This paper studies the utility of using data analytics and machine learning techniques for identifying, classifying, and characterizing the dynamics of large-scale parallel (MPI) programs. To this end, we run microbenchmarks and realistic proxy applications with the regular compute-communicate structure on two different supercomputing platforms and choose the per-process performance and MPI time per time step as relevant observables. Using principal component analysis, clustering techniques, correlation functions, and a new "phase space plot," we show how desynchronization patterns (or lack thereof) can be readily identified from a data set that is much smaller than a full MPI trace. Our methods also lead the way towards a more general classification of parallel program dynamics.
Discrete Fourier Transform (DFT) libraries are one of the most critical software components for scientific computing. Inspired by FFTW, a widely used library for DFT HPC calculations, we apply compiler technologies for the development of HPC Fourier transform libraries. In this work, we introduce FFTc, a domain-specific language, based on Multi-Level Intermediate Representation (MLIR), for expressing Fourier Transform algorithms. We present the initial design, implementation, and preliminary results of FFTc.
As computational complexity in electromagnetics increases with frequency, full-wave solvers become computationally infeasible for electrically large problems. To address this limitation, we present a shooting and bouncing rays (SBR) method for efficiently modeling electromagnetic backscattering of metallic objects in the high-frequency regime. The method couples multi-reflection geometrical-optics ray transport with a physical optics surface integral discretized over ray tubes. To reduce the massive ray-surface intersection search space, we use a bounding volume hierarchy (BVH) and organize the computation as a trace-integrate pipeline. The ray tracing generates hit data, and the physical optics integral is evaluated over valid intersections only. Numerical accuracy is controlled through an incident-ray sampling rule that mitigates phase aliasing in the discretized physical optics integration. The method is accelerated on NVIDIA and AMD GPUs and parallelized with MPI. We validate against analytical Mie solutions for a perfectly electrically conducting (PEC) sphere and demonstrate applicability to a complex aircraft geometry for monostatic radar cross-section prediction.
Paolo Marcandelli, Natansh Mathur, Stefano Markidis et al.
Solving partial differential equations remains a central challenge in scientific machine learning. Neural operators offer a promising route by learning mappings between function spaces and enabling resolution-independent inference, yet they typically require supervised data. Physics-informed neural networks address this limitation through unsupervised training with physical constraints but often suffer from unstable convergence and limited generalization capability. To overcome these issues, we introduce a multi-stage physics-informed training strategy that achieves convergence by progressively enforcing boundary conditions in the loss landscape and subsequently incorporating interior residuals. At each stage the optimizer is re-initialized, acting as a continuation mechanism that restores stability and prevents gradient stagnation. We further propose the Physics-Informed Spline Fourier Neural Operator (PhIS-FNO), combining Fourier layers with Hermite spline kernels for smooth residual evaluation. Across canonical benchmarks, PhIS-FNO attains a level of accuracy comparable to that of supervised learning, using labeled information only along a narrow boundary region, establishing staged, spline-based optimization as a robust paradigm for physics-informed operator learning.
Jonah Ekelund, Savvas Raptis, Vicki Toy-Edens et al.
Analyzing multi-featured time series data is critical for space missions making efficient event detection, potentially onboard, essential for automatic analysis. However, limited onboard computational resources and data downlink constraints necessitate robust methods for identifying regions of interest in real time. This work presents an adaptive outlier detection algorithm based on the reconstruction error of Principal Component Analysis (PCA) for feature reduction, designed explicitly for space mission applications. The algorithm adapts dynamically to evolving data distributions by using Incremental PCA, enabling deployment without a predefined model for all possible conditions. A pre-scaling process normalizes each feature's magnitude while preserving relative variance within feature types. We demonstrate the algorithm's effectiveness in detecting space plasma events, such as distinct space environments, dayside and nightside transients phenomena, and transition layers through NASA's MMS mission observations. Additionally, we apply the method to NASA's THEMIS data, successfully identifying a dayside transient using onboard-available measurements.
The Finite Difference Time Domain (FDTD) method is a widely used numerical technique for solving Maxwell's equations, particularly in computational electromagnetics and photonics. It enables accurate modeling of wave propagation in complex media and structures but comes with significant computational challenges. Traditional FDTD implementations rely on handwritten, platform-specific code that optimizes certain kernels while underperforming in others. The lack of portability increases development overhead and creates performance bottlenecks, limiting scalability across modern hardware architectures. To address these challenges, we introduce an end-to-end domain-specific compiler based on the MLIR/LLVM infrastructure for FDTD simulations. Our approach generates efficient and portable code optimized for diverse hardware platforms.We implement the three-dimensional FDTD kernel as operations on a 3D tensor abstraction with explicit computational semantics. High-level optimizations such as loop tiling, fusion, and vectorization are automatically applied by the compiler. We evaluate our customized code generation pipeline on Intel, AMD, and ARM platforms, achieving up to $10\times$ speedup over baseline Python implementation using NumPy.
Federica Bragone, Kateryna Morozovska, Tor Laneryd et al.
The degree of polymerization (DP) is one of the methods for estimating the aging of the polymer based insulation systems, such as cellulose insulation in power components. The main degradation mechanisms in polymers are hydrolysis, pyrolysis, and oxidation. These mechanisms combined cause a reduction of the DP. However, the data availability for these types of problems is usually scarce. This study analyzes insulation aging using cellulose degradation data from power transformers. The aging problem for the cellulose immersed in mineral oil inside power transformers is modeled with ordinary differential equations (ODEs). We recover the governing equations of the degradation system using Physics-Informed Neural Networks (PINNs) and symbolic regression. We apply PINNs to discover the Arrhenius equation's unknown parameters in the Ekenstam ODE describing cellulose contamination content and the material aging process related to temperature for synthetic data and real DP values. A modification of the Ekenstam ODE is given by Emsley's system of ODEs, where the rate constant expressed by the Arrhenius equation decreases in time with the new formulation. We use PINNs and symbolic regression to recover the functional form of one of the ODEs of the system and to identify an unknown parameter.
Jonah Ekelund, Ricardo Vinuesa, Yuri Khotyaintsev et al.
Artificial Intelligence (AI) has the potential to revolutionize space exploration by delegating several spacecraft decisions to an onboard AI instead of relying on ground control and predefined procedures. It is likely that there will be an AI/ML Processing Unit onboard the spacecraft running an inference engine. The neural-network will have pre-installed parameters that can be updated onboard by uploading, by telecommands, parameters obtained by training on the ground. However, satellite uplinks have limited bandwidth and transmissions can be costly. Furthermore, a mission operating with a suboptimal neural network will miss out on valuable scientific data. Smaller networks can thereby decrease the uplink cost, while increasing the value of the scientific data that is downloaded. In this work, we evaluate and discuss the use of reduced-precision and bare-minimum neural networks to reduce the time for upload. As an example of an AI use case, we focus on the NASA's Magnetosperic MultiScale (MMS) mission. We show how an AI onboard could be used in the Earth's magnetosphere to classify data to selectively downlink higher value data or to recognize a region-of-interest to trigger a burst-mode, collecting data at a high-rate. Using a simple filtering scheme and algorithm, we show how the start and end of a region-of-interest can be detected in on a stream of classifications. To provide the classifications, we use an established Convolutional Neural Network (CNN) trained to an accuracy >94%. We also show how the network can be reduced to a single linear layer and trained to the same accuracy as the established CNN. Thereby, reducing the overall size of the model by up to 98.9%. We further show how each network can be reduced by up to 75% of its original size, by using lower-precision formats to represent the network parameters, with a change in accuracy of less than 0.6 percentage points.
Martin Svedin, Artur Podobas, Steven W. D. Chien et al.
One of the most promising approaches for data analysis and exploration of large data sets is Machine Learning techniques that are inspired by brain models. Such methods use alternative learning rules potentially more efficiently than established learning rules. In this work, we focus on the potential of brain-inspired ML for exploiting High-Performance Computing (HPC) resources to solve ML problems: we discuss the BCPNN and an HPC implementation, called StreamBrain, its computational cost, suitability to HPC systems. As an example, we use StreamBrain to analyze the Higgs Boson dataset from High Energy Physics and discriminate between background and signal classes in collisions of high-energy particle colliders. Overall, we reach up to 69.15% accuracy and 76.4% Area Under the Curve (AUC) performance.
We design and develop a new Particle-in-Cell (PIC) method for plasma simulations using Deep-Learning (DL) to calculate the electric field from the electron phase space. We train a Multilayer Perceptron (MLP) and a Convolutional Neural Network (CNN) to solve the two-stream instability test. We verify that the DL-based MLP PIC method produces the correct results using the two-stream instability: the DL-based PIC provides the expected growth rate of the two-stream instability. The DL-based PIC does not conserve the total energy and momentum. However, the DL-based PIC method is stable against the cold-beam instability, affecting traditional PIC methods. This work shows that integrating DL technologies into traditional computational methods is a viable approach for developing next-generation PIC algorithms.
Artur Podobas, Martin Svedin, Steven W. D. Chien et al.
The modern deep learning method based on backpropagation has surged in popularity and has been used in multiple domains and application areas. At the same time, there are other -- less-known -- machine learning algorithms with a mature and solid theoretical foundation whose performance remains unexplored. One such example is the brain-like Bayesian Confidence Propagation Neural Network (BCPNN). In this paper, we introduce StreamBrain -- a framework that allows neural networks based on BCPNN to be practically deployed in High-Performance Computing systems. StreamBrain is a domain-specific language (DSL), similar in concept to existing machine learning (ML) frameworks, and supports backends for CPUs, GPUs, and even FPGAs. We empirically demonstrate that StreamBrain can train the well-known ML benchmark dataset MNIST within seconds, and we are the first to demonstrate BCPNN on STL-10 size networks. We also show how StreamBrain can be used to train with custom floating-point formats and illustrate the impact of using different bfloat variations on BCPNN using FPGAs.
Numerical simulations of plasma flows are crucial for advancing our understanding of microscopic processes that drive the global plasma dynamics in fusion devices, space, and astrophysical systems. Identifying and classifying particle trajectories allows us to determine specific on-going acceleration mechanisms, shedding light on essential plasma processes. Our overall goal is to provide a general workflow for exploring particle trajectory space and automatically classifying particle trajectories from plasma simulations in an unsupervised manner. We combine pre-processing techniques, such as Fast Fourier Transform (FFT), with Machine Learning methods, such as Principal Component Analysis (PCA), k-means clustering algorithms, and silhouette analysis. We demonstrate our workflow by classifying electron trajectories during magnetic reconnection problem. Our method successfully recovers existing results from previous literature without a priori knowledge of the underlying system. Our workflow can be applied to analyzing particle trajectories in different phenomena, from magnetic reconnection, shocks to magnetospheric flows. The workflow has no dependence on any physics model and can identify particle trajectories and acceleration mechanisms that were not detected before.