Alexander Debus

Patrick Stiller, Varun Makdani, Franz Pöschel et al.

The upcoming exascale era will provide a new generation of physics simulations. These simulations will have a high spatiotemporal resolution, which will impact the training of machine learning models since storing a high amount of simulation data on disk is nearly impossible. Therefore, we need to rethink the training of machine learning models for simulations for the upcoming exascale era. This work presents an approach that trains a neural network concurrently to a running simulation without storing data on a disk. The training pipeline accesses the training data by in-memory streaming. Furthermore, we apply methods from the domain of continual learning to enhance the generalization of the model. We tested our pipeline on the training of a 3d autoencoder trained concurrently to laser wakefield acceleration particle-in-cell simulation. Furthermore, we experimented with various continual learning methods and their effect on the generalization.

Anna Willmann, Jurjen Couperus Cabadağ, Yen-Yu Chang et al.

Understanding and control of Laser-driven Free Electron Lasers remain to be difficult problems that require highly intensive experimental and theoretical research. The gap between simulated and experimentally collected data might complicate studies and interpretation of obtained results. In this work we developed a deep learning based surrogate that could help to fill in this gap. We introduce a surrogate model based on normalising flows for conditional phase-space representation of electron clouds in a FEL beamline. Achieved results let us discuss further benefits and limitations in exploitability of the models to gain deeper understanding of fundamental processes within a beamline.

Ritz Ann Aguilar, Maxwell LaBerge, Andreas Doepp et al.

Coherent transition radiation (CTR) spectroscopy is a critical diagnostic for characterizing the longitudinal structure of relativistic electron bunches in laser-plasma and conventional accelerators. In practice, recovering the bunch profile from a measured CTR spectrum is an ill-posed phase-retrieval problem. Traditionally, this is addressed using Gerchberg-Saxton (GS)-type iterative algorithms. However, these implementations often rely on explicit inverse propagators, making them difficult to adapt to sophisticated experimental forward models. In this work, we introduce a flexible gradient-based framework for CTR phase retrieval. By leveraging a differentiable forward model, we propose a phase-only gradient descent (GD-Phase) approach that enforces the measured spectral amplitude as a hard constraint while optimizing the Fourier phase under physical real-space priors. Using synthetic CTR spectra spanning multi-peaked and strongly modulated profiles, we benchmark GD-Phase against traditional GS and a real-space amplitude-parametrized gradient descent (GD-Amp) algorithm. Unlike traditional methods, this formulation allows for the seamless inclusion of arbitrary differentiable experimental effects into the reconstruction loop. We demonstrate that this physics-informed approach not only reproduces the fidelity of GS methods but also establishes a robust baseline for incorporating multi-diagnostic constraints and uncertainty quantification. This enables the systematic extension to higher-dimensional, multimodal, and uncertainty-aware diagnostics, facilitating fast and scalable phase retrieval in realistic experimental settings.

Jeffrey Kelling, Vicente Bolea, Michael Bussmann et al.

Increasing HPC cluster sizes and large-scale simulations that produce petabytes of data per run, create massive IO and storage challenges for analysis. Deep learning-based techniques, in particular, make use of these amounts of domain data to extract patterns that help build scientific understanding. Here, we demonstrate a streaming workflow in which simulation data is streamed directly to a machine-learning (ML) framework, circumventing the file system bottleneck. Data is transformed in transit, asynchronously to the simulation and the training of the model. With the presented workflow, data operations can be performed in common and easy-to-use programming languages, freeing the application user from adapting the application output routines. As a proof-of-concept we consider a GPU accelerated particle-in-cell (PIConGPU) simulation of the Kelvin- Helmholtz instability (KHI). We employ experience replay to avoid catastrophic forgetting in learning from this non-steady process in a continual manner. We detail challenges addressed while porting and scaling to Frontier exascale system.

Jeffrey Kelling, Sergei Bastrakov, Alexander Debus et al.

HPC systems employ a growing variety of compute accelerators with different architectures and from different vendors. Large scientific applications are required to run efficiently across these systems but need to retain a single code-base in order to not stifle development. Directive-based offloading programming models set out to provide the required portability, but, to existing codes, they themselves represent yet another API to port to. Here, we present our approach of porting the GPU-accelerated particle-in-cell code PIConGPU to OpenACC and OpenMP target by adding two new backends to its existing C++-template metaprogramming-based offloading abstraction layer alpaka and avoiding other modifications to the application code. We introduce our approach in the face of conflicts between requirements and available features in the standards as well as practical hurdles posed by immature compiler support.

Friedrich Bethke, Richard Pausch, Patrick Stiller et al.

Invertible neural networks are a recent technique in machine learning promising neural network architectures that can be run in forward and reverse mode. In this paper, we will be introducing invertible surrogate models that approximate complex forward simulation of the physics involved in laser plasma accelerators: iLWFA. The bijective design of the surrogate model also provides all means for reconstruction of experimentally acquired diagnostics. The quality of our invertible laser wakefield acceleration network will be verified on a large set of numerical LWFA simulations.

Anna Willmann, Patrick Stiller, Alexander Debus et al.

In this work we propose a deep neural network based surrogate model for a plasma shadowgraph - a technique for visualization of perturbations in a transparent medium. We are substituting the numerical code by a computationally cheaper projection based surrogate model that is able to approximate the electric fields at a given time without computing all preceding electric fields as required by numerical methods. This means that the projection based surrogate model allows to recover the solution of the governing 3D partial differential equation, 3D wave equation, at any point of a given compute domain and configuration without the need to run a full simulation. This model has shown a good quality of reconstruction in a problem of interpolation of data within a narrow range of simulation parameters and can be used for input data of large size.

Patrick Stiller, Friedrich Bethke, Maximilian Böhme et al.

Solving partial differential equations (PDE) is an indispensable part of many branches of science as many processes can be modelled in terms of PDEs. However, recent numerical solvers require manual discretization of the underlying equation as well as sophisticated, tailored code for distributed computing. Scanning the parameters of the underlying model significantly increases the runtime as the simulations have to be cold-started for each parameter configuration. Machine Learning based surrogate models denote promising ways for learning complex relationship among input, parameter and solution. However, recent generative neural networks require lots of training data, i.e. full simulation runs making them costly. In contrast, we examine the applicability of continuous, mesh-free neural solvers for partial differential equations, physics-informed neural networks (PINNs) solely requiring initial/boundary values and validation points for training but no simulation data. The induced curse of dimensionality is approached by learning a domain decomposition that steers the number of neurons per unit volume and significantly improves runtime. Distributed training on large-scale cluster systems also promises great utilization of large quantities of GPUs which we assess by a comprehensive evaluation study. Finally, we discuss the accuracy of GatedPINN with respect to analytical solutions -- as well as state-of-the-art numerical solvers, such as spectral solvers.