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Nov 5

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.

Conditional Normalizing Flow for Gas-Surface Scattering from Thermal to Hypersonic Velocities

Accurate aerodynamic modeling of satellites in very low Earth orbit (VLEO) requires gas-surface interaction (GSI) models that capture the full velocity spectrum from thermal to orbital speeds. Atmospheric particles initially strike spacecraft surfaces at hypersonic velocities of 6 000 - 10 000 m/s. Due to surface roughness and complex geometries, especially within air-breathing electric propulsion (ABEP) intake systems, multiple collisions occur, progressively reducing the particle velocities. A recent machine learning framework for deriving scattering kernels from molecular dynamics (MD) simulations has shown promise, but remains limited to high-velocity single impacts and possibly violates fundamental equilibrium principles such as detailed balance. This work extends this machine learning based scattering kernel to cover the complete velocity range using conditional normalizing flows trained with physics-informed constraints, enabling accurate modeling of multi-bounce scenarios in realistic VLEO applications. We train a conditional Real-valued Non-Volume Preserving (cRealNVP) model on expanded molecular dynamics simulations covering velocities from thermal to hypersonic speeds, incorporating a detailed balance loss term. The resulting model demonstrates improved accuracy compared to previous approaches even in the original high-velocity regime, while successfully capturing thermal-velocity scattering. Quantitative assessment shows that thermalization is approximated within acceptable tolerances. This framework provides essential capabilities for accurate ABEP intake optimization and VLEO mission planning while offering a general methodology applicable to broader rarefied gas dynamics problems requiring thermodynamic consistency.

  • 6 authors
·
Jul 2

UniLab: A Heterogeneous Architecture for Robot RL Beyond GPU-Dominant Paradigms

Simulation-based RL for contemporary robot control is increasingly organized around GPU-resident simulation: physics, rollout collection, and learning are placed on a single GPU-centric execution path. This paradigm has greatly improved training speed, but it has also encouraged a default assumption that efficient training requires physics to reside on the GPU. We revisit this assumption. Our view is that, in simulation-dominated robot control, the essential question is not which processor runs physics, but whether simulation throughput, policy learning, and runtime synchronization form an efficient end-to-end loop. We present UniLab, a heterogeneous CPU-simulation / GPU-learning architecture that decouples CPU-parallel simulation from GPU policy updates through a unified runtime for data movement, buffering, and synchronization. UniLab is implemented as a complete and extensible training system using MuJoCoUni and MotrixSim CPU-batched physics backends, supporting PPO, FastSAC, FlashSAC, and APPO. On representative simulation-based robot control tasks, UniLab improves end-to-end training efficiency by 3--10times under the same hardware configuration, while reducing dependence on the NVIDIA CUDA-based software stack and supporting cross-platform execution on the Apple macOS platform and the AMD ROCm and Intel XPU accelerator backends. These results show that GPU simulation is an effective path to efficient training, but not a necessary one, broadening the practical system choices available for robot RL training. Project page: https://unilabsim.github.io.

  • 51 authors
·
May 28

R3D2: Realistic 3D Asset Insertion via Diffusion for Autonomous Driving Simulation

Validating autonomous driving (AD) systems requires diverse and safety-critical testing, making photorealistic virtual environments essential. Traditional simulation platforms, while controllable, are resource-intensive to scale and often suffer from a domain gap with real-world data. In contrast, neural reconstruction methods like 3D Gaussian Splatting (3DGS) offer a scalable solution for creating photorealistic digital twins of real-world driving scenes. However, they struggle with dynamic object manipulation and reusability as their per-scene optimization-based methodology tends to result in incomplete object models with integrated illumination effects. This paper introduces R3D2, a lightweight, one-step diffusion model designed to overcome these limitations and enable realistic insertion of complete 3D assets into existing scenes by generating plausible rendering effects-such as shadows and consistent lighting-in real time. This is achieved by training R3D2 on a novel dataset: 3DGS object assets are generated from in-the-wild AD data using an image-conditioned 3D generative model, and then synthetically placed into neural rendering-based virtual environments, allowing R3D2 to learn realistic integration. Quantitative and qualitative evaluations demonstrate that R3D2 significantly enhances the realism of inserted assets, enabling use-cases like text-to-3D asset insertion and cross-scene/dataset object transfer, allowing for true scalability in AD validation. To promote further research in scalable and realistic AD simulation, we release our code, see https://research.zenseact.com/publications/R3D2/.

  • 11 authors
·
Apr 18

Long-term Traffic Simulation via Structured Autoregressive Modeling

Interactive traffic simulation is a vital world model for autonomous driving. A central challenge in long-horizon simulation is modeling sustained multi-agent interactions, which is further exacerbated by dynamic token cardinality as agents continuously enter and exit the scene. In this work, we propose that the solution lies in the synergy between the architectural inductive biases and statistical priors of large-scale sequence models, e.g., Large Language Models (LLMs). Our probing experiments reveal that the transferability of attention mechanisms and the distributional consistency between motion tokens and natural language enable small-scale, heavily frozen LLMs to rapidly adapt to traffic modeling. Building on this insight, we introduce RosettaSim, a unified framework that projects scene topology, agent states, and spawning intents into a structured autoregressive stream with variable length, achieving both strong short-term accuracy and stable long-horizon simulation fidelity. Furthermore, evaluating extended rollouts presents yet another hurdle, as one-to-one agent correspondence inevitably fades over time. To address this, we introduce Retrieval-based Traffic Evaluation (RTE), which retrieves semantically similar real-world scenarios as context-aware reference anchors. Experiments on the Waymo Open Sim Agent Challenge (WOSAC) demonstrate that RosettaSim achieves state-of-the-art performance in both short- and long-term simulation. Furthermore, RTE exhibits a stronger correlation with standard metrics (r=0.83) than existing approaches (r=0.74), indicating improved alignment with long-horizon simulation fidelity.

  • 3 authors
·
Jun 29

Fully Compressible Magnetohydrodynamic Simulations of Solar Convection Zones with CHORUS++

The objective of this study is to develop a fully compressible magnetohydrodynamic solver for fast simulations of the global dynamo of the Sun using unstructured grids and GPUs. Accurate modeling of the Sun's convective layers is vital to predicting the Sun's behavior, including the solar dynamo and sunspot cycles. Currently, there are many efficient codes capable of conducting these large simulations; however, many assume an anealastic density distribution. The anelastic assumption is capable of producing accurate results for low mach numbers; however, it fails in regions with a higher mach number and a fully compressible flow must be considered. To avoid these issues, Wang et al. [1] created a Compressible High-ORder Unstructured Spectral difference (CHORUS) code for simulating fluid dynamics inside stars and planets. CHORUS++ augmented the CHORUS code to adopt a higher degree of polynomials by using cubed-sphere meshing and transfinite mapping to perform simulations on unstructured grids [2]. Recently, CHORUS++ was further developed for parallel magnetohydrodynamic (MHD) solutions on GPUs at Clarkson University. In this study the solar benchmark problems presented by Chen et al. [2] are extended to unsteady solar dynamo problems, with two different density scale heights. The CHORUS-MHD code is further accelerated by multiple GPUs and used to successfully solve these solar dynamo benchmark problems. [1] Wang, J., Liang, C., and Miesch, M. S., "A Compressible High-Order Unstructured Spectral Difference Code for Stratified Convection in Rotating Spherical Shells," Journal of Computational Physics, Vol. 290, 2015, pp. 90-111. [2] Chen, K., Liang, C., and Wan, M., "Arbitrarily high-order accurate simulations of compressible rotationally constrained convection using a transfinite mapping on cubed-sphere grids," Physics of Fluids, Vol. 35, 2023, p. 086120.

  • 2 authors
·
Feb 24, 2025

OpenUniverse2024: A shared, simulated view of the sky for the next generation of cosmological surveys

The OpenUniverse2024 simulation suite is a cross-collaboration effort to produce matched simulated imaging for multiple surveys as they would observe a common simulated sky. Both the simulated data and associated tools used to produce it are intended to uniquely enable a wide range of studies to maximize the science potential of the next generation of cosmological surveys. We have produced simulated imaging for approximately 70 deg^2 of the Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST) Wide-Fast-Deep survey and the Nancy Grace Roman Space Telescope High-Latitude Wide-Area Survey, as well as overlapping versions of the ELAIS-S1 Deep-Drilling Field for LSST and the High-Latitude Time-Domain Survey for Roman. OpenUniverse2024 includes i) an early version of the updated extragalactic model called Diffsky, which substantially improves the realism of optical and infrared photometry of objects, compared to previous versions of these models; ii) updated transient models that extend through the wavelength range probed by Roman and Rubin; and iii) improved survey, telescope, and instrument realism based on up-to-date survey plans and known properties of the instruments. It is built on a new and updated suite of simulation tools that improves the ease of consistently simulating multiple observatories viewing the same sky. The approximately 400 TB of synthetic survey imaging and simulated universe catalogs are publicly available, and we preview some scientific uses of the simulations.

  • 61 authors
·
Mar 4, 2025

The CAMELS project: Cosmology and Astrophysics with MachinE Learning Simulations

We present the Cosmology and Astrophysics with MachinE Learning Simulations --CAMELS-- project. CAMELS is a suite of 4,233 cosmological simulations of (25~h^{-1}{rm Mpc})^3 volume each: 2,184 state-of-the-art (magneto-)hydrodynamic simulations run with the AREPO and GIZMO codes, employing the same baryonic subgrid physics as the IllustrisTNG and SIMBA simulations, and 2,049 N-body simulations. The goal of the CAMELS project is to provide theory predictions for different observables as a function of cosmology and astrophysics, and it is the largest suite of cosmological (magneto-)hydrodynamic simulations designed to train machine learning algorithms. CAMELS contains thousands of different cosmological and astrophysical models by way of varying Omega_m, sigma_8, and four parameters controlling stellar and AGN feedback, following the evolution of more than 100 billion particles and fluid elements over a combined volume of (400~h^{-1}{rm Mpc})^3. We describe the simulations in detail and characterize the large range of conditions represented in terms of the matter power spectrum, cosmic star formation rate density, galaxy stellar mass function, halo baryon fractions, and several galaxy scaling relations. We show that the IllustrisTNG and SIMBA suites produce roughly similar distributions of galaxy properties over the full parameter space but significantly different halo baryon fractions and baryonic effects on the matter power spectrum. This emphasizes the need for marginalizing over baryonic effects to extract the maximum amount of information from cosmological surveys. We illustrate the unique potential of CAMELS using several machine learning applications, including non-linear interpolation, parameter estimation, symbolic regression, data generation with Generative Adversarial Networks (GANs), dimensionality reduction, and anomaly detection.

  • 22 authors
·
Oct 1, 2020

Evolving Inspectable O-RAN Slicing xApps with LLMs

Open RAN (O-RAN) slicing xApps must adapt resource allocations to changing channel conditions and traffic demands while meeting service-level agreements (SLAs). Deep reinforcement learning can produce adaptive policies, but their allocation rules remain encoded in neural-network parameters. Our goal is to retain this adaptability while making the controller's decision logic directly inspectable and editable by operators. We use a large language model (LLM) to evolve slicing controllers as compact Python programs whose decision logic remains readable and editable after optimization. The LLM proposes and revises candidates offline, while a calibrated simulator scores them, and the selected decision module runs unchanged in the O-RAN control path. On the NSF POWDER 5G testbed, the evolved controller releases resources from a guaranteed slice whose throughput target becomes unattainable under a sustained channel fade, improving best-effort throughput from 158.2 to 228.6 Mbps, a 44.5% gain over the best static allocation. Since the controllers are readable source code, their behavior can be predicted from their equations, defects can be diagnosed by reading the code, and calibration errors can be corrected with one-line edits, reducing SLA misses from 79.9% to 2.2% in one case and more than doubling fitness in another. In a four-slice trace-driven simulation calibrated to the same testbed, evolutionary search achieves higher average evaluation scores than independent prompting at a matched proposal budget, with mean normalized gains on held-out traces of 16.3% for prompting alone, 32.1% for evolution from scratch, and 51.0% for evolution from a starting program.

  • 2 authors
·
Sep 22

ORANSight-2.0: Foundational LLMs for O-RAN

Despite the transformative impact of Large Language Models (LLMs) across critical domains such as healthcare, customer service, and business marketing, their integration into Open Radio Access Networks (O-RAN) remains limited. This gap is primarily due to the absence of domain-specific foundational models, with existing solutions often relying on general-purpose LLMs that fail to address the unique challenges and technical intricacies of O-RAN. To bridge this gap, we introduce ORANSight-2.0 (O-RAN Insights), a pioneering initiative to develop specialized foundational LLMs tailored for O-RAN. Built on 18 models spanning five open-source LLM frameworks -- Mistral, Qwen, Llama, Phi, and Gemma -- ORANSight-2.0 fine-tunes models ranging from 1B to 70B parameters, significantly reducing reliance on proprietary, closed-source models while enhancing performance in O-RAN-specific tasks. At the core of ORANSight-2.0 is RANSTRUCT, a novel Retrieval-Augmented Generation (RAG)-based instruction-tuning framework that employs two LLM agents -- a Mistral-based Question Generator and a Qwen-based Answer Generator -- to create high-quality instruction-tuning datasets. The generated dataset is then used to fine-tune the 18 pre-trained open-source LLMs via QLoRA. To evaluate ORANSight-2.0, we introduce srsRANBench, a novel benchmark designed for code generation and codebase understanding in the context of srsRAN, a widely used 5G O-RAN stack.

  • 2 authors
·
Mar 7, 2025