arXiv subjects

Ameya D. Jagtap

Publications and source records attributed to Ameya D. Jagtap.

At least 19 recordsLinked to original sources

arXiv2026

The limits of exactness: On the failure of automatic differentiation in physics-informed machine learning

Automatic differentiation (AD) lets neural networks compute derivatives of governing equations to machine precision, and this precision has made it the computational backbone of physics-informed machine learning. Yet exactness in the mathematical sense is not the same as fidelity to the physics. Here I argue that a derivative can be numerically perfect and still be the wrong derivative for the problem at hand, because AD, by construction, has no notion of the physical structure a solution must obey. Convection and its associated directionality, diffusion, and dispersion are only the most visible instances of a much longer list that spans all branches of computational science and engineering, including conservation, thermodynamic consistency, symmetry, symplectic structure, positivity, monotonicity, and boundedness. Recognizing this broader gap reframes how the field should build the next generation of PDE-driven neural surrogates.

cs.LG↗

arXiv2026

GenVoid: Uncertainty-Aware Learning of Subsurface Material Defects with an Experimentally Validated Physics-Informed Generative Model

Internal voids are ubiquitous defects in manufactured structures, yet their characterization remains challenging because their geometry is hidden and can only be inferred indirectly from accessible measurements. Here we introduce \textit{GenVoid}, a physics-informed generative model-based framework for identifying internal voids in complex two- and three-dimensional solids from surface displacement measurements alone. By incorporating the governing mechanics into a generative inference framework, \textit{GenVoid} enables void identification across linear elastic, hyperelastic and plastic material behaviours and accommodates complex two- and three-dimensional structural geometries. Importantly, the framework explicitly accounts for uncertainty and noise in displacement measurements, producing probabilistic reconstructions of internal void geometry rather than a single deterministic estimate. We demonstrate the approach using high-fidelity synthetic datasets and experimentally measured displacement fields obtained from in-situ mechanical experiments, establishing its ability to infer hidden voids from realistic displacement measurements. To quantify the fundamental limits of such inference, we further introduce an observability measure that characterizes the sensitivity of boundary measurements to localized stiffness perturbations within the interior under an ensemble of applied loads. This framework provides a direct connection between defect location, sensor configuration and reconstruction fidelity, enabling systematic assessment of how the number and spatial distribution of boundary measurements govern void-identification accuracy. To this end, these results establish a physics-informed and uncertainty-aware approach for non-invasive characterization of hidden defects and provide a quantitative basis for designing measurement strategies for inverse problems in solid mechanics.

cs.LG↗

arXiv2026

Tackling Failure Modes of PINNs and PIKANs Using Conflict-Free Gradients

Scientific machine learning methods such as physics-informed neural networks (PINNs) increasingly rely on domain decomposition for better scalability while solving partial differential equations (PDEs) over complex geometries, yet the resulting composite loss comprising residual, boundary, and interface terms is highly susceptible to conflicting gradients that degrade training. This work bridges domain decomposition with projection-based gradient surgery to systematically mitigate such conflicts in 2D and 3D settings. We evaluate two existing projection-based algorithms, PCGrad and ConFIG, and identify their performance degradation in specific scenarios such as 3D domains with multiple overlapping interfaces. To address this limitation, we propose Norm-PCGrad, a normalized variant that achieves state-of-the-art accuracy across a range of 2D and 3D domain decomposition problems. Across the benchmarks considered, Norm-PCGrad consistently achieves the lowest relative $L_2$ error compared to training without gradient surgery as well as to existing algorithms such as PCGrad and ConFIG, while incurring negligible additional computational overhead. To improve computational efficiency of domain decomposition frameworks such as Extended PINN (XPINN), we propose replacing vanilla PINNs in selected subdomains with separable architectures such as Separable PINN (SPINN), reducing the computational cost from quadratic (or cubic) to linear. We additionally demonstrate that gradient surgery extends to physics-informed Kolmogorov-Arnold Networks (PIKANs), yielding substantial accuracy improvements for 3D domain decomposition and confirming the generality of the proposed approach across network architectures.

cs.LG↗

arXiv2026

ENPINN: Energy-Norm-Guided Gradient-Enhanced PINNs for Generalized Transport Problems with Sharp Gradients

Physics-informed neural networks (PINNs) have emerged as a meshless alternative to conventional numerical methods for solving partial differential equations (PDEs). However, their limited ability to capture sharp gradients can lead to substantial errors when resolving boundary and interior layers. Here, we introduce an energy-norm-enhanced PINN (ENPINN) that incorporates gradient information and variational structure into the loss function to improve the resolution of layer-dominated solutions. We first examine two related formulations: weak-loss PINNs (WLPINNs), which incorporate test functions into the conventional PINN residual, and gradient-enhanced PINNs (gPINNs), which augment the loss with spatial derivatives of the PDE residual. By analyzing these formulations, we identify their limitations in resolving steep solution gradients and motivate the systematic construction of ENPINN. We establish theoretically how the energy-norm error depends on the ENPINN loss and show that a suitably modified residual-derivative term is essential for accurately capturing boundary layers. We further establish the existence of neural-network approximations with arbitrarily small energy error and derive corresponding derivative bounds, providing a theoretical foundation for the proposed framework. The performance of ENPINN is assessed through systematic comparisons with existing PINN variants for convection-diffusion-reaction problems exhibiting steep gradients. Numerical experiments include a combustion model, a coupled multi-scale system, a two-dimensional Burgers equation with an interior layer, and a three-dimensional time-dependent problem.

math.NA↗

arXiv2026

MARUT: An Exascale-Ready, GPU-Accelerated High-Order CFD Framework with AMR for High-Speed Flows and Finite-Rate Chemistry

We present MARUT, a scalable multi-GPU computational fluid dynamics (CFD) framework designed for high-fidelity simulations of compressible flows spanning subsonic to hypersonic regimes, including chemically reacting nonequilibrium flows with finite-rate chemistry and adaptive mesh refinement (AMR). The framework addresses a central challenge in contemporary scientific computing: the development of numerically accurate and computationally scalable algorithms capable of resolving strongly nonlinear, multiscale flow physics on emerging heterogeneous supercomputing architectures. Built around a distributed-memory MPI-parallel infrastructure and implemented natively on NVIDIA GPUs, MARUT combines high-order spectral discontinuous Galerkin discretisations with strong-stability-preserving Runge--Kutta time integration to achieve low-dissipation and high-resolution representation of shocks, vortical structures and reactive interfaces. Dynamic AMR further enables efficient concentration of computational resources in localized regions of physical complexity, thereby substantially reducing computational cost while preserving solution fidelity. MARUT is designed to maintain strong parallel efficiency through GPU-resident computations and scalable MPI communication strategies, achieving near-linear strong scaling across multiple GPUs. The solver is validated against a broad suite of canonical benchmark problems involving inviscid, viscous, and reactive compressible flows, including subsonic, transonic, supersonic, and hypersonic configurations with multi-species nonequilibrium chemistry. The numerical predictions show close agreement with established reference solutions. Beyond its immediate performance characteristics, the framework reflects the broader transition of computational science towards modular, adaptive and AI-compatible simulation ecosystems.

physics.comp-ph↗

arXiv2026

An Approximation Theory Perspective on Machine Learning

A central problem in machine learning is often formulated as follows: Given a dataset $\{(x_j, y_j)\}_{j=1}^M$, which is a sample drawn from an unknown probability distribution, the goal is to construct a functional model $f$ such that $f(x) \approx y$ for any $(x, y)$ drawn from the same distribution. Neural networks and kernel-based methods are commonly employed for this task due to their capacity for fast and parallel computation. The approximation capabilities, or expressive power, of these methods have been extensively studied over the past 35 years. In this paper, we will present examples of key ideas in this area found in the literature. We will discuss emerging trends in machine learning including the role of shallow/deep networks, approximation on manifolds, physics-informed neural surrogates, neural operators, and transformer architectures. Despite function approximation being a fundamental problem in machine learning, approximation theory does not play a central role in the theoretical foundations of the field. One unfortunate consequence of this disconnect is that it is often unclear how well trained models will generalize to unseen or unlabeled data. In this review, we examine some of the shortcomings of the current machine learning framework and explore the reasons for the gap between approximation theory and machine learning practice. We will then introduce our novel research to achieve function approximation on unknown manifolds without the need to learn specific manifold features, such as the eigen-decomposition of the Laplace-Beltrami operator or atlas construction. In many machine learning problems, particularly classification tasks, the labels $y_j$ are drawn from a finite set of values.

cs.LG↗

arXiv2026

FEKAN: Feature-Enriched Kolmogorov-Arnold Networks

Kolmogorov-Arnold Networks (KANs) have recently emerged as a compelling alternative to multilayer perceptrons, offering enhanced interpretability via functional decomposition. However, existing KAN architectures, including spline-, wavelet-, radial-basis variants, etc., suffer from high computational cost and slow convergence, limiting scalability and practical applicability. Here, we introduce Feature-Enriched Kolmogorov-Arnold Networks (FEKAN), a simple yet effective extension that preserves all the advantages of KAN while improving computational efficiency and predictive accuracy through feature enrichment, without increasing the number of trainable parameters. By incorporating these additional features, FEKAN accelerates convergence, increases representation capacity, and substantially mitigates the computational overhead characteristic of state-of-the-art KAN architectures. We investigate FEKAN across a comprehensive set of benchmarks, including function-approximation tasks, physics-informed formulations for diverse partial differential equations (PDEs), and neural operator settings that map between input and output function spaces. For function approximation, we systematically compare FEKAN against a broad family of KAN variants, FastKAN, WavKAN, ReLUKAN, HRKAN, ChebyshevKAN, RBFKAN, and the original SplineKAN. Across all tasks, FEKAN demonstrates substantially faster convergence and consistently higher approximation accuracy than the underlying baseline architectures. We also establish the theoretical foundations for FEKAN, showing its superior representation capacity compared to KAN, which contributes to improved accuracy and efficiency.

cs.LG↗

arXiv2026

In Transformer We Trust? A Perspective on Transformer Architecture Failure Modes

Transformer architectures have revolutionized machine learning across a wide range of domains, from natural language processing to scientific computing. However, their growing deployment in high-stakes applications, such as computer vision, natural language processing, healthcare, autonomous systems, and critical areas of scientific computing including climate modeling, materials discovery, drug discovery, nuclear science, and robotics, necessitates a deeper and more rigorous understanding of their trustworthiness. In this work, we critically examine the foundational question: \textitHow trustworthy are transformer models?} We evaluate their reliability through a comprehensive review of interpretability, explainability, robustness against adversarial attacks, fairness, and privacy. We systematically examine the trustworthiness of transformer-based models in safety-critical applications spanning natural language processing, computer vision, and science and engineering domains, including robotics, medicine, earth sciences, materials science, fluid dynamics, nuclear science, and automated theorem proving; highlighting high-impact areas where these architectures are central and analyzing the risks associated with their deployment. By synthesizing insights across these diverse areas, we identify recurring structural vulnerabilities, domain-specific risks, and open research challenges that limit the reliable deployment of transformers.

cs.LG↗

arXiv2026

Hypersonic Flow Control: Generalized Deep Reinforcement Learning for Hypersonic Intake Unstart Control under Uncertainty

The hypersonic unstart phenomenon poses a major challenge to reliable air-breathing propulsion at Mach 5 and above, where strong shock-boundary-layer interactions and rapid pressure fluctuations can destabilize inlet operation. Here, we demonstrate a deep reinforcement learning (DRL)- based active flow control strategy to control unstart in a canonical two-dimensional hypersonic inlet at Mach 5 and Reynolds number $5\times 10^6$. The in-house CFD solver enables high-fidelity simulations with adaptive mesh refinement, resolving key flow features, including shock motion, boundary-layer dynamics, and flow separation, that are essential for learning physically consistent control policies suitable for real-time deployment. The DRL controller robustly stabilizes the inlet over a wide range of back pressures representative of varying combustion chamber conditions. It further generalizes to previously unseen scenarios, including different back-pressure levels, Reynolds numbers, and sensor configurations, while operating with noisy measurements, thereby demonstrating strong zero-shot generalization. Control remains robust in the presence of noisy sensor measurements, and a minimal, optimally selected sensor set achieves comparable performance, enabling practical implementation. These results establish a data-driven approach for real-time hypersonic flow control under realistic operational uncertainties.

cs.LG↗

arXiv2025

BubbleOKAN: A Physics-Informed Interpretable Neural Operator for High-Frequency Bubble Dynamics

In this work, we employ physics-informed neural operators to map pressure profiles from an input function space to the corresponding bubble radius responses. Our approach employs a two-step DeepONet architecture. To address the intrinsic spectral bias of deep learning models, our model incorporates the Rowdy adaptive activation function, enhancing the representation of high-frequency features. Moreover, we introduce the Kolmogorov-Arnold network (KAN) based two-step DeepOKAN model, which enhances interpretability (often lacking in conventional multilayer perceptron architectures) while efficiently capturing high-frequency bubble dynamics without explicit utilization of activation functions in any form. We particularly investigate the use of spline basis functions in combination with radial basis functions (RBF) within our architecture, as they demonstrate superior performance in constructing a universal basis for approximating high-frequency bubble dynamics compared to alternative formulations. Furthermore, we emphasize on the performance bottleneck of RBF while learning the high frequency bubble dynamics and showcase the advantage of using spline basis function for the trunk network in overcoming this inherent spectral bias. The model is systematically evaluated across three representative scenarios: (1) bubble dynamics governed by the Rayleigh-Plesset equation with a single initial radius, (2) bubble dynamics governed by the Keller-Miksis equation with a single initial radius, and (3) Keller-Miksis dynamics with multiple initial radii. We also compare our results with state-of-the-art neural operators, including Fourier Neural Operators, Wavelet Neural Operators, OFormer, and Convolutional Neural Operators. Our findings demonstrate that the two-step DeepOKAN accurately captures both low- and high-frequency behaviors, and offers a promising alternative to conventional numerical solvers.

cs.LG↗

arXiv2025

Shocks Under Control: Taming Transonic Compressible Flow over an RAE2822 Airfoil with Deep Reinforcement Learning

Active flow control of compressible transonic shock-boundary layer interactions over a two-dimensional RAE2822 airfoil at Re = 50,000 is investigated using deep reinforcement learning (DRL). The flow field exhibits highly unsteady dynamics, including complex shock-boundary layer interactions, shock oscillations, and the generation of Kutta waves from the trailing edge. A high-fidelity CFD solver, employing a fifth-order spectral discontinuous Galerkin scheme in space and a strong-stability-preserving Runge-Kutta (5,4) method in time, together with adaptive mesh refinement capability, is used to obtain the accurate flow field. Synthetic jet actuation is employed to manipulate these unsteady flow features, while the DRL agent autonomously discovers effective control strategies through direct interaction with high-fidelity compressible flow simulations. The trained controllers effectively mitigate shock-induced separation, suppress unsteady oscillations, and manipulate aerodynamic forces under transonic conditions. In the first set of experiments, aimed at both drag reduction and lift enhancement, the DRL-based control reduces the average drag coefficient by 13.78% and increases lift by 131.18%, thereby improving the lift-to-drag ratio by 121.52%, which underscores its potential for managing complex flow dynamics. In the second set, targeting drag reduction while maintaining lift, the DRL-based control achieves a 25.62% reduction in drag and a substantial 196.30% increase in lift, accompanied by markedly diminished oscillations. In this case, the lift-to-drag ratio improves by 220.26%.

physics.flu-dyn↗

arXiv2025

Anant-Net: Breaking the Curse of Dimensionality with Scalable and Interpretable Neural Surrogate for High-Dimensional PDEs

High-dimensional partial differential equations (PDEs) arise in diverse scientific and engineering applications but remain computationally intractable due to the curse of dimensionality. Traditional numerical methods struggle with the exponential growth in computational complexity, particularly on hypercubic domains, where the number of required collocation points increases rapidly with dimensionality. Here, we introduce Anant-Net, an efficient neural surrogate that overcomes this challenge, enabling the solution of PDEs in high dimensions. Unlike hyperspheres, where the internal volume diminishes as dimensionality increases, hypercubes retain or expand their volume (for unit or larger length), making high-dimensional computations significantly more demanding. Anant-Net efficiently incorporates high-dimensional boundary conditions and minimizes the PDE residual at high-dimensional collocation points. To enhance interpretability, we integrate Kolmogorov-Arnold networks into the Anant-Net architecture. We benchmark Anant-Net's performance on several linear and nonlinear high-dimensional equations, including the Poisson, Sine-Gordon, and Allen-Cahn equations, demonstrating high accuracy and robustness across randomly sampled test points from high-dimensional space. Importantly, Anant-Net achieves these results with remarkable efficiency, solving 300-dimensional problems on a single GPU within a few hours. We also compare Anant-Net's results for accuracy and runtime with other state-of-the-art methods. Our findings establish Anant-Net as an accurate, interpretable, and scalable framework for efficiently solving high-dimensional PDEs.

cs.LG↗

arXiv2025

Challenges and Advancements in Modeling Shock Fronts with Physics-Informed Neural Networks: A Review and Benchmarking Study

Solving partial differential equations (PDEs) with discontinuous solutions , such as shock waves in multiphase viscous flow in porous media , is critical for a wide range of scientific and engineering applications, as they represent sudden changes in physical quantities. Physics-Informed Neural Networks (PINNs), an approach proposed for solving PDEs, encounter significant challenges when applied to such systems. Accurately solving PDEs with discontinuities using PINNs requires specialized techniques to ensure effective solution accuracy and numerical stability. A benchmarking study was conducted on two multiphase flow problems in porous media: the classic Buckley-Leverett (BL) problem and a fully coupled system of equations involving shock waves but with varying levels of solution complexity. The findings show that PM and LM approaches can provide accurate solutions for the BL problem by effectively addressing the infinite gradients associated with shock occurrences. In contrast, AM methods failed to effectively resolve the shock waves. When applied to fully coupled PDEs (with more complex loss landscape), the generalization error in the solutions quickly increased, highlighting the need for ongoing innovation. This study provides a comprehensive review of existing techniques for managing PDE discontinuities using PINNs, offering information on their strengths and limitations. The results underscore the necessity for further research to improve PINNs ability to handle complex discontinuities, particularly in more challenging problems with complex loss landscapes. This includes problems involving higher dimensions or multiphysics systems, where current methods often struggle to maintain accuracy and efficiency.

physics.flu-dyn↗

arXiv2024

History-Matching of Imbibition Flow in Multiscale Fractured Porous Media Using Physics-Informed Neural Networks (PINNs)

We propose a workflow based on physics-informed neural networks (PINNs) to model multiphase fluid flow in fractured porous media. After validating the workflow in forward and inverse modeling of a synthetic problem of flow in fractured porous media, we applied it to a real experimental dataset in which brine is injected at a constant pressure drop into a CO2 saturated naturally fractured shale core plug. The exact spatial positions of natural fractures and the dynamic in-situ distribution of fluids were imaged using a CT-scan setup. To model the targeted system, we followed a domain decomposition approach for matrix and fractures and a multi-network architecture for the separate calculation of water saturation and pressure. The flow equations in the matrix, fractures and interplay between them were solved during training. Prior to fully-coupled simulations, we proposed pre-training the model. This aided in a more efficient and successful training of the coupled system. Both for the synthetic and experimental inverse problems, we determined flow parameters within the matrix and the fractures. Multiple random initializations of network and system parameters were performed to assess the uncertainty and uniqueness of the results. The results confirmed the precision of the inverse calculated parameters in retrieving the main flow characteristics of the system. The consideration of multiscale matrix-fracture impacts is commonly overlooked in existing workflows. Accounting for them led to several orders of magnitude variations in the calculated flow properties compared to not accounting for them. To the best of our knowledge, the proposed PINNs-based workflow is the first to offer a reliable and computationally efficient solution for inverse modeling of multiphase flow in fractured porous media, achieved through history-matching noisy and multi-fidelity experimental measurements.

cs.CE↗

arXiv2024

RiemannONets: Interpretable Neural Operators for Riemann Problems

Developing the proper representations for simulating high-speed flows with strong shock waves, rarefactions, and contact discontinuities has been a long-standing question in numerical analysis. Herein, we employ neural operators to solve Riemann problems encountered in compressible flows for extreme pressure jumps (up to $10^{10}$ pressure ratio). In particular, we first consider the DeepONet that we train in a two-stage process, following the recent work of \cite{lee2023training}, wherein the first stage, a basis is extracted from the trunk net, which is orthonormalized and subsequently is used in the second stage in training the branch net. This simple modification of DeepONet has a profound effect on its accuracy, efficiency, and robustness and leads to very accurate solutions to Riemann problems compared to the vanilla version. It also enables us to interpret the results physically as the hierarchical data-driven produced basis reflects all the flow features that would otherwise be introduced using ad hoc feature expansion layers. We also compare the results with another neural operator based on the U-Net for low, intermediate, and very high-pressure ratios that are very accurate for Riemann problems, especially for large pressure ratios, due to their multiscale nature but computationally more expensive. Overall, our study demonstrates that simple neural network architectures, if properly pre-trained, can achieve very accurate solutions of Riemann problems for real-time forecasting. The source code, along with its corresponding data, can be found at the following URL: https://github.com/apey236/RiemannONet/tree/main

cs.LG↗

arXiv2024

Large Language Model-Based Evolutionary Optimizer: Reasoning with elitism

Large Language Models (LLMs) have demonstrated remarkable reasoning abilities, prompting interest in their application as black-box optimizers. This paper asserts that LLMs possess the capability for zero-shot optimization across diverse scenarios, including multi-objective and high-dimensional problems. We introduce a novel population-based method for numerical optimization using LLMs called Language-Model-Based Evolutionary Optimizer (LEO). Our hypothesis is supported through numerical examples, spanning benchmark and industrial engineering problems such as supersonic nozzle shape optimization, heat transfer, and windfarm layout optimization. We compare our method to several gradient-based and gradient-free optimization approaches. While LLMs yield comparable results to state-of-the-art methods, their imaginative nature and propensity to hallucinate demand careful handling. We provide practical guidelines for obtaining reliable answers from LLMs and discuss method limitations and potential research directions.

cs.AI↗

arXiv2023

Augmented Physics-Informed Neural Networks (APINNs): A gating network-based soft domain decomposition methodology

In this paper, we propose the augmented physics-informed neural network (APINN), which adopts soft and trainable domain decomposition and flexible parameter sharing to further improve the extended PINN (XPINN) as well as the vanilla PINN methods. In particular, a trainable gate network is employed to mimic the hard decomposition of XPINN, which can be flexibly fine-tuned for discovering a potentially better partition. It weight-averages several sub-nets as the output of APINN. APINN does not require complex interface conditions, and its sub-nets can take advantage of all training samples rather than just part of the training data in their subdomains. Lastly, each sub-net shares part of the common parameters to capture the similar components in each decomposed function. Furthermore, following the PINN generalization theory in Hu et al. [2021], we show that APINN can improve generalization by proper gate network initialization and general domain & function decomposition. Extensive experiments on different types of PDEs demonstrate how APINN improves the PINN and XPINN methods. Specifically, we present examples where XPINN performs similarly to or worse than PINN, so that APINN can significantly improve both. We also show cases where XPINN is already better than PINN, so APINN can still slightly improve XPINN. Furthermore, we visualize the optimized gating networks and their optimization trajectories, and connect them with their performance, which helps discover the possibly optimal decomposition. Interestingly, if initialized by different decomposition, the performances of corresponding APINNs can differ drastically. This, in turn, shows the potential to design an optimal domain decomposition for the differential equation problem under consideration.

cs.LG↗

arXiv2023

Deep smoothness WENO scheme for two-dimensional hyperbolic conservation laws: A deep learning approach for learning smoothness indicators

In this paper, we introduce an improved version of the fifth-order weighted essentially non-oscillatory (WENO) shock-capturing scheme by incorporating deep learning techniques. The established WENO algorithm is improved by training a compact neural network to adjust the smoothness indicators within the WENO scheme. This modification enhances the accuracy of the numerical results, particularly near abrupt shocks. Unlike previous deep learning-based methods, no additional post-processing steps are necessary for maintaining consistency. We demonstrate the superiority of our new approach using several examples from the literature for the two-dimensional Euler equations of gas dynamics. Through intensive study of these test problems, which involve various shocks and rarefaction waves, the new technique is shown to outperform traditional fifth-order WENO schemes, especially in cases where the numerical solutions exhibit excessive diffusion or overshoot around shocks.

math.NA↗