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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Applications and Techniques for Fast Machine Learning in Science

In this community review report, we discuss applications and techniques for fast machine learning (ML) in science—the concept of integrating powerful ML methods into the real-time experimental data processing loop to accelerate scientific discovery. The material for the report builds on two workshops held by the Fast ML for Science community and covers three main areas: applications for fast ML across a number of scientific domains; techniques for training and implementing performant and resource-efficient ML algorithms; and computing architectures, platforms, and technologies for deploying these algorithms. We also present overlapping challenges across the multiple scientific domains where common solutions can be found. This community report is intended to give plenty of examples and inspiration for scientific discovery through integrated and accelerated ML solutions. This is followed by a high-level overview and organization of technical advances, including an abundance of pointers to source material, which can enable these breakthroughs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRSDate not supplied

Fast Machine Learning Lidar Surrogate Simulator: Pristine Clear Sky

The simulations of lidar signals and retrievals rely on a range of optic-physical models, such as radiative transfer models, particle scattering and absorption models, along with the output data from atmospheric physical models. Integrating these different models to represent signals of a lidar system is computationally expensive, and performing backward retrievals can be complex and ambiguous. However, with the advantages of Machine Learning, there is a new potential for building effective lidar signal database linked to corresponding atmospheric profiles. For this project, we are developing a fast pre-trained neural network as the lidar surrogate simulator using simulated data for a CALIPSO-like lidar (355 nm, 532nm, and 1064nm), and a CO2 differential absorption lidar (DIAL) near 1571nm. Specifically, we utilize a long short-term memory (LSTM) model to map the relationships between atmospheric profiles (pressure, temperature, air density and CO2 mixing ratio) and lidar signals. This approach allows us to build machine learning based simulators that can reconstruct lidar signals at specific bands from MERRA reanalysis data, and perform retrievals of atmospheric profiles using lidar signals at various wavelengths. As a first step, the results show the potential of this method to establish a foundational model for sensor signals. This model offers the promise of enabling both accurate predictions and rapid retrievals, providing a more efficient approach to signal processing and analysis.

Shan Zeng↗
DOE OSTI2025

Fast Machine Learning for Quantum Control of Microwave Qudits on Edge Hardware

Quantum optimal control is a promising approach to improve the accuracy of quantum gates, but it relies on complex algorithms to determine the best control settings. CPU or GPU-based approaches often have delays that are too long to be applied in practice. It is paramount to have systems with extremely low delays to quickly and with high fidelity adjust quantum hardware settings, where fidelity is defined as overlap with a target quantum state. Here, we utilize machine learning (ML) models to determine control-pulse parameters for preparing Selective Number-dependent Arbitrary Phase (SNAP) gates in microwave cavity qudits, which are multi-level quantum systems that serve as elementary computation units for quantum computing. The methodology involves data generation using classical optimization techniques, ML model development, design space exploration, and quantization for hardware implementation. Our results demonstrate the efficacy of the proposed approach, with optimized models achieving low gate trace infidelity near $10^{-3}$ and efficient utilization of programmable logic resources.

Sanders, Flor [Columbia U.]↗
DOE OSTI2025

Leveraging structure-informed machine learning for fast steric zipper propensity prediction across whole proteomes

Predicting the amyloid fold and the propensity of peptide segments to adopt amyloid-like structures remain a challenge. However, recent progress has facilitated structure-based prediction of steric zipper propensity and the use of machine learning to accelerate the calculation of predictive models across many scientific areas. Leveraging these advances, we have developed a new approach for rapid proteome-wide assessment of zipper profiles that is informed by four million steric zipper predictions collected over ten years. This collection is used to build a machine learning model capable of rapidly predicting steric zipper propensity, and allowing for the assessment of zippers at both the protein and proteome level. Our predictions show enrichment for zipper forming segments in proteins involved in cell wall reorganization in yeast, highlighting a potential category of interest for experimental characterization. Overall, our predictive model allows for the exploration of amyloid formation across the tree of life and provides a tool for assessment of both novel and designed sequences for zipper density.

Biochemistry & Molecular Biology↗
DOE OSTI2024

Refining Fast Simulation Using Machine Learning

A growing reliance on the fast Monte Carlo (FastSim) will accompany the high luminosity and detector granularity expected in Phase 2. FastSim is roughly 10 times faster than equivalent GEANT4-based full simulation (FullSim). However, reduced accuracy of the FastSim affects some analysis variables and collections. To improve its accuracy, FastSim is refined using regression-based neural networks trained with ML. The status of FastSim refinement is presented. The results show improved agreement with the FullSim output and an improvement in correlations among output observables and external parameters.

Güngördü, Acelya Deniz↗
DOE OSTI2025

A generalizable machine learning-assisted fast Fourier transform algorithm to simulate the large strain phenomena in polycrystalline materials

Machine learning methods have shown initial promise in constitutive modeling for single crystals or homogenized polycrystals, delivering notable computational efficiency. However, existing machine learning-based constitutive models often lack generalizability, limiting their application across diverse boundary value problems. This study introduces a thermodynamics-informed artificial neural network model to accelerate rate-tangent crystal plasticity fast Fourier transform simulations for cross-scale deformation behaviors of polycrystals under complex loading. Our model integrates microstructural variability and local interactions effectively. To address local effects in each grain, we employ K-means clustering to group Gauss points within the microstructure into clusters assumed to be in similar mechanical states. This approach, based on self-clustering analysis, extends model scope from macroscopic stress response to the granular level, capturing mechanical responses and orientation evolution across grains. This reduces the number of nonlinear problems to solve, with cluster responses propagated throughout each group. The thermodynamics-based artificial neural network-extracted features are further processed using local material state clusters to account for history-dependent deformation and evolving microstructures. Additionally, representative volume element simulations with rate-tangent crystal plasticity fast Fourier transform provide reliable datasets for model training. The proposed model demonstrates high efficiency, accuracy, self-consistency, and enhanced generalizability in predicting strain–stress responses and orientation evolution at both individual grain and aggregate scales under complex loading conditions, such as biaxial tension and arbitrary loading scenarios.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Reinforcement Learning for In-Spill Optimization of the Mu2e Resonant Extraction: Compensating Non-Stationarity

We present design considerations and challenges for the fast machine learning component of a third-order resonant beam extraction regulation system being commissioned to deliver steady beam rates to the mu2e experiment at Fermilab. Dedicated quadrupoles drive the tune toward the 29/3 resonance each spill, extracting beam at kV multiwire septa. The overall Spill Regulation System consists of (1) a “slow” process using ~100-spill averages to adjust the base quad ramp infrequently, (2) a feedforward harmonic content compensator, and (3) the “fast” ML agent reacting during each ongoing spill with on-the-fly additive corrections to the sum of (1) and (2). We have demonstrated improved beam-rate steadying for a fast ML agent compared to a PID controller using a quasi-physical spill simulation, and demonstrated distillation of that simulation into a predictive surrogate model. Current work includes a data-and-training pipeline to generate data-aware surrogates with real-world dynamics, even as the dynamics shift unpredictably. The surrogates are to act as RL environments against which to train our fast ML control agents before deploying them on FPGA in the live system. Further current efforts focus on modeling and controlling beam loss around the storage ring, understanding additional available hardware inputs to the model, and the interplay of these with beam-steadying performance.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Refining fast simulation using machine learning

At the CMS experiment, a growing reliance on the fast Monte Carlo application (FastSim) will accompany the high luminosity and detector granularity expected in Phase 2. The FastSim chain is roughly 10 times faster than the application based on the GEANT4 detector simulation and full reconstruction referred to as FullSim. However, this advantage comes at the price of decreased accuracy in some of the final analysis observables. In this contribution, a machine learning-based technique to refine those observables is presented. We employ a regression neural network trained with a sophisticated combination of multiple loss functions to provide post-hoc corrections to samples produced by the FastSim chain. The results show considerably improved agreement with the FullSim output and an improvement in correlations among output observables and external parameters. This technique is a promising replacement for existing correction factors, providing higher accuracy and thus contributing to the wider usage of FastSim.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRSDate not supplied

Hierarchical screening for Li-based solid electrolytes using fast, interpretable machine-learned potentials

Li-based solid-state electrolyte materials enable safer, all-solid-state batteries but the computational search for candidates with favorable stability and Li-ion conductivity is challenging due to the size of the search space and the cost of evaluating transport properties with ab initio methods. The prohibitive cost of high-throughput screening with DFT has lead to the development of surrogate models using geometric analysis, empirical potentials, and descriptors for ionic transport. Here, I will discuss a hierarchical screening approach for identifying promising materials using a combination of density functional theory, bond-valence methods, and machine learning potentials generated with the Ultra-Fast Force Fields (UF3) framework. We show how the inexpensive bond-valence method can be used to guide the generation of training samples for machine learning, in addition to filtering candidates. Finally, we apply the hierarchical workflow to screen for ionic conductivity across a database of Li-containing compounds.

Materials discovery↗
NASA NTRSDate not supplied

Hierarchical Screening for Li-Based Solid Electrolytes Using Fast, Interpretable Machine-Learned Potentials

Li-based solid-state electrolyte materials enable safer, all-solid-state batteries but the computational search for candidates with favorable stability and Li-ion conductivity is challenging due to the size of the search space and the cost of evaluating transport properties with ab initio methods. The prohibitive cost of high-throughput screening with DFT has lead to the development of surrogate models using geometric analysis, empirical potentials, and descriptors for ionic transport. Here, I will discuss a hierarchical screening approach for identifying promising materials using a combination of density functional theory, bond-valence methods, and machine learning potentials generated with the Ultra-Fast Force Fields (UF3) framework. We show how the inexpensive bond-valence method can be used to guide the generation of training samples for machine learning, in addition to filtering candidates.

Materials discovery↗
DOE OSTI2025

Sub-microsecond Transformers for Jet Tagging on FPGAs

We present the first sub-microsecond transformer implementation on an FPGA achieving competitive performance for state-of-the-art high-energy physics benchmarks. Transformers have shown exceptional performance on multiple tasks in modern machine learning applications, including jet tagging at the CERN Large Hadron Collider (LHC). However, their computational complexity prohibits use in real-time applications, such as the hardware trigger system of the collider experiments up until now. In this work, we demonstrate the first application of transformers for jet tagging on FPGAs, achieving $\mathcal{O}(100)$ nanosecond latency with superior performance compared to alternative baseline models. We leverage high-granularity quantization and distributed arithmetic optimization to fit the entire transformer model on a single FPGA, achieving the required throughput and latency. Furthermore, we add multi-head attention and linear attention support to hls4ml, making our work accessible to the broader fast machine learning community. This work advances the next-generation trigger systems for the High Luminosity LHC, enabling the use of transformers for real-time applications in high-energy physics and beyond.

Laatu, Lauri [Imperial Coll., London]↗
DOE OSTI2023

Bayesian experimental design and parameter estimation for ultrafast spin dynamics

Abstract Advanced experimental measurements are crucial for driving theoretical developments and unveiling novel phenomena in condensed matter and materials physics, which often suffer from the scarcity of large-scale facility resources, such as x-ray or neutron scattering centers. To address these limitations, we introduce a methodology that leverages the Bayesian optimal experimental design paradigm to efficiently uncover key quantum spin fluctuation parameters from x-ray photon fluctuation spectroscopy (XPFS) data. Our method is compatible with existing theoretical simulation pipelines and can also be used in combination with fast machine learning surrogate models in the event that real-time simulations are unfeasible. Our numerical benchmarks demonstrate the superior performance in predicting model parameters and in delivering more informative measurements within limited experimental time. Our method can be adapted to many different types of experiments beyond XPFS and spin fluctuation studies, facilitating more efficient data collection and accelerating scientific discoveries.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Applying novel analytical tools for analyzing multidimensional secondary organic aerosol measurements

In the atmosphere, secondary organic aerosols (SOA) are often the major components of fine particulate matter and interact with clouds and radiation. SOA comprises a mixture of thousands of organic compounds. There is tremendous complexity and uncertainty in understanding SOA formation, since it is formed by oxidation and gas to particle conversion of a variety of sources: natural biogenic, anthropogenic (vehicles, cooking coal combustion) and biomass burning. The Aerosol Mass Spectrometer (AMS) produces multidimensional chemical information about SOA but analyzing this data to understand SOA sources relies on time consuming analyses (~months to years) such as the positive matrix factorization (PMF). PMF also becomes difficult for aircraft data where signal to noise ratio is weaker. There is a critical need to develop fast machine learning techniques that can analytically provide information about SOA sources using AMS data on the same timescales as the data is being collected (~minutes). We apply a machine learning supervised classification approach: the multinomial logistic regression to rapidly classify AMS data obtained from aircraft measurements.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Optimization with Neural Network Feasibility Surrogates: Formulations and Application to Security-Constrained Optimal Power Flow

In many areas of constrained optimization, representing all possible constraints that give rise to an accurate feasible region can be difficult and computationally prohibitive for online use. Satisfying feasibility constraints becomes more challenging in high-dimensional, non-convex regimes which are common in engineering applications. A prominent example that is explored in the manuscript is the security-constrained optimal power flow (SCOPF) problem, which minimizes power generation costs, while enforcing system feasibility under contingency failures in the transmission network. In its full form, this problem has been modeled as a nonlinear two-stage stochastic programming problem. In this work, we propose a hybrid structure that incorporates and takes advantage of both a high-fidelity physical model and fast machine learning surrogates. Neural network (NN) models have been shown to classify highly non-linear functions and can be trained offline but require large training sets. In this work, we present how model-guided sampling can efficiently create datasets that are highly informative to a NN classifier for non-convex functions. We show how the resultant NN surrogates can be integrated into a non-linear program as smooth, continuous functions to simultaneously optimize the objective function and enforce feasibility using existing non-linear solvers. Overall, this allows us to optimize instances of the SCOPF problem with an order of magnitude CPU improvement over existing methods.

24 POWER TRANSMISSION AND DISTRIBUTION↗