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Valentin Duruisseaux

Publications and source records attributed to Valentin Duruisseaux.

At least 19 recordsLinked to original sources
arXiv2026

Performance of Neural Operator Baselines on 'The Well' Dataset

The Well, a 15-terabyte dataset spanning 16 physical simulation domains, provides an extensive benchmark for developing and evaluating machine learning surrogate models for complex physical systems. The baselines released with the benchmark were presented by their authors as illustrative examples obtained at small computational cost, trained with zero to very limited hyperparameter tuning and under a highly constraining 12-hour per-run wall-clock limit. These results have subsequently been treated as fully tuned benchmarks, and in some cases effectively interpreted as unconstrained performance baselines. We perform a short non-exhaustive hyperparameter search for the Tucker-factorized Fourier Neural Operator (TFNO) under the same 12-hour per-run wall-clock limit, while using only a single input timestep rather than the history of up to four used by the published baselines. Despite this more restrictive setup, tuning alone reduces VRMSE below both published FNO and TFNO baselines on 15 of 17 tasks, sometimes by several orders of magnitude. This sensitivity to a modest tuning effort underscores that the released neural operator baselines should not be treated as architectural benchmarks.

cs.LG↗
arXiv2026

FG-ConvNO: A Geometry-Aware Neural Operator for Propeller CFD Prediction

Computational Fluid Dynamics (CFD) is essential in contemporary engineering design, yet it remains expensive to compute and can take thousands of CPU/GPU hours or more for a single high-fidelity simulation. Recent developments in machine learning for scientific modeling have led to powerful surrogate frameworks that can approximate flow fields and physical quantities by using a fraction of the computational cost. However, most of these methods require largescale homogeneous datasets or simple geometries, exhibiting severe generalization gaps when applied to complex and data-scarce configurations. To address this, we propose the Factorized Geometry Convolutional Neural Operator (FG-ConvNO) for robust geometry-aware propeller pressure prediction under limited training data. We introduce geometryaware encoding, efficient interpolation-based decoding, and auxiliary global quantity supervision. In addition, we incorporate DISCO blocks that use discrete continuous convolutions to make the model discretization agnostic. In our experiments, FG-ConvNO achieves the highest accuracy for both surface pressure and global thrust prediction on a procedurally generated propeller CFD dataset. Geometry-aware encoding and architectural simplification improve stability, while random vertex subsampling enhances robustness. Overall, adding geometric priors to grid-based convolutional operators reduces overfitting on complex propeller geometries and improves generalization in low-data regimes.

cs.LG↗
arXiv2026

FC-PINO: High Precision Physics-Informed Neural Operators via Fourier Continuation

The physics-informed neural operator (PINO) is a machine learning paradigm that has demonstrated promising results for learning solutions to partial differential equations (PDEs). It leverages the Fourier Neural Operator to learn solution operators in function spaces and leverages physics losses during training to penalize deviations from known physics laws. Spectral differentiation provides an efficient way to compute derivatives for the physics losses, but it inherently assumes periodicity. When applied to non-periodic functions, this assumption can lead to significant errors, including Gibbs phenomena near domain boundaries which degrade the accuracy of both function representations and derivative computations. To overcome this limitation, we introduce the FC-PINO (Fourier-Continuation-based Physics-Informed Neural Operator) architecture which extends the accuracy and efficiency of PINO and spectral differentiation to non-periodic and non-smooth PDEs. In FC-PINO, we propose integrating Fourier continuation into the PINO framework, and test two different continuation approaches: FC-Legendre and FC-Gram. By transforming non-periodic signals into periodic functions on extended domains in a well-conditioned manner, Fourier continuation enables fast and accurate derivative computations. This approach avoids the discretization sensitivity of finite differences and the memory overhead of automatic differentiation. We demonstrate that standard PINO fails (without padding) or struggles (even with padding) to solve non-periodic and non-smooth PDEs with high precision, across challenging benchmarks. In contrast, the proposed FC-PINO provides accurate, robust, and scalable solutions, substantially outperforming PINO alternatives, and demonstrating that Fourier continuation is critical for extending PINO to a wider range of PDE problems when high-precision solutions are needed.

cs.LG↗
arXiv2026

Learnable Splines for Unstructured Neural Operators

Neural operators approximate solution operators of partial differential equations at a fraction of the cost of numerical solvers. Efficient grid-based architectures such as the Fourier neural operator (FNO) assume uniform rectangular grids, whereas engineering simulations use large, irregular, and locally refined meshes. We introduce L-SplineFNO, a memory-efficient neural operator that couples an FNO backbone with a sparse, learnable tensor-product B-spline transfer between unstructured meshes and a latent Cartesian grid. A local normalised scatter avoids the geometry-dependent solve of analytic spline transformation while preserving compact support, partition of unity, and spline smoothness by construction. The neural operator, conditioned on global design and operating parameters, learns the mapping of geometry to the field solution. Across six three-dimensional engineering benchmarks, L-SplineFNO achieves strong predictive accuracy while requiring substantially less memory and compute than baseline operators, scaling to 26.6 million nodes in training and 46 million in inference on a single A100 GPU. It also supports zero-shot super-resolution and efficient closed-form spatial derivatives. Uniquely, the analytic spline decoder yields rigorous prediction bounds over continuous space and uncertain parameters, via Bernstein convex hulls and Taylor models, demonstrated on a 29.2-million-node MAST-U tokamak model.

cs.AI↗
arXiv2026

Counterfactual Predictions in Scientific Emulators Without Controlled Experiments

Many scientific questions require reasoning about what was never observed: What if the conditions, interventions, or history had been different? Models can predict accurately on observed data yet fail on such what-if queries when correlated inputs are varied independently. A common remedy is to add controlled simulation data in which these factors are explicitly disentangled, but this requires access to a simulator, can be computationally expensive, and inherits the simulator's modeling assumptions. We introduce ReRoute, a framework for targeted scientific what-if prediction that combines factual data with partial mechanistic knowledge, without requiring controlled intervention data for adaptation. ReRoute fixes the queried input of a pretrained backbone to a reference value, reintroduces its variation through a known mechanistic pathway, and fine-tunes on the original factual data, while leaving downstream effects to the learned dynamics. We provide a causal identification result for this construction under explicit structural assumptions, with the core argument machine-checked in Lean. After showing that ReRoute achieves highly accurate counterfactual predictions in a controlled advection-diffusion system where exact responses are available, we turn to state-of-the-art climate emulation. On held-out coupled-climate interventions, ReRoute reduces aggregate climate error by 18.2-31.8% under severe CO$_2$ distribution shifts while preserving skill under standard conditions, at a small fraction of the cost of retraining on additional controlled simulations, without even accounting for the substantial expense of generating such data. Finally, on an emulator trained from historical ERA5 reanalysis, where no counterfactual reference exists, ReRoute preserves substantially more of the surface warming implied by the observed boundary conditions under a fixed-CO$_2$ counterfactual.

cs.LG↗
arXiv2026

Stability Framework for the Singularity of the Euler Equations on $\mathbb{R}^3$

In a recent numerical study, we found a high-precision singular profile for the Euler equations on the unbounded domain $\mathbb{R}^3$. The present manuscript complements that study by establishing in detail a preliminary framework for proving (nonlinear) stability of the approximate self-similar profile, reducing the analysis to a large but finite collection of explicit estimates and computable constants. Conditional on rigorous certification of the estimates and constants appearing in the argument, and on the candidate profile satisfying the required nonlinear stability conditions, the framework closes the stability proof and, crucially, allows the resulting stable rescaled profile to be reconstructed as an admissible solution in the original variables that becomes singular in finite physical time. With the overall stability and reconstruction mechanisms formulated, the remaining work within this approach is largely quantitative: determining whether the explicit constants and margins can be rigorously certified with sufficient positive margin and, where necessary, sharpening selected analytic estimates.

math.AP↗
arXiv2026

Self-Similar Singularity of the Euler Equations on $\mathbb{R}^3$

We provide evidence of a finite-time singularity in the 3D Euler equations on the unbounded domain. Using a physics-informed neural network (PINN) with a self-similar ansatz, we find an approximate singular profile for the Euler system at the critical blowup rate of $0.5$ and certify it using a spline representation. The transport field associated with the obtained profile has local outgoing property throughout the domain that suggests linear damping, a key stabilizing mechanism for the candidate profile. We also establish a framework for proving nonlinear stability of the approximate self-similar profile, reducing the analysis to a large but finite collection of explicit estimates and computable constants.

math.AP↗
arXiv2026

AI-Accelerated Gyrokinetic Predictions of Turbulent Transport for Stellarator Design Optimization and Experimental Planning

Previous work built AI-based surrogates for a nonlinear gyrokinetic simulation code with the goal of using them for fast, direct calculations of turbulent ion heat flux in stellarator design optimizations and scenario planning for experiments. These AI surrogates were trained on data from >200k nonlinear, adiabatic electron gyrokinetic simulations with the gyrokinetic flux-tube code GX, using a wide range of stellarator magnetic configurations ($\sim$23k), positions in the plasma, and gradient scale lengths. In this paper, we demonstrate the use of the AI-based turbulence surrogate in the optimization of stellarator magnetic equilibrium and to speed up stellarator transport solvers. Due to its speed ($\sim$ms), the AI-based surrogate enables previously unattainable optimization objectives, such as full radial profiles of ion turbulent heat flux, or directly optimizing to maximize the turbulent critical gradient at multiple locations across the plasma. These direct calculations provide a potentially more accurate optimization target and reduce reliance on ad-hoc heuristics that may not accurately capture the variation of turbulent transport with magnetic configuration. By including the AI-based surrogate for turbulent heat flux in a transport solver, we can quickly postprocess and confirm the improved ion temperature resulting from the optimized equilibrium. Finally, we demonstrate the use of AI agents with strong reasoning AI models to automate the outer loop, exploring many objective and hyperparameter configurations with this AI-based turbulence surrogate to discover improved turbulence optimized magnetic equilibria.

physics.plasm-ph↗
arXiv2026

Projected Neural Differential Equations for Learning Constrained Dynamics

Neural differential equations offer a powerful approach for learning dynamical systems from data. However, they do not inherently respect known constraints, such as conservation laws, that should be obeyed by the learned dynamics. It is well known that enforcing constraints in data-driven models can enhance their generalizability and numerical stability. In this paper, we introduce projected neural differential equations (PNDEs), a method for constraining neural differential equations based on projection of the predicted velocities onto the tangent space of the manifold that fulfills the constraint. In tests on several examples from different fields, including chaotic dynamical systems and power grid models, PNDEs outperform existing methods for constraining learned dynamics, require fewer hyperparameters, and are computationally more efficient. The proposed approach demonstrates potential for enhancing the modeling of constrained dynamical systems, particularly in domains where accuracy and reliability are essential.

cs.LG↗
arXiv2026

Equation Recast for Canonical Operator Learning Across Parametric PDEs

Learning solution operators across broad parameter ranges can require substantial coverage of both input functions and physical parameters, particularly for purely data-driven parametric models. In addition, the resulting models may fail silently outside the training distribution. We introduce equation recast, which reformulates parametric operator learning as the learning of a single canonical operator. Parameter-induced operator variations are derived analytically from the governing equation and absorbed into effective sources, enabling zero-shot prediction across new parameter regimes. Across multi-parameter, nonlinear, and singular PDE settings, equation recast supports extrapolation, integrates sparse heterogeneous datasets in a shared canonical representation, and uses loss of convergence as an internal warning signal for failure of the recast iteration. In high-fidelity tokamak simulations for nuclear fusion, the framework unifies electron-temperature data across four device geometries through canonical-domain mapping within one jointly trained operator. Equation recast provides a route toward reusable neural PDE solvers combining equation-guided transfer, data efficiency, and monitorable inference.

cs.LG↗
arXiv2026

Inverse Design of Quantum Control Sequences with Fourier Neural Operators

Quantum optimal control is a key tool for steering quantum dynamics, but its computational cost grows rapidly with the Hilbert space dimension. Here, we introduce a Fourier Neural Operator (FNO)-based framework for learning high dimensional molecular quantum dynamics and accelerating the inverse design of control protocols. Given an initial molecular population distribution, laser frequency, and polarization, the FNO predicts molecular-motional population dynamics up to $10^7$ times faster than GPU-accelerated numerical propagation with CUDA-Q Dynamics. Using this fast and differentiable surrogate, we develop the FNO stochastic pulse-measurement planner (FNO-SPMP), which constructs pulse sequences to purify an initially mixed Boltzmann distribution. We demonstrate the protocol in an 888-dimensional subspace of the hydronium molecule at 20 K, achieving a target-state population of 0.98 with a sequence success rate of up to 86.2%. In a shared discrete control space, FNO-SPMP achieves nearly twice the success rate of a reinforcement-learning baseline while using roughly half as many quantum control pulses and reducing pulse-sequence generation time from approximately 10 hours to 10-20 minutes. These results show that operator-learning surrogates can enable inverse design in quantum systems whose Hilbert spaces are too large for conventional direct optimization.

quant-ph↗
arXiv2026

NOBLE -- Neural Operator with Biologically-informed Latent Embeddings to Capture Experimental Variability in Biological Neuron Models

Characterizing the cellular properties of neurons is fundamental to understanding their function in the brain. In this quest, the generation of bio-realistic models is central towards integrating multimodal cellular data sets and establishing causal relationships. However, current modeling approaches remain constrained by the limited availability and intrinsic variability of experimental neuronal data. The deterministic formalism of bio-realistic models currently precludes accounting for the natural variability observed experimentally. While deep learning is becoming increasingly relevant in this space, it fails to capture the full biophysical complexity of neurons, their nonlinear voltage dynamics, and variability. To address these shortcomings, we introduce NOBLE, a neural operator framework that learns a mapping from a continuous frequency-modulated embedding of interpretable neuron features to the somatic voltage response induced by current injection. Trained on synthetic data generated from bio-realistic neuron models, NOBLE predicts distributions of neural dynamics accounting for the intrinsic experimental variability. Unlike conventional bio-realistic neuron models, interpolating within the embedding space offers models whose dynamics are consistent with experimentally observed responses. NOBLE enables the efficient generation of synthetic neurons that closely resemble experimental data and exhibit trial-to-trial variability, offering a $4200\times$ speedup over the numerical solver. NOBLE is the first scaled-up deep learning framework that validates its generalization with real experimental data. To this end, NOBLE captures fundamental neural properties in a unique and emergent manner that opens the door to a better understanding of cellular composition and computations, neuromorphic architectures, large-scale brain circuits, and general neuroAI applications.

cs.LG↗
arXiv2026

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↗
arXiv2026

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

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

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↗
arXiv2024

An Operator Learning Framework for Spatiotemporal Super-resolution of Scientific Simulations

In numerous contexts, high-resolution solutions to partial differential equations are required to capture faithfully essential dynamics which occur at small spatiotemporal scales, but these solutions can be very difficult and slow to obtain using traditional methods due to limited computational resources. A recent direction to circumvent these computational limitations is to use machine learning techniques for super-resolution, to reconstruct high-resolution numerical solutions from low-resolution simulations which can be obtained more efficiently. The proposed approach, the Super Resolution Operator Network (SROpNet), frames super-resolution as an operator learning problem and draws inspiration from existing architectures to learn continuous representations of solutions to parametric differential equations from low-resolution approximations, which can then be evaluated at any desired location. In addition, no restrictions are imposed on the locations of (the fixed number of) spatiotemporal sensors at which the low-resolution approximations are provided, thereby enabling the consideration of a broader spectrum of problems arising in practice, for which many existing super-resolution approaches are not well-suited.

cs.LG↗
arXiv2024

Simplifying Momentum-based Positive-definite Submanifold Optimization with Applications to Deep Learning

Riemannian submanifold optimization with momentum is computationally challenging because, to ensure that the iterates remain on the submanifold, we often need to solve difficult differential equations. Here, we simplify such difficulties for a class of sparse or structured symmetric positive-definite matrices with the affine-invariant metric. We do so by proposing a generalized version of the Riemannian normal coordinates that dynamically orthonormalizes the metric and locally converts the problem into an unconstrained problem in the Euclidean space. We use our approach to simplify existing approaches for structured covariances and develop matrix-inverse-free $2^\text{nd}$-order optimizers for deep learning with low precision by using only matrix multiplications. Code: https://github.com/yorkerlin/StructuredNGD-DL

stat.ML↗