arXiv subjects

Thibault Faney

Publications and source records attributed to Thibault Faney.

9 recordsLinked to original sources

arXiv2026

A Hyper-Reduced Neural Network-Augmented Semi-smooth Newton Method for Nonlinear Parametric Variational Inequalities

We propose a model order reduction framework for nonlinear parametrized variational inequalities arising in computational mechanics. The high-dimensional model is written in mixed primal-dual form with projection-based complementarity conditions, leading to nonlinear nonsmooth algebraic systems solved by a semi-smooth Newton method in primal-dual form. On this basis, reduced models are constructed by proper orthogonal decomposition (POD) of both primal and dual solution snapshots, and the resulting reduced systems are solved by semi-smooth Newton iterations in the reduced space. To address cases where low-dimensional linear spaces provide limited approximation efficiency, we introduce a neural-network-augmented reduced model. Two feedforward networks learn corrections in the truncated POD coordinates of the primal and dual variables, defining a nonlinear manifold approximation that is embedded directly in the semi-smooth Newton iterations. The online cost associated with high-dimensional residual evaluations is reduced through hyper-reduction, using a sparse cubature approach based on greedy nonnegative least squares. Particular attention is paid to the interaction between hyper-reduction and the learned nonlinear manifold. The proposed methodology is assessed on two nonlinear variational inequalities with distinct sources of nonlinearity: a two-dimensional obstacle problem with a cubic nonlinearity in the state equation, and a three-dimensional frictional contact problem in which the Coulomb law induces a nonlinear projection in the constraint equation. Numerical results compare the high-dimensional model, the linear reduced model, the neural-network-augmented reduced model, and their hyper-reduced variants, demonstrating accurate approximations with substantial reductions in online computational cost.

math.NA↗

arXiv2026

Girsanov Reweighting for Uncertainty Propagation in Rare-Event Kinetics

Machine-learning interatomic potentials (MLIPs) have become a powerful tool for rare event sampling in molecular dynamics, offering near ab initio accuracy at a fraction of the computational cost. However, the uncertainty associated with these models remains a major challenge. Existing uncertainty quantification approaches have largely focused on point-wise quantities, such as energies and forces, or on equilibrium thermodynamic observables. In this work, we introduce a framework for propagating MLIP uncertainty to the averaged committor probability, a kinetic observable that enables reaction-rate calculations. Our approach combines rare event sampling methods such as Adaptive Multilevel Splitting with Girsanov reweighting to estimate the sensitivity of committor probabilities to variations in MLIP parameters, without requiring the costly resampling of reactive trajectories for each parameter realization. We derive exact and approximate Girsanov-based estimators for uncertainty propagation and validate them on several benchmark systems, including a rugged Muller-Brown potential, a dimer in a solvent, and the conformational transition of butane. The proposed framework enables the construction of uncertainty-aware probability distributions for rare event observables and successfully recovers reference rare event probabilities from uncertain surrogate models. Under mild assumptions on the accuracy of the MLIP within metastable basins, the framework can also provide uncertainty bounds on reaction rates through Hill's relation. These results demonstrate that path-space reweighting provides an efficient route for propagating MLIP uncertainty to rare event kinetics.

physics.chem-ph↗

arXiv2025

Neural Network for Subgrid Turbulence Modeling for Large Eddy Simulations

When simulating multiscale systems, where some fields cannot be fully prescribed despite their effects on the simulation's accuracy, closure models are needed. This phenomenon is observed in turbulent fluid dynamics, where Large Eddy Simulations (LES) depict global behavior while turbulence modeling introduces dissipation correspondent to smaller sub-grid scales. Recently, scientific machine learning techniques have emerged to address this problem by integrating traditional (physics-based) equations with data-driven (machine-learned) models, typically coupling numerical solvers with neural networks. This work presents a comprehensive workflow, encompassing high-fidelity data generation and post-processing, a priori learning, and a posteriori testing, where data-driven models enrich differential equations.

physics.flu-dyn↗

arXiv2024

Multi-Level GNN Preconditioner for Solving Large Scale Problems

Large-scale numerical simulations often come at the expense of daunting computations. High-Performance Computing has enhanced the process, but adapting legacy codes to leverage parallel GPU computations remains challenging. Meanwhile, Machine Learning models can harness GPU computations effectively but often struggle with generalization and accuracy. Graph Neural Networks (GNNs), in particular, are great for learning from unstructured data like meshes but are often limited to small-scale problems. Moreover, the capabilities of the trained model usually restrict the accuracy of the data-driven solution. To benefit from both worlds, this paper introduces a novel preconditioner integrating a GNN model within a multi-level Domain Decomposition framework. The proposed GNN-based preconditioner is used to enhance the efficiency of a Krylov method, resulting in a hybrid solver that can converge with any desired level of accuracy. The efficiency of the Krylov method greatly benefits from the GNN preconditioner, which is adaptable to meshes of any size and shape, is executed on GPUs, and features a multi-level approach to enforce the scalability of the entire process. Several experiments are conducted to validate the numerical behavior of the hybrid solver, and an in-depth analysis of its performance is proposed to assess its competitiveness against a C++ legacy solver.

cs.LG↗

arXiv2023

An Implicit GNN Solver for Poisson-like problems

This paper presents $\Psi$-GNN, a novel Graph Neural Network (GNN) approach for solving the ubiquitous Poisson PDE problems with mixed boundary conditions. By leveraging the Implicit Layer Theory, $\Psi$-GNN models an "infinitely" deep network, thus avoiding the empirical tuning of the number of required Message Passing layers to attain the solution. Its original architecture explicitly takes into account the boundary conditions, a critical prerequisite for physical applications, and is able to adapt to any initially provided solution. $\Psi$-GNN is trained using a "physics-informed" loss, and the training process is stable by design, and insensitive to its initialization. Furthermore, the consistency of the approach is theoretically proven, and its flexibility and generalization efficiency are experimentally demonstrated: the same learned model can accurately handle unstructured meshes of various sizes, as well as different boundary conditions. To the best of our knowledge, $\Psi$-GNN is the first physics-informed GNN-based method that can handle various unstructured domains, boundary conditions and initial solutions while also providing convergence guarantees.

cs.LG↗

arXiv2022

DS-GPS : A Deep Statistical Graph Poisson Solver (for faster CFD simulations)

This paper proposes a novel Machine Learning-based approach to solve a Poisson problem with mixed boundary conditions. Leveraging Graph Neural Networks, we develop a model able to process unstructured grids with the advantage of enforcing boundary conditions by design. By directly minimizing the residual of the Poisson equation, the model attempts to learn the physics of the problem without the need for exact solutions, in contrast to most previous data-driven processes where the distance with the available solutions is minimized.

cs.LG↗

arXiv2022

HMOE: Hypernetwork-based Mixture of Experts for Domain Generalization

Due to domain shifts, machine learning systems typically struggle to generalize well to new domains that differ from those of training data, which is what domain generalization (DG) aims to address. Although a variety of DG methods have been proposed, most of them fall short in interpretability and require domain labels, which are not available in many real-world scenarios. This paper presents a novel DG method, called HMOE: Hypernetwork-based Mixture of Experts (MoE), which does not rely on domain labels and is more interpretable. MoE proves effective in identifying heterogeneous patterns in data. For the DG problem, heterogeneity arises exactly from domain shifts. HMOE employs hypernetworks taking vectors as input to generate the weights of experts, which promotes knowledge sharing among experts and enables the exploration of their similarities in a low-dimensional vector space. We benchmark HMOE against other DG methods under a fair evaluation framework -- DomainBed. Our extensive experiments show that HMOE can effectively separate mixed-domain data into distinct clusters that are surprisingly more consistent with human intuition than original domain labels. Using self-learned domain information, HMOE achieves state-of-the-art results on most datasets and significantly surpasses other DG methods in average accuracy across all datasets.

cs.LG↗

arXiv2022

Machine Learning model for gas-liquid interface reconstruction in CFD numerical simulations

The volume of fluid (VoF) method is widely used in multi-phase flow simulations to track and locate the interface between two immiscible fluids. A major bottleneck of the VoF method is the interface reconstruction step due to its high computational cost and low accuracy on unstructured grids. We propose a machine learning enhanced VoF method based on Graph Neural Networks (GNN) to accelerate the interface reconstruction on general unstructured meshes. We first develop a methodology to generate a synthetic dataset based on paraboloid surfaces discretized on unstructured meshes. We then train a GNN based model and perform generalization tests. Our results demonstrate the efficiency of a GNN based approach for interface reconstruction in multi-phase flow simulations in the industrial context.

physics.flu-dyn↗

arXiv2022

PTFlash : A deep learning framework for isothermal two-phase equilibrium calculations

Phase equilibrium calculations are an essential part of numerical simulations of multi-component multi-phase flow in porous media, accounting for the largest share of the computational time. In this work, we introduce a GPUenabled, fast, and parallel framework, PTFlash, that vectorizes algorithms required for isothermal two-phase flash calculations using PyTorch, and can facilitate a wide range of downstream applications. In addition, to further accelerate PTFlash, we design two task-specific neural networks, one for predicting the stability of given mixtures and the other for providing estimates of the distribution coefficients, which are trained offline and help shorten computation time by sidestepping stability analysis and reducing the number of iterations to reach convergence. The evaluation of PTFlash was conducted on three case studies involving hydrocarbons, CO 2 and N 2 , for which the phase equilibrium was tested over a large range of temperature, pressure and composition conditions, using the Soave-Redlich-Kwong (SRK) equation of state. We compare PTFlash with an in-house thermodynamic library, Carnot, written in C++ and performing flash calculations one by one on CPU. Results show speed-ups on large scale calculations up to two order of magnitudes, while maintaining perfect precision with the reference solution provided by Carnot.

physics.chem-ph↗