a well-conditioned error proxy and that a stop-gradient design is essential for optimization stability. To better capture boundary-driven features under mixed boundary conditions, we further introduce the Boundary-Aware Transolver (\textsc{BA-Transolver}) architecture that explicitly separates interior and boundary tokenization. Extensive evaluations on 2D and 3D irregular geometries demonstrate that \textsc{NPSolver} outperforms both physics-informed and data-driven baselines. Furthermore, a downstream thermal control task highlights the model's capability for conducting efficient and reliable gradient-based boundary control. We will release our codes and data at https://github.com/intell-sci-comput/NPSolver.

cs.LG↗

A unified foundational framework for knowledge injection and evaluation of Large Language Models in Combustion Science

To advance foundation Large Language Models (LLMs) for combustion science, this study presents the first end-to-end framework for developing domain-specialized models for the combustion community. The framework comprises an AI-ready multimodal knowledge base at the 3.5 billion-token scale, extracted from over 200,000 peer-reviewed articles, 8,000 theses and dissertations, and approximately 400,000 lines of combustion CFD code; a rigorous and largely automated evaluation benchmark (CombustionQA, 436 questions across eight subfields); and a three-stage knowledge-injection pathway that progresses from lightweight retrieval-augmented generation (RAG) to knowledge-graph-enhanced retrieval and continued pretraining. We first quantitatively validate Stage 1 (naive RAG) and find a hard ceiling: standard RAG accuracy peaks at 60%, far surpassing zero-shot performance (23%) yet well below the theoretical upper bound (87%). We further demonstrate that this stage's performance is severely constrained by context contamination. Consequently, building a domain foundation model requires structured knowledge graphs and continued pretraining (Stages 2 and 3).

cs.CL↗

Full-Stack Domain Enhancement for Combustion LLMs: Construction and Optimization

Large language models (LLMs) in the direction of task adaptation and capability enhancement for professional fields demonstrate significant application potential. Nevertheless, for complex physical systems such as combustion science, general-purpose LLMs often generate severe hallucinations due to insufficient domain knowledge and the inability to adhere to physical conservation laws. To address this issue, we propose the first full-stack domain-enhanced LLM workflow tailored for the field of combustion science, which integrates automated domain corpus construction, incremental pre-training, instruction fine-tuning, and verifiable reward-based reinforcement learning. This workflow ensures that the model truly internalizes physical laws rather than merely learning textual statistical patterns. We also release FlameBench, a standardized evaluation benchmark specifically designed for complex reasoning tasks in combustion science. Experimental results demonstrate that the model developed in this work significantly outperforms state-of-the-art general-purpose closed-source models and traditional retrieval-augmented generation methods on combustion science reasoning tasks. This work lays a solid technical and resource foundation for the subsequent development of domain-specific scientific research agents with reliable scientific reasoning capabilities.

cs.CL↗

A Preliminary Assessment of Coding Agents for CFD Workflows

We investigate the use of tool-using coding agents to automate end-to-end workflows in the open-source CFD package OpenFOAM. Building on general-purpose coding agent interfaces, we introduce a lightweight configuration that guides an agent toward tutorial reuse and log-driven repair to improve case setup and execution. We evaluate this approach on the FoamBench-Advanced benchmark, covering both tutorial-derivative and planar 2D obstacle-flow tasks. For tutorial-derivative cases, prompt guidance dramatically increases execution completion rates and reduces unnecessary tool calls. For obstacle-flow cases, stronger language models such as GPT-5.2 markedly improve mesh generation and overall task completion compared to earlier models. Our findings show that coding agents can correctly execute a range of CFD simulations with minimal configuration and that model capability significantly influences performance on tasks requiring geometry and mesh creation. These results suggest that coding agents have practical utility for automating portions of CFD workflows while highlighting areas that require further investigation.

physics.flu-dyn↗

Benchmarking neural surrogates on realistic spatiotemporal multiphysics flows

Predicting multiphysics dynamics is computationally expensive and challenging due to the severe coupling of multi-scale, heterogeneous physical processes. While neural surrogates promise a paradigm shift, the field currently suffers from an "illusion of mastery", as repeatedly emphasized in top-tier commentaries: existing evaluations overly rely on simplified, low-dimensional proxies, which fail to expose the models' inherent fragility in realistic regimes. To bridge this critical gap, we present REALM (REalistic AI Learning for Multiphysics), a rigorous benchmarking framework designed to test neural surrogates on challenging, application-driven reactive flows. REALM features 11 high-fidelity datasets spanning from canonical multiphysics problems to complex propulsion and fire safety scenarios, alongside a standardized end-to-end training and evaluation protocol that incorporates multiphysics-aware preprocessing and a robust rollout strategy. Using this framework, we systematically benchmark over a dozen representative surrogate model families, including spectral operators, convolutional models, Transformers, pointwise operators, and graph/mesh networks, and identify three robust trends: (i) a scaling barrier governed jointly by dimensionality, stiffness, and mesh irregularity, leading to rapidly growing rollout errors; (ii) performance primarily controlled by architectural inductive biases rather than parameter count; and (iii) a persistent gap between nominal accuracy metrics and physically trustworthy behavior, where models with high correlations still miss key transient structures and integral quantities. Taken together, REALM exposes the limits of current neural surrogates on realistic multiphysics flows and offers a rigorous testbed to drive the development of next-generation physics-aware architectures.

cs.LG↗

Towards LLM-enabled autonomous combustion research: A literature-aware agent for self-corrective modeling workflows

The rapid evolution of large language models (LLMs) is transforming artificial intelligence into autonomous research partners, yet a critical gap persists in complex scientific domains such as combustion modeling. Here, practical AI assistance requires the seamless integration of domain literature knowledge with robust execution capabilities for expertise-intensive tools such as computational fluid dynamics (CFD) codes. To bridge this gap, we introduce FlamePilot, an LLM agent designed to empower combustion modeling research through automated and self-corrective CFD workflows. FlamePilot differentiates itself through an architecture that leverages atomic tools to ensure the robust setup and execution of complex simulations in both OpenFOAM and extended frameworks such as DeepFlame. The system is also capable of learning from scientific articles, extracting key information to guide the simulation from initial setup to optimized results. Validation on a public benchmark shows FlamePilot achieved a perfect 1.0 executability score and a 0.438 success rate, surpassing the prior best reported agent scores of 0.625 and 0.250, respectively. Furthermore, a detailed case study on Moderate or Intense Low-oxygen Dilution (MILD) combustion simulation demonstrates its efficacy as a collaborative research copilot, where FlamePilot autonomously translated a research paper into a configured simulation, conducted the simulation, post-processed the results, proposed evidence-based refinements, and managed a multi-step parameter study to convergence under minimal human intervention. By adopting a transparent and interpretable paradigm, FlamePilot establishes a foundational framework for AI-empowered combustion modeling, fostering a collaborative partnership where the agent manages workflow orchestration, freeing the researcher for high-level analysis.

cs.LG↗

Bohrium + SciMaster: Building the Infrastructure and Ecosystem for Agentic Science at Scale

AI agents are emerging as a practical way to run multi-step scientific workflows that interleave reasoning with tool use and verification, pointing to a shift from isolated AI-assisted steps toward \emph{agentic science at scale}. This shift is increasingly feasible, as scientific tools and models can be invoked through stable interfaces and verified with recorded execution traces, and increasingly necessary, as AI accelerates scientific output and stresses the peer-review and publication pipeline, raising the bar for traceability and credible evaluation. However, scaling agentic science remains difficult: workflows are hard to observe and reproduce; many tools and laboratory systems are not agent-ready; execution is hard to trace and govern; and prototype AI Scientist systems are often bespoke, limiting reuse and systematic improvement from real workflow signals. We argue that scaling agentic science requires an infrastructure-and-ecosystem approach, instantiated in Bohrium+SciMaster. Bohrium acts as a managed, traceable hub for AI4S assets -- akin to a HuggingFace of AI for Science -- that turns diverse scientific data, software, compute, and laboratory systems into agent-ready capabilities. SciMaster orchestrates these capabilities into long-horizon scientific workflows, on which scientific agents can be composed and executed. Between infrastructure and orchestration, a \emph{scientific intelligence substrate} organizes reusable models, knowledge, and components into executable building blocks for workflow reasoning and action, enabling composition, auditability, and improvement through use. We demonstrate this stack with eleven representative master agents in real workflows, achieving orders-of-magnitude reductions in end-to-end scientific cycle time and generating execution-grounded signals from real workloads at multi-million scale.

cs.AI↗

Enhancing deep learning of ammonia/natural gas combustion kinetics via physics-aware data augmentation and scale separation

Accurate and efficient numerical simulation of ammonia combustion is critical for advancing ammonia-based energy systems, where turbulent flame dynamics and pollutant formation strongly affect practical applicability. However, such simulations are hindered by the need to solve high-dimensional stiff chemical ordinary differential equations (ODEs), which constitute the primary computational bottleneck. To address this challenge, this study explores Deep learning for solving Flame chemical kinetics with stiff ODEs (DFODE) in ammonia/natural gas combustion. Thermochemical training data are obtained from one-dimensional (1D) freely propagating premixed laminar flames, and a physics-aware augmentation strategy combining interpolation of neighboring states with constrained random perturbations is introduced to overcome sampling imbalance near steep flame-front gradients. In addition, transformation strategies for model target formulation were evaluated, and the prediction accuracy in low-temperature regimes was notably enhanced through scale separation for targets spanning multiple orders of magnitude. Validation in 1D laminar flames confirms the effectiveness of these refinements, while a posteriori evaluation in a two-dimensional (2D) propagating flame under homogeneous isotropic turbulence (HIT) demonstrates that the trained models generalize to unseen conditions. The DNN surrogates reproduce flame characteristics with high fidelity and deliver up to a 20x speedup in end-to-end CFD simulations. These results highlight the potential of deep learning-based chemical kinetics to accelerate ammonia/natural gas combustion modeling, supporting efficient and scalable high-fidelity simulations for emerging zero-carbon energy systems.

physics.flu-dyn↗

Deep Learning-Enabled Supercritical Flame Simulation at Detailed Chemistry and Real-Fluid Accuracy Towards Trillion-Cell Scale

For decades, supercritical flame simulations incorporating detailed chemistry and real-fluid transport have been limited to millions of cells, constraining the resolved spatial and temporal scales of the physical system. We optimize the supercritical flame simulation software DeepFlame -- which incorporates deep neural networks while retaining the real-fluid mechanical and chemical accuracy -- from three perspectives: parallel computing, computational efficiency, and I/O performance. Our highly optimized DeepFlame achieves supercritical liquid oxygen/methane (LOX/\ce{CH4}) turbulent combustion simulation of up to 618 and 154 billion cells with unprecedented time-to-solution, attaining 439/1186 and 187/316 PFlop/s (32.3\%/21.8\% and 37.4\%/31.8\% of the peak) in FP32/mixed-FP16 precision on Sunway (98,304 nodes) and Fugaku (73,728 nodes) supercomputers, respectively. This computational capability surpasses existing capacities by three orders of magnitude, enabling the first practical simulation of rocket engine combustion with >100 LOX/\ce{CH4} injectors. This breakthrough establishes high-fidelity supercritical flame modeling as a critical design tool for next-generation rocket propulsion and ultra-high energy density systems.

cs.DC↗

Large-eddy simulation of turbulent spray flames: Effects of scalar correlation and enthalpy reduction in flamelet modeling

Numerical modeling of turbulent spray combustion provides a promising tool for advanced engine design. In spray flames, the droplet evaporation not only reduces the ambient gas temperature, but also influences flame structure by generating substantial local fluctuations of the mixture fraction $\widetilde{Z}$ and progress variable $\widetilde{c}$. These two scalars, conventionally assumed independent in flamelet models, exhibit significant correlations arising from the coupling among evaporation, turbulent mixing and chemical reactions. This study proposes a six-dimensional flamelet-generated manifolds (FGM) method, considering the evaporation-induced specific enthalpy reduction and scalar correlation. A novel joint presumed probability density function (PDF) method is derived using the copula theory, achieving rapid grid convergence and good feasibility. Large-eddy simulation (LES) is performed on the Sydney ethanol turbulent spray flames (EtF1, EtF4 and EtF7), which feature different ethanol mass flow rates and jet Reynolds numbers. Both gas and liquid phase statistics show good agreement with experimental data across the three flames. The incorporation of specific enthalpy reduction and scalar correlation in FGM modeling improves gas temperature predictions, along with enhanced liquid-phase prediction through refined gas-field resolution. The correlation coefficient of $\widetilde{Z}$ and $\widetilde{c}$ is found to be a competing result of local evaporation and combustion, since evaporation elevates $\widetilde{Z}$ and dilutes reaction products, whereas chemical reactions enhance $\widetilde{c}$ fluctuations.

physics.flu-dyn↗

Direct numerical simulation of inflow boundary-layer turbulence effects on cavity flame stabilisation in a model scramjet combustor

Supersonic lean premixed hydrogen/air combustion stabilised by a cavity-flame holder within a model scramjet, characterized by a Mach 1.5 inflow at 1000 K and 50 kPa, is investigated via direct numerical simulation. By separately implementing wall-bounded turbulent and laminar inlet conditions, this work analysis various physical processes of flame stabilization and turbulence-flame interactions to study the influence of inflow boundary layer conditions. Findings indicate that combustion occurred within the cavity shear layer in both cases and propagated downstream along the lower wall. Also, the server impingement at the rear wall in the case with laminar inflow leads to greater cavity resistance. Furthermore, the studies on gas exchange and transport process indicates that with laminar inflow the entered gas accumulates in the back part of the cavity via the intensive mass exchange process and weaker interaction between the primary and secondary vortices. Flame stretch and thickness are further investigated to shed light into turbulence-flame interaction in supersonic flows. Findings indicates that the case with inflow wall-bounded turbulence show similar behaviours compared to previous studies, whereas the observed phenomena in front part of cavity shear layer are differ due to the presence of roll-up vortices in the case with laminar inflow. Overall, the influence of tangential strain rate and curvature are consistent with the preceding results and the evolution of flame thickness is caused by the combined effect of the two factors in both cases.

physics.flu-dyn↗

Graphics Processing Unit/Artificial Neural Network-accelerated large-eddy simulation of turbulent combustion: Application to swirling premixed flames

Within the scope of reacting flow simulations, the real-time direct integration (DI) of stiff ordinary differential equations (ODE) for the computation of chemical kinetics stands as the primary demand on computational resources. Meanwhile, as the number of transport equations that need to be solved increases, the computational cost grows more substantially, particularly for those combustion models involving direct coupling of chemistry and flow such as the transported probability density function model. In the current study, an integrated Graphics Processing Unit-Artificial Neural Network (GPU-ANN) framework is introduced to comply with heavy computational costs while maintaining high fidelity. Within this framework, a GPU-based solver is employed to solve partial differential equations and compute thermal and transport properties, and an ANN is utilized to replace the calculation of reaction rates. Large eddy simulations of two swirling flames provide a robust validation, affirming and extending the GPU-ANN approach's applicability to challenging scenarios. The simulation results demonstrate a strong correlation in the macro flame structure and statistical characteristics between the GPU-ANN approach and the traditional Central Processing Unit (CPU)-based solver with DI. This comparison indicates that the GPU-ANN approach is capable of attaining the same degree of precision as the conventional CPU-DI solver, even in more complex scenarios. In addition, the overall speed-up factor for the GPU-ANN approach is over two orders of magnitude. This study establishes the potential groundwork for widespread application of the proposed GPU-ANN approach in combustion simulations, addressing various and complex scenarios based on detailed chemistry, while significantly reducing computational costs.

physics.flu-dyn↗

A comprehensive study on the accuracy and generalization of deep learning-generated chemical ODE integrators

The application of deep neural networks (DNNs) holds considerable promise as a substitute for the direct integration of chemical source terms in combustion simulations. However, challenges persist in ensuring high precision and generalisation across various different fuels and flow conditions. In this study, we propose and validate a consistent DNN approach for chemistry integration in a range of fuels and premixed flame configurations. This approach generates thermochemical base state from a set of low-dimensional laminar flames, followed by an effective perturbation strategy to enhance the coverage of the composition space for higher generalisation ability. A constraint criterion based on heat release rate is then employed to remove the nonphysical perturbed states for improved accuracy.Without specific tuning, three DNNs are consistently trained for three representative fuels, i.e., hydrogen, ethylene and Jet-A. Comprehensive validations are conducted using 1-D laminar flames and two typical turbulent premixed flames. The DNN model predictions on various physical characteristics, including laminar and turbulent flame speeds, dynamic flame structures influenced by turbulence-chemistry interactions, and conditional scalar profiles, all exhibit good agreement with the results obtained from direct integration. This demonstrates the exceptional accuracy and generalisation ability of the proposed DNN approach. Furthermore, when the DNN is used in the simulation, a significant speed-up for the chemistry integration is achieved, approximately 50 for the ethylene/air flame and 90 for the Jet-A/air flame.

physics.flu-dyn↗

An integrated framework for accelerating reactive flow simulation using GPU and machine learning models

Recent progress in artificial intelligence (AI) and high-performance computing (HPC) have brought potentially game-changing opportunities in accelerating reactive flow simulations. In this study, we introduce an open-source computational fluid dynamics (CFD) framework that integrates the strengths of machine learning (ML) and graphics processing unit (GPU) to demonstrate their combined capability. Within this framework, all computational operations are solely executed on GPU, including ML-accelerated chemistry integration, fully-implicit solving of PDEs, and computation of thermal and transport properties, thereby eliminating the CPU-GPU memory copy overhead. Optimisations both within the kernel functions and during the kernel launch process are conducted to enhance computational performance. Strategies such as static data reorganisation and dynamic data allocation are adopted to reduce the GPU memory footprint. The computational performance is evaluated in two turbulent flame benchmarks using quasi-DNS and LES modelling, respectively. Remarkably, while maintaining a similar level of accuracy to the conventional CPU/CVODE-based solver, the GPU/ML-accelerated approach shows an overall speedup of over two orders of magnitude for both cases. This result highlights that high-fidelity turbulent combustion simulation with finite-rate chemistry that requires normally hundreds of CPUs can now be performed on portable devices such as laptops with a medium-end GPU.

cs.CE↗

GPU-accelerated Large Eddy Simulation of turbulent stratified flames with machine learning chemistry

Stratified premixed combustion, known for its capability to expand flammability limits and reduce overall-lean combustion instability, has been widely adopted to comply with increasingly stringent environmental regulations. Numerous numerical simulations with different combustion models and mesh resolutions have been conducted on laboratory-scale flames to further understand the stratified premixed combustion. However, the trade-off between the high-fidelity and low computational cost for simulating laboratory-scale flames still remains, particularly for those combustion models involving direct coupling of chemistry and flow. In the present study, a GPU-based solver is employed to solve partial differential equations and calculate the thermal and transport properties, while an artificial neural network (ANN) is introduced to replace reaction rate calculation. Particular emphasis is placed on evaluating the proposed GPU-ANN approach through the large eddy simulation of the Cambridge stratified flame. The simulation results show good agreement for the flow and flame statistics between the GPU-ANN approach and the conventional CPU-based solver with direct integration (DI). The comparison suggests that the GPU-ANN approach can achieve the same level of accuracy as the conventional CPU-DI solver. In addition, the overall speed-up factor for the GPU-ANN approach is over two orders of magnitude. This study lays the potential groundwork for fully resolved laboratory-scale flame simulations based on detailed chemistry with much more affordable computational cost.

physics.flu-dyn↗