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Researcher profile

Shaowu Pan

Shaowu Pan contributes to research discovery and scholarly infrastructure.

ResearcherAffiliation not importedOpen to collaborate
Machine Learningmath.DSArtificial Intelligencephysics.comp-phComputational Engineering, Finance, and Sciencenlin.CDphysics.flu-dyn

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Published work

8 published item(s)

preprint2026arXiv

AI CFD Scientist: Toward Open-Ended Computational Fluid Dynamics Discovery with Physics-Aware AI Agents

Recent LLM-based agents have closed substantial portions of the scientific discovery loop in software-only machine-learning research, in chemistry, and in biology. Extending the same loop to high-fidelity physical simulators is harder, because solver completion does not imply physical validity and many failure modes appear only in field-level imagery rather than in solver logs. We present AI CFD Scientist, an open-source AI scientist for computational fluid dynamics (CFD) that, to our knowledge, is the first to span literature-grounded ideation, validated execution, vision-based physics verification, source-code modification, and figure-grounded writing within a single inspectable workflow. Three coupled pathways cover parameter sweeps within a fixed solver, case-local C++ library compilation for new physical models, and open-ended hypothesis search against a reference comparator, all running on OpenFOAM through Foam-Agent. At the center of the framework is a vision-language physics-verification gate that inspects rendered flow fields before any result is accepted, rerun, or written into a manuscript. On five tasks under a shared GPT-5.5 backbone, AI CFD Scientist autonomously discovers a Spalart-Allmaras runtime correction that reduces lower-wall Cf RMSE against DNS by 7.89% on the periodic hill at Reh=5600; under matched LLM cost, two strong general AI-scientist baselines (ARIS, DeepScientist) execute partial CFD workflows but lack the domain-specific validity gates needed to convert runs into defensible scientific claims; and a controlled planted-failure ablation shows that the vision-language gate detects 14 of 16 silent failures missed by solver-level checks. Code, prompts, and run artifacts are released at https://github.com/csml-rpi/cfd-scientist.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

SCICONVBENCH: Benchmarking LLMs on Multi-Turn Clarification for Task Formulation in Computational Science

Large Language Models (LLMs) are increasingly deployed as scientific AI as- sistants, and a growing body of benchmarks evaluates their capabilities across knowledge retrieval, reasoning, code generation, and tool use. These evaluations, however, typically assume the scientific problem is already well-posed, whereas practical scientific assistance often begins with an ill-posed user request that must be refined through dialogue before any computation, analysis, or experiment can be carried out reliably. We introduce SCICONVBENCH, a benchmark for multi- turn clarification in scientific task formulation across four computational science problem domains: fluid mechanics, solid mechanics, materials science, and par- tial differential equations (PDEs). SCICONVBENCH targets two complementary capabilities: eliciting missing information (disambiguation) and detecting and correcting erroneous requests containing internally contradictory information (in- consistency resolution). Our benchmark pairs a structured task ontology with a rubric-based evaluation framework, enabling systematic measurement of LLM per- formance across three dimensions: clarification behavior, conversational grounding, and final-specification fidelity. Current frontier models perform relatively well on inconsistency resolution, but even the best model resolves only 52.7% of the disambiguation cases in fluid mechanics. We further find that frontier LLMs fre- quently make silent assumptions and perform implicit specification repairs that are not grounded in the conversation with users. SCICONVBENCH establishes a foundation for evaluating the upstream conversational reasoning that a reliable computational science assistant requires. The code and data can be found at https://github.com/csml-rpi/SciConvBench.

0 citations0 reviewsNo code linkedOpen access
preprint2023arXiv

Neural Implicit Flow: a mesh-agnostic dimensionality reduction paradigm of spatio-temporal data

High-dimensional spatio-temporal dynamics can often be encoded in a low-dimensional subspace. Engineering applications for modeling, characterization, design, and control of such large-scale systems often rely on dimensionality reduction to make solutions computationally tractable in real-time. Common existing paradigms for dimensionality reduction include linear methods, such as the singular value decomposition (SVD), and nonlinear methods, such as variants of convolutional autoencoders (CAE). However, these encoding techniques lack the ability to efficiently represent the complexity associated with spatio-temporal data, which often requires variable geometry, non-uniform grid resolution, adaptive meshing, and/or parametric dependencies. To resolve these practical engineering challenges, we propose a general framework called Neural Implicit Flow (NIF) that enables a mesh-agnostic, low-rank representation of large-scale, parametric, spatial-temporal data. NIF consists of two modified multilayer perceptrons (MLPs): (i) ShapeNet, which isolates and represents the spatial complexity, and (ii) ParameterNet, which accounts for any other input complexity, including parametric dependencies, time, and sensor measurements. We demonstrate the utility of NIF for parametric surrogate modeling, enabling the interpretable representation and compression of complex spatio-temporal dynamics, efficient many-spatial-query tasks, and improved generalization performance for sparse reconstruction.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Discretization-independent surrogate modeling over complex geometries using hypernetworks and implicit representations

Numerical solutions of partial differential equations (PDEs) require expensive simulations, limiting their application in design optimization, model-based control, and large-scale inverse problems. Surrogate modeling techniques seek to decrease the computational expense while retaining dominant solution features and behavior. Traditional Convolutional Neural Network-based frameworks for surrogate modeling require lossy pixelization and data-preprocessing, and generally are not effective in realistic engineering applications. We propose alternative deep-learning based surrogate models for discretization-independent, continuous representations of PDE solutions, which can be used for learning and prediction over domains with complex, variable geometry and mesh topology. Three methods are proposed and compared; design-variable-coded multi-layer perceptron (DV-MLP), design-variable hypernetworks (DV-Hnet), and non-linear independent dual system (NIDS). Each method utilizes a main network which consumes pointwise spatial information to provide a continuous representation, allowing predictions at any location in the domain. Input features include a minimum-distance function evaluation to implicitly encode the problem geometry. The geometric design variables, which define and distinguish problem instances, are used differently by each method, appearing as additional main-network input features (DV-MLP), or as hypernetwork inputs (DV-Hnet and NIDS). The methods are applied to predict solutions around complex, parametrically-defined geometries on non-parametrically-defined meshes with model predictions obtained many orders of magnitude faster than the full order models. Test cases include a vehicle-aerodynamics problem with complex geometry and limited training data, with a design-variable hypernetwork performing best, with a competitive time-to-best-model despite a much greater parameter count.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

On the Structure of Time-delay Embedding in Linear Models of Non-linear Dynamical Systems

This work addresses fundamental issues related to the structure and conditioning of linear time-delayed models of non-linear dynamics on an attractor. While this approach has been well-studied in the asymptotic sense (e.g. for infinite number of delays), the non-asymptotic setting is not well-understood. First, we show that the minimal time-delays required for perfect signal recovery are solely determined by the sparsity in the Fourier spectrum for scalar systems. For the vector case, we provide a rank test and a geometric interpretation for the necessary and sufficient conditions for the existence of an accurate linear time delayed model. Further, we prove that the output controllability index of a linear system induced by the Fourier spectrum serves as a tight upper bound on the minimal number of time delays required. An explicit expression for the exact linear model in the spectral domain is also provided. From a numerical perspective, the effect of the sampling rate and the number of time delays on numerical conditioning is examined. An upper bound on the condition number is derived, with the implication that conditioning can be improved with additional time delays and/or decreasing sampling rates. Moreover, it is explicitly shown that the underlying dynamics can be accurately recovered using only a partial period of the attractor. Our analysis is first validated in simple periodic and quasi-periodic systems, and sensitivity to noise is also investigated. Finally, issues and practical strategies of choosing time delays in large-scale chaotic systems are discussed and demonstrated on 3D turbulent Rayleigh-Bénard convection.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Physics-Informed Probabilistic Learning of Linear Embeddings of Non-linear Dynamics With Guaranteed Stability

The Koopman operator has emerged as a powerful tool for the analysis of nonlinear dynamical systems as it provides coordinate transformations to globally linearize the dynamics. While recent deep learning approaches have been useful in extracting the Koopman operator from a data-driven perspective, several challenges remain. In this work, we formalize the problem of learning the continuous-time Koopman operator with deep neural networks in a measure-theoretic framework. Our approach induces two types of models: differential and recurrent form, the choice of which depends on the availability of the governing equations and data. We then enforce a structural parameterization that renders the realization of the Koopman operator provably stable. A new autoencoder architecture is constructed, such that only the residual of the dynamic mode decomposition is learned. Finally, we employ mean-field variational inference (MFVI) on the aforementioned framework in a hierarchical Bayesian setting to quantify uncertainties in the characterization and prediction of the dynamics of observables. The framework is evaluated on a simple polynomial system, the Duffing oscillator, and an unstable cylinder wake flow with noisy measurements.

0 citations0 reviewsNo code linkedOpen access
preprint2018arXiv

Data-driven Discovery of Closure Models

Derivation of reduced order representations of dynamical systems requires the modeling of the truncated dynamics on the retained dynamics. In its most general form, this so-called closure model has to account for memory effects. In this work, we present a framework of operator inference to extract the governing dynamics of closure from data in a compact, non-Markovian form. We employ sparse polynomial regression and artificial neural networks to extract the underlying operator. For a special class of non-linear systems, observability of the closure in terms of the resolved dynamics is analyzed and theoretical results are presented on the compactness of the memory. The proposed framework is evaluated on examples consisting of linear to nonlinear systems with and without chaotic dynamics, with an emphasis on predictive performance on unseen data.

0 citations0 reviewsNo code linkedOpen access
preprint2018arXiv

Long-time predictive modeling of nonlinear dynamical systems using neural networks

We study the use of feedforward neural networks (FNN) to develop models of nonlinear dynamical systems from data. Emphasis is placed on predictions at long times, with limited data availability. Inspired by global stability analysis, and the observation of the strong correlation between the local error and the maximum singular value of the Jacobian of the ANN, we introduce Jacobian regularization in the loss function. This regularization suppresses the sensitivity of the prediction to the local error and is shown to improve accuracy and robustness. Comparison between the proposed approach and sparse polynomial regression is presented in numerical examples ranging from simple ODE systems to nonlinear PDE systems including vortex shedding behind a cylinder, and instability-driven buoyant mixing flow. Furthermore, limitations of feedforward neural networks are highlighted, especially when the training data does not include a low dimensional attractor. Strategies of data augmentation are presented as remedies to address these issues to a certain extent.

0 citations0 reviewsNo code linkedOpen access