arXiv subjects

Jean Kossaifi

Publications and source records attributed to Jean Kossaifi.

At least 19 recordsLinked to original sources

arXiv2026

HiLiftAeroML: High-Fidelity Computational Fluid Dynamics Dataset for High-Lift Aircraft Aerodynamics

This paper describes the first-ever open-source high-fidelity CFD dataset of a high-lift aircraft for the purpose of AI surrogate model development. The dataset is composed of 1800 samples, arising from 180 geometry variants and 10 angles of attack for the high-lift NASA Common Research Model (CRM) geometry, used within the AIAA High-Lift Prediction Workshop series. One of the novelties of this dataset is the use of a GPU-accelerated high-fidelity explicit, wall-modeled LES approach for each simulation, using solution-adapted grids between 300M and 500M cells. This ensures the greatest possible accuracy given known challenges in steady-state RANS approaches for these portions of the flight envelope. The entire dataset (geometries, time-averaged volume and surface variables and integral forces) are available, free of charge with a permissive open-source license (CC-BY-4.0). By making this data publicly available, we aim to accelerate the research and development of AI surrogate modeling within the aerospace industry.

physics.flu-dyn↗

arXiv2026

Demystifying Data-Driven Probabilistic Medium-Range Weather Forecasting

The recent revolution in data-driven methods for weather forecasting has lead to a fragmented landscape of complex, bespoke architectures and training strategies, obscuring the fundamental drivers of forecast accuracy. Here, we demonstrate that state-of-the-art probabilistic skill requires neither intricate architectural constraints nor specialized training heuristics. We introduce a scalable framework for learning multi-scale atmospheric dynamics by combining a directly downsampled latent space with a history-conditioned local projector that resolves high-resolution physics. We find that our framework design is robust to the choice of probabilistic estimator, seamlessly supporting stochastic interpolants, diffusion models, and CRPS-based ensemble training. Validated against the Integrated Forecasting System and the deep learning probabilistic model GenCast, our framework achieves statistically significant improvements on most of the variables. These results suggest scaling a general-purpose model is sufficient for state-of-the-art medium-range prediction, eliminating the need for tailored training recipes and proving effective across the full spectrum of probabilistic frameworks.

cs.LG↗

arXiv2025

Fourier Neural Operators Explained: A Practical Perspective

Partial differential equations (PDEs) govern a wide variety of dynamical processes in science and engineering, yet obtaining their numerical solutions often requires high-resolution discretizations and repeated evaluations of complex operators, leading to substantial computational costs. Neural operators have recently emerged as a powerful framework for learning mappings between function spaces directly from data, enabling efficient surrogate models for PDE systems. Among these architectures, the Fourier Neural Operator (FNO) has become the most influential and widely adopted due to its elegant spectral formulation, which captures global correlations through learnable transformations in Fourier space while remaining invariant to discretization and resolution. Despite their success, the practical use of FNOs is often hindered by an incomplete understanding among practitioners of their theoretical foundations, practical constraints, and implementation details, which can lead to their incorrect or unreliable application. This work presents a comprehensive and practice-oriented guide to FNOs, unifying their mathematical principles with implementation strategies. We provide an intuitive exposition to the concepts of operator theory and signal-processing that underlie the FNO, detail its spectral parameterization and the computational design of all its components, and address common misunderstandings encountered in the literature. The exposition is closely integrated with the NeuralOperator 2.0.0 library, offering modular state-of-the-art implementations that faithfully reflect the theory. By connecting rigorous foundations with practical insight, this guide aims to establish a clear and reliable framework for applying FNOs effectively across diverse scientific and engineering fields.

cs.LG↗

arXiv2025

Analyzing Political Text at Scale with Online Tensor LDA

This paper proposes a topic modeling method that scales linearly to billions of documents. We make three core contributions: i) we present a topic modeling method, Tensor Latent Dirichlet Allocation (TLDA), that has identifiable and recoverable parameter guarantees and sample complexity guarantees for large data; ii) we show that this method is computationally and memory efficient (achieving speeds over 3-4x those of prior parallelized Latent Dirichlet Allocation (LDA) methods), and that it scales linearly to text datasets with over a billion documents; iii) we provide an open-source, GPU-based implementation, of this method. This scaling enables previously prohibitive analyses, and we perform two real-world, large-scale new studies of interest to political scientists: we provide the first thorough analysis of the evolution of the #MeToo movement through the lens of over two years of Twitter conversation and a detailed study of social media conversations about election fraud in the 2020 presidential election. Thus this method provides social scientists with the ability to study very large corpora at scale and to answer important theoretically-relevant questions about salient issues in near real-time.

cs.LG↗

arXiv2025

FourCastNet 3: A geometric approach to probabilistic machine-learning weather forecasting at scale

FourCastNet 3 advances global weather modeling by implementing a scalable, geometric machine learning (ML) approach to probabilistic ensemble forecasting. The approach is designed to respect spherical geometry and to accurately model the spatially correlated probabilistic nature of the problem, resulting in stable spectra and realistic dynamics across multiple scales. FourCastNet 3 delivers forecasting accuracy that surpasses leading conventional ensemble models and rivals the best diffusion-based methods, while producing forecasts 8 to 60 times faster than these approaches. In contrast to other ML approaches, FourCastNet 3 demonstrates excellent probabilistic calibration and retains realistic spectra, even at extended lead times of up to 60 days. All of these advances are realized using a purely convolutional neural network architecture tailored for spherical geometry. Scalable and efficient large-scale training on 1024 GPUs and more is enabled by a novel training paradigm for combined model- and data-parallelism, inspired by domain decomposition methods in classical numerical models. Additionally, FourCastNet 3 enables rapid inference on a single GPU, producing a 60-day global forecast at 0.25{\deg}, 6-hourly resolution in under 4 minutes. Its computational efficiency, medium-range probabilistic skill, spectral fidelity, and rollout stability at subseasonal timescales make it a strong candidate for improving meteorological forecasting and early warning systems through large ensemble predictions.

cs.LG↗

arXiv2025

Principled Approaches for Extending Neural Architectures to Function Spaces for Operator Learning

A wide range of scientific problems, such as those described by continuous-time dynamical systems and partial differential equations (PDEs), are naturally formulated on function spaces. While function spaces are typically infinite-dimensional, deep learning has predominantly advanced through applications in computer vision and natural language processing that focus on mappings between finite-dimensional spaces. Such fundamental disparities in the nature of the data have limited neural networks from achieving a comparable level of success in scientific applications as seen in other fields. Neural operators are a principled way to generalize neural networks to mappings between function spaces, offering a pathway to replicate deep learning's transformative impact on scientific problems. For instance, neural operators can learn solution operators for entire classes of PDEs, e.g., physical systems with different boundary conditions, coefficient functions, and geometries. A key factor in deep learning's success has been the careful engineering of neural architectures through extensive empirical testing. Translating these neural architectures into neural operators allows operator learning to enjoy these same empirical optimizations. However, prior neural operator architectures have often been introduced as standalone models, not directly derived as extensions of existing neural network architectures. In this paper, we identify and distill the key principles for constructing practical implementations of mappings between infinite-dimensional function spaces. Using these principles, we propose a recipe for converting several popular neural architectures into neural operators with minimal modifications. This paper aims to guide practitioners through this process and details the steps to make neural operators work in practice. Our code can be found at https://github.com/neuraloperator/NNs-to-NOs

cs.LG↗

arXiv2025

Enabling Automatic Differentiation with Mollified Graph Neural Operators

Physics-informed neural operators offer a powerful framework for learning solution operators of partial differential equations (PDEs) by combining data and physics losses. However, these physics losses rely on derivatives. Computing these derivatives remains challenging, with spectral and finite difference methods introducing approximation errors due to finite resolution. Here, we propose the mollified graph neural operator ($m$GNO), the first method to leverage automatic differentiation and compute exact gradients on arbitrary geometries. This enhancement enables efficient training on irregular grids and varying geometries while allowing seamless evaluation of physics losses at randomly sampled points for improved generalization. For a PDE example on regular grids, $m$GNO paired with autograd reduced the L2 relative data error by 20x compared to finite differences, although training was slower. It can also solve PDEs on unstructured point clouds seamlessly, using physics losses only, at resolutions vastly lower than those needed for finite differences to be accurate enough. On these unstructured point clouds, $m$GNO leads to errors that are consistently 2 orders of magnitude lower than machine learning baselines (Meta-PDE, which accelerates PINNs) for comparable runtimes, and also delivers speedups from 1 to 3 orders of magnitude compared to the numerical solver for similar accuracy. $m$GNOs can also be used to solve inverse design and shape optimization problems on complex geometries.

cs.LG↗

arXiv2025

Factorized Implicit Global Convolution for Automotive Computational Fluid Dynamics Prediction

Computational Fluid Dynamics (CFD) is crucial for automotive design, requiring the analysis of large 3D point clouds to study how vehicle geometry affects pressure fields and drag forces. However, existing deep learning approaches for CFD struggle with the computational complexity of processing high-resolution 3D data. We propose Factorized Implicit Global Convolution (FIGConv), a novel architecture that efficiently solves CFD problems for very large 3D meshes with arbitrary input and output geometries. FIGConv achieves quadratic complexity $O(N^2)$, a significant improvement over existing 3D neural CFD models that require cubic complexity $O(N^3)$. Our approach combines Factorized Implicit Grids to approximate high-resolution domains, efficient global convolutions through 2D reparameterization, and a U-shaped architecture for effective information gathering and integration. We validate our approach on the industry-standard Ahmed body dataset and the large-scale DrivAerNet dataset. In DrivAerNet, our model achieves an $R^2$ value of 0.95 for drag prediction, outperforming the previous state-of-the-art by a significant margin. This represents a 40% improvement in relative mean squared error and a 70% improvement in absolute mean squared error over previous methods.

cs.CV↗

arXiv2025

TensorGRaD: Tensor Gradient Robust Decomposition for Memory-Efficient Neural Operator Training

Scientific problems require resolving multi-scale phenomena across different resolutions and learning solution operators in infinite-dimensional function spaces. Neural operators provide a powerful framework for this, using tensor-parameterized layers to capture complex, multi-dimensional relationships. However, scaling neural operators to high-resolution problems leads to significant computational demands, making the training of industrial-scale models prohibitive. In this work, we introduce \textbf{TensorGRaD}, a novel method that directly addresses the memory challenges associated with optimizing large tensor-structured weights. Our approach, based on a \texit{robust tensor decomposition}, factorizes gradients as the sum of a low-rank tensor and a sparse one to efficiently capture information within optimizer states, including outliers. Additionally, we provide a recipe for mixed precision training of TensorGRaD, achieving further memory savings without sacrificing accuracy. We showcase the effectiveness of TensorGRaD on Fourier Neural Operators, a class of models crucial for solving partial differential equations (PDE). We provide theoretical guarantees for TensorGRaD, demonstrating its fundamental advantage over matrix-based gradient compression methods. We empirically demonstrate large improvements across various PDE tasks, including the challenging turbulent Navier-Stokes case at a Reynolds number of $10^5$. TensorGRaD reduces total memory usage by over $50\%$ while maintaining and sometimes even improving accuracy.

cs.LG↗

arXiv2024

A Library for Learning Neural Operators

We present NeuralOperator, an open-source Python library for operator learning. Neural operators generalize neural networks to maps between function spaces instead of finite-dimensional Euclidean spaces. They can be trained and inferenced on input and output functions given at various discretizations, satisfying a discretization convergence properties. Part of the official PyTorch Ecosystem, NeuralOperator provides all the tools for training and deploying neural operator models, as well as developing new ones, in a high-quality, tested, open-source package. It combines cutting-edge models and customizability with a gentle learning curve and simple user interface for newcomers.

cs.LG↗

arXiv2024

Exploring the design space of deep-learning-based weather forecasting systems

Despite tremendous progress in developing deep-learning-based weather forecasting systems, their design space, including the impact of different design choices, is yet to be well understood. This paper aims to fill this knowledge gap by systematically analyzing these choices including architecture, problem formulation, pretraining scheme, use of image-based pretrained models, loss functions, noise injection, multi-step inputs, additional static masks, multi-step finetuning (including larger stride models), as well as training on a larger dataset. We study fixed-grid architectures such as UNet, fully convolutional architectures, and transformer-based models, along with grid-invariant architectures, including graph-based and operator-based models. Our results show that fixed-grid architectures outperform grid-invariant architectures, indicating a need for further architectural developments in grid-invariant models such as neural operators. We therefore propose a hybrid system that combines the strong performance of fixed-grid models with the flexibility of grid-invariant architectures. We further show that multi-step fine-tuning is essential for most deep-learning models to work well in practice, which has been a common practice in the past. Pretraining objectives degrade performance in comparison to supervised training, while image-based pretrained models provide useful inductive biases in some cases in comparison to training the model from scratch. Interestingly, we see a strong positive effect of using a larger dataset when training a smaller model as compared to training on a smaller dataset for longer. Larger models, on the other hand, primarily benefit from just an increase in the computational budget. We believe that these results will aid in the design of better weather forecasting systems in the future.

cs.LG↗

arXiv2024

Fourier Neural Operators for Learning Dynamics in Quantum Spin Systems

Fourier Neural Operators (FNOs) excel on tasks using functional data, such as those originating from partial differential equations. Such characteristics render them an effective approach for simulating the time evolution of quantum wavefunctions, which is a computationally challenging, yet coveted task for studying quantum systems. In this manuscript, we use FNOs to model the evolution of quantum spin systems, so chosen due to their representative quantum dynamics. We explore two distinct FNO architectures, examining their performance for learning and predicting time evolution on both random and low-energy input states. We find that standard neural networks in fixed dimensions, such as U-Net, exhibit limited ability to extrapolate beyond the training time interval, whereas FNOs reliably capture the underlying time-evolution operator, generalizing effectively to unseen times. Additionally, we apply FNOs to a compact set of Hamiltonian observables ($\sim\text{poly}(n)$) instead of the entire $2^n$ quantum wavefunction, which greatly reduces the size of our FNO inputs, outputs and model dimensions. Moreover, this Hamiltonian observable-based method demonstrates that FNOs can effectively distill information from high-dimensional spaces into lower-dimensional spaces. Using this approach, we perform numerical experiments on a 20-qubit system and extrapolate Hamiltonian observables to twice the training time with a relative error of $5.8\%$. Relative to numerical time-evolution methods, FNO achieves an inference speedup of approximately $10^{4}\times$ for 20-qubit systems. The extrapolation of Hamiltonian observables to times later than those used in training is of particular interest, as this stands to fundamentally increase the simulatability of quantum systems past both the coherence times of contemporary quantum architectures and the circuit-depths of tractable tensor networks.

quant-ph↗

arXiv2024

Equivariant Graph Neural Operator for Modeling 3D Dynamics

Modeling the complex three-dimensional (3D) dynamics of relational systems is an important problem in the natural sciences, with applications ranging from molecular simulations to particle mechanics. Machine learning methods have achieved good success by learning graph neural networks to model spatial interactions. However, these approaches do not faithfully capture temporal correlations since they only model next-step predictions. In this work, we propose Equivariant Graph Neural Operator (EGNO), a novel and principled method that directly models dynamics as trajectories instead of just next-step prediction. Different from existing methods, EGNO explicitly learns the temporal evolution of 3D dynamics where we formulate the dynamics as a function over time and learn neural operators to approximate it. To capture the temporal correlations while keeping the intrinsic SE(3)-equivariance, we develop equivariant temporal convolutions parameterized in the Fourier space and build EGNO by stacking the Fourier layers over equivariant networks. EGNO is the first operator learning framework that is capable of modeling solution dynamics functions over time while retaining 3D equivariance. Comprehensive experiments in multiple domains, including particle simulations, human motion capture, and molecular dynamics, demonstrate the significantly superior performance of EGNO against existing methods, thanks to the equivariant temporal modeling. Our code is available at https://github.com/MinkaiXu/egno.

cs.LG↗

arXiv2024

Guaranteed Approximation Bounds for Mixed-Precision Neural Operators

Neural operators, such as Fourier Neural Operators (FNO), form a principled approach for learning solution operators for PDEs and other mappings between function spaces. However, many real-world problems require high-resolution training data, and the training time and limited GPU memory pose big barriers. One solution is to train neural operators in mixed precision to reduce the memory requirement and increase training speed. However, existing mixed-precision training techniques are designed for standard neural networks, and we find that their direct application to FNO leads to numerical overflow and poor memory efficiency. Further, at first glance, it may appear that mixed precision in FNO will lead to drastic accuracy degradation since reducing the precision of the Fourier transform yields poor results in classical numerical solvers. We show that this is not the case; in fact, we prove that reducing the precision in FNO still guarantees a good approximation bound, when done in a targeted manner. Specifically, we build on the intuition that neural operator learning inherently induces an approximation error, arising from discretizing the infinite-dimensional ground-truth input function, implying that training in full precision is not needed. We formalize this intuition by rigorously characterizing the approximation and precision errors of FNO and bounding these errors for general input functions. We prove that the precision error is asymptotically comparable to the approximation error. Based on this, we design a simple method to optimize the memory-intensive half-precision tensor contractions by greedily finding the optimal contraction order. Through extensive experiments on different state-of-the-art neural operators, datasets, and GPUs, we demonstrate that our approach reduces GPU memory usage by up to 50% and improves throughput by 58% with little or no reduction in accuracy.

cs.LG↗

arXiv2024

Pretraining Codomain Attention Neural Operators for Solving Multiphysics PDEs

Existing neural operator architectures face challenges when solving multiphysics problems with coupled partial differential equations (PDEs) due to complex geometries, interactions between physical variables, and the limited amounts of high-resolution training data. To address these issues, we propose Codomain Attention Neural Operator (CoDA-NO), which tokenizes functions along the codomain or channel space, enabling self-supervised learning or pretraining of multiple PDE systems. Specifically, we extend positional encoding, self-attention, and normalization layers to function spaces. CoDA-NO can learn representations of different PDE systems with a single model. We evaluate CoDA-NO's potential as a backbone for learning multiphysics PDEs over multiple systems by considering few-shot learning settings. On complex downstream tasks with limited data, such as fluid flow simulations, fluid-structure interactions, and Rayleigh-B\'enard convection, we found CoDA-NO to outperform existing methods by over 36%.

cs.LG↗

arXiv2024

Incremental Spatial and Spectral Learning of Neural Operators for Solving Large-Scale PDEs

Fourier Neural Operators (FNO) offer a principled approach to solving challenging partial differential equations (PDE) such as turbulent flows. At the core of FNO is a spectral layer that leverages a discretization-convergent representation in the Fourier domain, and learns weights over a fixed set of frequencies. However, training FNO presents two significant challenges, particularly in large-scale, high-resolution applications: (i) Computing Fourier transform on high-resolution inputs is computationally intensive but necessary since fine-scale details are needed for solving many PDEs, such as fluid flows, (ii) selecting the relevant set of frequencies in the spectral layers is challenging, and too many modes can lead to overfitting, while too few can lead to underfitting. To address these issues, we introduce the Incremental Fourier Neural Operator (iFNO), which progressively increases both the number of frequency modes used by the model as well as the resolution of the training data. We empirically show that iFNO reduces total training time while maintaining or improving generalization performance across various datasets. Our method demonstrates a 10% lower testing error, using 20% fewer frequency modes compared to the existing Fourier Neural Operator, while also achieving a 30% faster training.

cs.LG↗

arXiv2024

Neural Operators for Accelerating Scientific Simulations and Design

Scientific discovery and engineering design are currently limited by the time and cost of physical experiments, selected mostly through trial-and-error and intuition that require deep domain expertise. Numerical simulations present an alternative to physical experiments but are usually infeasible for complex real-world domains due to the computational requirements of existing numerical methods. Artificial intelligence (AI) presents a potential paradigm shift by developing fast data-driven surrogate models. In particular, an AI framework, known as Neural Operators, presents a principled framework for learning mappings between functions defined on continuous domains, e.g., spatiotemporal processes and partial differential equations (PDE). They can extrapolate and predict solutions at new locations unseen during training, i.e., perform zero-shot super-resolution. Neural Operators can augment or even replace existing simulators in many applications, such as computational fluid dynamics, weather forecasting, and material modeling, while being 4-5 orders of magnitude faster. Further, Neural Operators can be integrated with physics and other domain constraints enforced at finer resolutions to obtain high-fidelity solutions and good generalization. Since Neural Operators are differentiable, they can directly optimize parameters for inverse design and other inverse problems. We believe that Neural Operators present a transformative approach to simulation and design, enabling rapid research and development.

cs.LG↗

arXiv2023

Multi-Grid Tensorized Fourier Neural Operator for High-Resolution PDEs

Memory complexity and data scarcity have so far prohibited learning solution operators of partial differential equations (PDEs) at high resolutions. We address these limitations by introducing a new data efficient and highly parallelizable operator learning approach with reduced memory requirement and better generalization, called multi-grid tensorized neural operator (MG-TFNO). MG-TFNO scales to large resolutions by leveraging local and global structures of full-scale, real-world phenomena, through a decomposition of both the input domain and the operator's parameter space. Our contributions are threefold: i) we enable parallelization over input samples with a novel multi-grid-based domain decomposition, ii) we represent the parameters of the model in a high-order latent subspace of the Fourier domain, through a global tensor factorization, resulting in an extreme reduction in the number of parameters and improved generalization, and iii) we propose architectural improvements to the backbone FNO. Our approach can be used in any operator learning setting. We demonstrate superior performance on the turbulent Navier-Stokes equations where we achieve less than half the error with over 150x compression. The tensorization combined with the domain decomposition, yields over 150x reduction in the number of parameters and 7x reduction in the domain size without losses in accuracy, while slightly enabling parallelism.

cs.LG↗