Matthias Ehrhardt

Fabian Heldmann, Sarah Berkhahn, Matthias Ehrhardt et al.

Physics informed neural networks (PINNs) have proven to be an efficient tool to represent problems for which measured data are available and for which the dynamics in the data are expected to follow some physical laws. In this paper, we suggest a multiobjective perspective on the training of PINNs by treating the data loss and the residual loss as two individual objective functions in a truly biobjective optimization approach. As a showcase example, we consider COVID-19 predictions in Germany and built an extended susceptibles-infected-recovered (SIR) model with additionally considered leaky-vaccinated and hospitalized populations (SVIHR model) to model the transition rates and to predict future infections. SIR-type models are expressed by systems of ordinary differential equations (ODEs). We investigate the suitability of the generated PINN for COVID-19 predictions and compare the resulting predicted curves with those obtained by applying the method of non-standard finite differences to the system of ODEs and initial data. The approach is applicable to various systems of ODEs that define dynamical regimes. Those regimes do not need to be SIR-type models, and the corresponding underlying data sets do not have to be associated with COVID-19.

Dmitry Shcherbakov, Matthias Ehrhardt, Jacob Finkenrath et al.

We study a novel class of numerical integrators, the adapted nested force-gradient schemes, used within the molecular dynamics step of the Hybrid Monte Carlo (HMC) algorithm. We test these methods in the Schwinger model on the lattice, a well known benchmark problem. We derive the analytical basis of nested force-gradient type methods and demonstrate the advantage of the proposed approach, namely reduced computational costs compared with other numerical integration schemes in HMC.

Dmitry Shcherbakov, Matthias Ehrhardt

It is well-known that molecular dynamics integrators, which are used for lattice quantum chromodynamics (QCD), suffer from instabilities and possess a rather low order of the accuracy. Hence, it is highly desirable to construct a new class of geometric integrators, that overcomes these instability problems and increases the order of accuracy without increasing remarkably the computational costs. In this paper we consider for this purpose multistep methods and give an overview of known results to systematize important knowledge for such methods being the right choice for lattice QCD simulations. At the end we try to answer the question: can multistep method be used as molecular dynamic integrators and what might be the advantage of it.

Tatiana Kossaczká, Ameya D. Jagtap, Matthias Ehrhardt

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.

Junqi Tang, Matthias Ehrhardt, Carola-Bibiane Schönlieb

In this work we propose a stochastic primal-dual three-operator splitting algorithm (TOS-SPDHG) for solving a class of convex three-composite optimization problems. Our proposed scheme is a direct three-operator splitting extension of the SPDHG algorithm [Chambolle et al. 2018]. We provide theoretical convergence analysis showing ergodic $O(1/K)$ convergence rate, and demonstrate the effectiveness of our approach in imaging inverse problems. Moreover, we further propose TOS-SPDHG-RED and TOS-SPDHG-eRED which utilizes the regularization-by-denoising (RED) framework to leverage pretrained deep denoising networks as priors.

Luca Di Persio, Matthias Ehrhardt, Youness Outaleb

Stochastic port-Hamiltonian systems represent open dynamical systems with dissipation, inputs, and stochastic forcing in an energy based form. We introduce stochastic port-Hamiltonian neural networks, SPH-NNs, which parameterize the Hamiltonian with a feedforward network and enforce skew symmetry of the interconnection matrix and positive semidefiniteness of the dissipation matrix. For Itô dynamics we establish a weak passivity inequality in expectation under an explicit generator condition, stated for a stopped process on a compact set. We also prove a universal approximation result showing that, on any compact set and finite horizon, SPH-NNs approximate the coefficients of a target stochastic port-Hamiltonian system with $C^2$ accuracy of the Hamiltonian and yield coupled solutions that remain close in mean square up to the exit time. Experiments on noisy mass spring, Duffing, and Van der Pol oscillators show improved long horizon rollouts and reduced energy error relative to a multilayer perceptron baseline.

Achraf Zinihi, Matthias Ehrhardt, Moulay Rchid Sidi Ammi

This paper introduces a nonstandard finite difference (NSFD) approach to a reaction-diffusion SEIQR epidemiological model, which captures the spatiotemporal dynamics of infectious disease transmission. Formulated as a system of semilinear parabolic partial differential equations (PDEs), the model extends classical compartmental models by incorporating spatial diffusion to account for population movement and spatial heterogeneity. The proposed NSFD discretization is designed to preserve the continuous model's essential qualitative features, such as positivity, boundedness, and stability, which are often compromised by standard finite difference methods. We rigorously analyze the model's well-posedness, construct a structure-preserving NSFD scheme for the PDE system, and study its convergence and local truncation error. Numerical simulations validate the theoretical findings and demonstrate the scheme's effectiveness in preserving biologically consistent dynamics.

Himanshu Kumar Dwivedi, Matthias Ehrhardt, Rajeev

To address the initial singularity inherent in solutions to fractional partial differential equations (fPDEs), we propose an accelerated Alikhanov discretization formulation implemented on nonuniform time grids. Based on the physics-informed neural networks (PINNs) framework, we introduce an Alikhanov-extended fractional PINNs (XfPINNs) architecture that combines high-order temporal discretization and deep learning. The nonlocal memory term in fPDEs leads to high computational cost, while the weak singularity near $t\to 0^+$ can deteriorate accuracy on uniform meshes. To separate temporal discretization effects from optimization and sampling errors, we further develop an auxiliary time-marching configuration that enables auditable temporal-convergence studies under controlled training tolerances. This architecture can solve general nonlinear fPDEs. The XfPINNs approach is designed for forward and inverse problems, allowing for data-driven solution reconstruction and parameter estimation. First, the neural network approximates the solution of nonlinear fPDEs; then, an adaptive activation function accelerates convergence and enhances training efficiency. The optimization framework embeds a variational loss function constructed from the Alikhanov scheme, where the initial and boundary conditions are imposed using a combination of hard and soft constraints. Numerical experiments, including cases with known and unknown exact solutions which demonstrate the robustness, computational efficiency, and significant CPU time savings of the Alikhanov-XfPINNs method.

Reza Taherdangkoo, Mostafa Mollaali, Matthias Ehrhardt et al.

The hydro-mechanical behavior of clay-sulfate rocks, especially their swelling properties, poses significant challenges in geotechnical engineering. This study presents a hybrid constrained machine learning (ML) model developed using the categorical boosting algorithm (CatBoost) tuned with a Bayesian optimization algorithm to predict and analyze the swelling behavior of these complex geological materials. Initially, a coupled hydro-mechanical model based on the Richards' equation coupled to a deformation process with linear kinematics implemented within the finite element framework OpenGeoSys was used to simulate the observed ground heave in Staufen, Germany, caused by water inflow into the clay-sulfate bearing Triassic Grabfeld Formation. A systematic parametric analysis using Gaussian distributions of key parameters, including Young's modulus, Poisson's ratio, maximum swelling pressure, permeability, and air entry pressure, was performed to construct a synthetic database. The ML model takes time, spatial coordinates, and these parameter values as inputs, while water saturation, porosity, and vertical displacement are outputs. In addition, penalty terms were incorporated into the CatBoost objective function to enforce physically meaningful predictions. Results show that the hybrid approach effectively captures the nonlinear and dynamic interactions that govern hydro-mechanical processes. The study demonstrates the ability of the model to predict the swelling behavior of clay-sulfate rocks, providing a robust tool for risk assessment and management in affected regions. The results highlight the potential of ML-driven models to address complex geotechnical challenges.

Pablo Arratia, Matthias Ehrhardt, Lisa Kreusser

In this paper, we investigate image reconstruction for dynamic Computed Tomography. The motion of the target with respect to the measurement acquisition rate leads to highly resolved in time but highly undersampled in space measurements. Such problems pose a major challenge: not accounting for the dynamics of the process leads to a poor reconstruction with non-realistic motion. Variational approaches that penalize time evolution have been proposed to relate subsequent frames and improve image quality based on classical grid-based discretizations. Neural fields have emerged as a novel way to parameterize the quantity of interest using a neural network with a low-dimensional input, benefiting from being lightweight, continuous, and biased towards smooth representations. The latter property has been exploited when solving dynamic inverse problems with neural fields by minimizing a data-fidelity term only. We investigate and show the benefits of introducing explicit motion regularizers for dynamic inverse problems based on partial differential equations, namely, the optical flow equation, for the optimization of neural fields. We compare it against its unregularized counterpart and show the improvements in the reconstruction. We also compare neural fields against a grid-based solver and show that the former outperforms the latter in terms of PSNR in this task.