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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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DOE OSTI2025

CryoTEN: efficiently enhancing cryo-EM density maps using transformers

Abstract Motivation Cryogenic electron microscopy (cryo-EM) is a core experimental technique used to determine the structure of macromolecules such as proteins. However, the effectiveness of cryo-EM is often hindered by the noise and missing density values in cryo-EM density maps caused by experimental conditions such as low contrast and conformational heterogeneity. Although various global and local map-sharpening techniques are widely employed to improve cryo-EM density maps, it is still challenging to efficiently improve their quality for building better protein structures from them. Results In this study, we introduce CryoTEN—a 3D UNETR++ style transformer to improve cryo-EM maps effectively. CryoTEN is trained using a diverse set of 1295 cryo-EM maps as inputs and their corresponding simulated maps generated from known protein structures as targets. An independent test set containing 150 maps is used to evaluate CryoTEN, and the results demonstrate that it can robustly enhance the quality of cryo-EM density maps. In addition, automatic de novo protein structure modeling shows that protein structures built from the density maps processed by CryoTEN have substantially better quality than those built from the original maps. Compared to the existing state-of-the-art deep learning methods for enhancing cryo-EM density maps, CryoTEN ranks second in improving the quality of density maps, while running >10 times faster and requiring much less GPU memory than them. Availability and implementation The source code and data are freely available at https://github.com/jianlin-cheng/cryoten.

Biochemistry & Molecular Biology↗

DOE OSTI2024

The development of thermodynamically consistent and physics-informed equation-of-state model through machine learning

Ab initio molecular dynamics (AIMD) simulations have become an important tool used in the construction of equations of state (EOS) tables for warm dense matter. Due to computational costs, only a limited number of system state conditions can be simulated, and the remaining EOS surface must be interpolated for use in radiation-hydrodynamic simulations of experiments. In this work, we develop a thermodynamically consistent EOS model that utilizes a physics-informed machine learning approach to implicitly learn the underlying Helmholtz free-energy from AIMD generated energies and pressures. The model, referred to as PIML-EOS, was trained and tested on warm dense polystyrene producing a fit within a 1% relative error for both energy and pressure and is shown to satisfy both the Maxwell and Gibbs–Duhem relations. In addition, we provide a path toward obtaining thermodynamic quantities, such as the total entropy and chemical potential (containing both ionic and electronic contributions), which are not available from current AIMD simulations.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

hls4ml: A Flexible, Open-Source Platform for Deep Learning Acceleration on Reconfigurable Hardware

We present hls4ml, a free and open-source platform that translates machine learning (ML) models from modern deep learning frameworks into high-level synthesis (HLS) code that can be integrated into full designs for field-programmable gate arrays (FPGAs) or application-specific integrated circuits (ASICs). With its flexible and modular design, hls4ml supports a large number of deep learning frameworks and can target HLS compilers from several vendors, including Vitis HLS, Intel oneAPI and Catapult HLS. Together with a wider eco-system for software-hardware co-design, hls4ml has enabled the acceleration of ML inference in a wide range of commercial and scientific applications where low latency, resource usage, and power consumption are critical. In this paper, we describe the structure and functionality of the hls4ml platform. The overarching design considerations for the generated HLS code are discussed, together with selected performance results.

FOS: Computer and information sciences↗

DOE OSTI2025

hls4ml: A Flexible, Open-Source Platform for Deep Learning Acceleration on Reconfigurable Hardware

Schulte, Jan-Frederik [Purdue U.] (ORCID:000000034↗

DOE OSTI2024

Deep Image Prior Enabled Full Waveform Inversion (Final Technical Report)

MS Student Naveen Gupta worked on the problem of full waveform inversion (FWI) using neural networks as shown in Figure 1. Our goal was to learn a neural network to represent the subsurface velocity model, which when fed into the FWI module (implemented using a numerical forward model of wave equations) produces amplitude estimates that match with ground-truth observations of amplitude. We used neural networks to solve the inverse problem of estimating velocity distributions for a given seismic amplitude data such that, once trained, our neural network model can generate a distribution of velocity profiles for different random vectors fed as inputs to the neural network model.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2019

"Sensor Web Evolution - Webs of Webs for NASA Science - Focus on small Uninhabited Aerial Systems (sUAS)"

This paper will describe the evolution of information collection, derivation and delivery mechanisms in webs of NASA sensor webs, with a focus on recent advancements in small Uninhabited Aerial Systems (sUAS). I will discuss the movement to "Fog Computing", also known as Edge Computing. Fog Computing facilitates the distribution of common operations and networking between edge devices and cloud computing facilities, optimizing the production of actionable intelligence. Initially, sUASs utilized onboard data collection as standard, with minimal data downloaded directly. Information products were derived in conventional computational environments, generally desk top computers, and information products made available to the Science Community in weeks or months. With the increased availability, and increasingly lower costs, of beyond line of sight (BLOS) satellite based communication, transmission rates and data volumes increased, and processing migrated to Cloud based services. Contemporary sUASs are moving some of that information product derivation to on vehicle services, and are creating a distributed Cloud/Fog environment. I will describe the technological advances that have made this possible, including low power multi-core Central Processing Units (CPU), and, more recently, the availability of high end Graphical Processing Units (GPU) that consume only a few watts. Intelligent system software, leveraging these hardware advances, finally allows for information product generation on-board, rather than simple data collection. Additionally, intelligent flight control systems now support mutual vehicle to vehicle collaboration, allowing sUASs to create ad-hoc sensor webs on demand, as required. Also discussed will be the lessons learned by the Authors' development of data systems for NASA's large High Altitude Long Endurance (HALE) UASs like Predator and Global Hawk, and how those lessons are being applied to sUAS development. This paper will focus on application, rather a deep dive into the technology, and will highlight improving data management through these new technologies.

Sensor Web↗

NASA NTRSDate not supplied

Multiscale Modeling of Reconstructed Tricalcium Silicate using NASA Multiscale Analysis Tool

To study microstructure characteristics of cementitious materials hydrated in space; previously, cement binder formations were processed under microgravity conditions and was further compared against ground-based experiments. For accurate estimation of process-structure-property linkage, particularly on samples hydrated in the microgravity environment, it is desired to have a high-fidelity volumetric representation of the microstructure. However, owing to small sample size and high porosity of the space-returned samples, conventional experimental characterization techniques are not viable. Hence, a deep learning-based reconstruction algorithm was employed to obtain high fidelity 3D volumes from sparse high resolution 2D Scanning Electron Microscopy (SEM) images, as inputs to micromechanics-based modeling. This machine learning-based reconstruction methodology validated against low-order statistical descriptors, captured the microstructural topology of both sample types (ground, 1g and microgravity, μg). Due to the lack of gravity, hydration products of the samples processed in space differed from those processed-on ground. Such AI-generated virtual samples were analyzed in a multiscale recursive micromechanics approach using the NASA Multiscale Analysis Tool (NASMAT). Here, we present a methodology to rapidly integrate and evaluate these AI-generated volumes in NASMAT. The synthesized microstructural volumes are directly employed as Representative Volume Elements (RVEs) to preserve the fidelity (1 pixel = 0.54 m). Invariably, analysis of such largescale problems (5123 voxels) requires huge amount of computational resources. By taking advantage of the NASMAT architecture, we also focused on systematic multiscale integration of these AI-reconstructed virtual volumes to reduce the computational demands. In this work, this methodology is demonstrated on the ground-based, 1g samples. The estimated stiffness value of 15.90 GPa is comparable to experimentally obtained modulus of hydrated tricalcium silicate sample. The workflow presented here paves the way for utilizing the NASMAT tool to perform multiscale analyses of other multi-phase material systems using either 3D virtual datasets synthesized using AI or obtained via micro-CT.

Machine Learning↗

DOE OSTI2026

NanoPSD: A software for automatic detection of Nano-Particle Shape Distribution in electron microscopy images

Accurate quantification of the size and morphology of nanoparticles from electron microscopy (EM) images is essential to understand growth mechanisms, surface reactivity, and functional behavior in nanoscale materials. Manual analysis remains slow, subjective, and difficult to reproduce in large datasets. We introduce NanoPSD (Nano-Particle Shape Distribution), an open-source and fully automated framework for quantitative particle detection and morphology analysis from EM images. NanoPSD integrates adaptive contrast enhancement, polarity-agnostic scale-bar detection, Optical Character Recognition (OCR)-based calibration, and classical segmentation via Otsu thresholding with morphological refinement. Particle contours are used to extract geometric descriptors, including equivalent circular diameter, aspect ratio, circularity, and solidity, enabling automated classification into spherical, rod-like, and aggregate morphologies. The framework supports both single-image and batch processing, generating publication-quality visualizations, LaTeX-ready tables, and structured comma-separated values (CSV) datasets. As a demonstration, we applied NanoPSD to plasma-synthesized nanoparticle samples diagnosed via transmission electron microscopy (TEM). The code produced statistically robust size and morphology distributions spanning a few to tens of nanometers with minimal user supervision. The pipeline demonstrates high reproducibility and scalability, processing large image collections with consistent calibration and output formatting. Its modular design enables seamless integration of future deep-learning-based segmentation models, providing a pathway toward intelligent, data-driven electron microscopy analysis.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

UASs in the VOG/Edge/FOG Sensor Web Environment

This paper will describe the evolution of information collection, derivation and delivery mechanisms in sensor webs utilizing Uninhabited Aerial Systems (UAS).We will discuss the movement to "Fog Computing", also known as Edge Computing. Fog Computing facilitates the distribution of common operations and networking between edge devices and cloud computing facilities, optimizing the production of actionable intelligence. Initially, UASs utilized onboard data collection as standard, with minimal data downloaded directly. Information products were derived in conventional computational environments, generally desk top computers, and information products made available to the Science Community in weeks or months. With the increased availability, and increasingly lower costs, of beyond line of sight (BLOS) satellite based communication, transmission rates and data volumes increased, and processing migrated to Cloud based services. Contemporary UASs are moving some of that information product derivation to on vehicle services, and are creating a distributed Cloud/Fog environment. The Author will describe the technological advances that have made this possible, including low power multi-core Central Processing Units (CPU), and, more recently, the availability of high end Graphical Processing Units (GPU) that consume only a few watts. Intelligent system software, leveraging these hardware advances, finally allows for information product generation on-board, rather than simple data collection. Additionally, intelligent flight control systems now support mutual vehicle to vehicle collaboration, allowing UASs to create ad-hoc sensor webs on demand, as required. Also discussed will be the lessons learned by the Authors' development of data systems for NASA's large High Altitude Long Endurance (HALE) UASs like Predator and Global Hawk, and how those lessons are being applied to other UAS development This paper will focus on applications, rather a deep dive into the technology, and will highlight improving data management through these new technologies.

UAS↗

DOE OSTI2025

A hybrid numerical and machine learning framework for evaluating the performance of a 780 cm 2 aqueous organic redox flow battery

Aqueous organic redox flow battery (AORFB) is a promising cost-competitive technology for large-scale energy storage. Among existing work, the dihydroxyphenazine (DHP)-based AORFB has demonstrated high energy density and low capacity degradation in 10 cm2 cells during lab tests. However, its commercial-scale performance in more complex environments remains unknown, posing a barrier for commercialization. To address this gap, this work presents a comprehensive performance evaluation of a 780 cm 2 DHP-based AORFB by combining physics-based numerical model, machine learning (ML)-based surrogate models, and ML-derived sensitivity quantification. Specifically, we first select 12 key battery parameters that include 10 physicochemical quantities and 2 operation quantities, then select 6 performance metrics that include energy efficiency (EE), discharging capacity, charging energy, and power losses due to concentration, activation, and ohmic over-potentials. With such selection, 12800 combinations of the 12 parameters are subsequently generated using the Latin Hypercube Sampling method. These combinations, together with 38 pre-defined State of Charge, are then integrated to a validated AORFB model developed in COMSOL to compute the performance metrics. With both input parameters and performance metrics, 60 deep neural network (DNN) surrogate models are then trained to approximate the relationship between the 10 physicochemical quantities and 6 performance metrics at each flow rate and current density. Sensitivity scores are then calculated based on the DNN models. Two additional sensitivity analysis tools, i.e., MARS, and SHAP, are also used to cross-validate the sensitivity scores from the DNN. The results demonstrate that 1) the standard potential ranks the first in controlling EE and charging energy, 2) the membrane conductivity is most critical for power loss and EE, and 3) specific area and reaction rate control activation power loss.

25 ENERGY STORAGE↗

DOE OSTI2024

Deep Learning for Full Waveform Inversion of Elastic Active-Source Seismic Data to Estimate P-Wave Velocity Models

Seismic imaging methods are critical for Global Security and Energy & Homeland Security missions and activities that rely on subsurface characterization, but traditional methods remain computationally expensive and require significant labor hours and expertise to execute. Within the past few years, machine learning (ML), namely deep learning (DL), has been used to develop data-driven end-to-end full waveform inversion (FWI) methods to estimate 2D P-wave velocity (Vp) models in a fraction of the time as conventional FWI. These methods, however, are trained on simplistic acoustic wave seismic data and Vp models that are not realistic nor representative of real-world observations, leaving a large gap between the state-of-the-art and deployable, feasible, and practical DL FWI methods. Here, we generate a synthetic active-source, 3D, elastic wave seismic data set and a variety of Vp models with realistic geologic structure for training DL FWI methods. We evaluate six different methods that have performed well for acoustic DL FWI or medical imaging tasks using our more realistic dataset. We find that these six trained models do not match the performance of published acoustic end-to-end DL FWI methods, indicating more training data may be needed, physics may need to be incorporated to achieve good accuracy at the sacrifice of the end-to-end advantage, and/or novel methods need to be developed to enable end-to-end DL FWI methods to perform well for real-world seismic data.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2025

Computationally efficient models for aqueous organic redox flow batteries

The rising usage of intermittent energy has garnered the need for large scale energy storage systems. Redox flow batteries (RFB) based energy storage system shows promising potential. Numerical simulations and machine learning approaches have been widely used to study RFB performance. The development of autonomous material discovery framework and digital twin of energy storage system usually needs to query cell performance through fast response models. In this study, two computationally efficient models are introduced: a physics-based analytical flow battery model (EZBattery), and a machine learning operator model (Deep Operator Network, denoted by DeepONet). Both models can provide cell performance near instantly, and prediction accuracy was systematically examined on an application of evaluating the performances of a 780 cm 2 aqueous organic redox flow battery (AORFB), using potential anolyte candidates in dihydroxyphenazine (DHP)-based family of organic materials. A validated computationally expansive 3-dimensional multi-physics finite element model by COMSOL was used as the ground truth and provided the training data set for the DeepONet. 1280 samples were generated with 10 properties to mimic the different possible anolyte candidates, and the cell performances were evaluated under 10 different combined operating conditions. The accuracy comparisons for the two computationally efficient models show that both models can provide comparable accuracy in predicting cell charging/discharging voltage curves. DeepONet can provide slightly higher overall accuracy than EZBattery with faster calculation speed, but highly relies on the training dataset. EZBattery does not need a training dataset and can provide interpretable physics-based explanations of the results, while being more flexible to adjust to adapt any different cell designs, flow battery architectures, and electrolyte materials.

Analytical model↗

DOE OSTI2026

Data-based filtered dissipation rate modelling for multi-modal turbulent combustion: evaluating a priori model generalizability

Manifold-based models offer a computationally efficient alternative to directly transporting the thermochemical state in computational simulations of turbulent reacting flows, projecting the high-dimensional thermochemical state-space onto a low-dimensional manifold. Recent efforts have yielded a manifold-based model applicable to multi-modal combustion, enabling reconstruction of the thermochemical state from solutions to two-dimensional manifold equations in mixture fraction and generalized progress variable that are parameterised by three scalar dissipation rates. In coarse-grained simulations such as Large Eddy Simulation (LES), closure of the multi-modal manifold equations and subfilter variances/covariance requires closure of three filtered scalar dissipation rates. Here, the present work adopts a data-based approach, providing closure for the three filtered scalar dissipation rates via deep neural networks (DNNs). High-fidelity datasets corresponding to an autoigniting n-dodecane jet flame and a bluff body swirl-stabilized confined lifted spray flame of two aviation fuels (Jet-A and C1) with different ignition propensities are leveraged to generate training data that spans a diverse range of thermodynamic conditions and combustion modes, including low- and high-temperature ignition regimes in addition to premixed and nonpremixed behaviour. A final DNN model is trained to enforce inherent physical constraints by learning nonlinear functional transformations of the three filtered scalar dissipation rates. The generalizability of this constrained DNN model is demonstrated a priori via conditional statistics evaluated on the lifted spray flame with C1–a configuration that had not been included in the training data. Excellent DNN agreement with conditional DNS statistics is observed, and integrated gradients are computed to identify the most sensitive input variables. The similarity of the marginal PDFs of the most informative input variables and outputs across configurations are quantified via the Wasserstein metric, demonstrating that data-based models may successfully generalize to unseen parametric conditions so long as the most informative input variables share similar distributions across training and testing datasets.

Data-based modelling↗

NASA NTRS2023

Toward Physics-informed Neural Networks for 3D Multi-layer Cloud Mask Reconstruction

Three-dimensional (3D) cloud retrievals are critical for understanding their impact on climate and other applications such as aviation safety, weather prediction, and remote sensing. However, obtaining high-resolution and accurate vertical representation of clouds remains unsolved due to the limitations imposed by satellite instrumentation, viewing conditions, and the complexity of cloud dynamics. Cloud masks are essential for comprehending various cloud vertical properties, but deriving accurate 3D cloud masks from 2D satellite imagery data is a challenging task. To tackle these challenges, we introduce a physics-informed loss function for training deep learning models that can extend 2D cloud images into 3D cloud masks. The proposed loss, called CloudMask Loss, is composed of two domain knowledge-informed loss terms: one for evaluating cloud position and thickness, and the other for measuring the number of layers. By combining these loss terms, we improve the trainability of the deep learning models for more accurate and meaningful results. We apply the proposed loss function to different neural networks and demonstrate significant improvements in multi-layer cloud mask reconstruction. Utilizing the same neural network architecture, our proposed loss outperforms standard binary crossentropy loss in terms of multi-layer cloud classification accuracy, number of layers accuracy, and thickness mean absolute error (MAE). The proposed loss function can be readily integrated into various neural network architectures, resulting in substantial performance gains in 3D cloud mask generation.

multi-layer clouds↗

DOE OSTI2025

Aspen Open Jets: unlocking LHC data for foundation models in particle physics

Foundation models are deep learning models pre-trained on large amounts of data which are capable of generalizing to multiple datasets and/or downstream tasks. This work demonstrates how data collected by the CMS experiment at the Large Hadron Collider can be useful in pre-training foundation models for HEP. Specifically, we introduce the AspenOpenJets (AOJs) dataset, consisting of approximately 178 M high p T jets derived from CMS 2016 Open Data. We show how pre-training the OmniJet-α foundation model on AOJs improves performance on generative tasks with significant domain shift: generating boosted top and QCD jets from the simulated JetClass dataset. In addition to demonstrating the power of pre-training of a jet-based foundation model on actual proton–proton collision data, we provide the ML-ready derived AOJs dataset for further public use.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Identifying Outliers in AI-based Image Compression

Image compression using artificial intelligence (AI) is becoming increasingly prevalent across various fields, including scientific research. Scientific instruments can generate hundreds of images per second, and effectively compressing these images with high compression ratios is crucial for facilitating scientific discoveries. However, automatically detecting outlier cases, where compression may not have succeeded or where interesting scientific phenomena are present, poses a significant challenge. To address this, we have developed a methodology based on unsupervised machine learning techniques for detecting outlier compressed images. This methodology utilizes metrics such as peak signal-to-noise ratio (PSNR), structural similarity index measure (SSIM), structural texture similarity index measure (STSIM), and deep image and structural texture similarity index (DISTS). We have evaluated our methodology on several unlabeled datasets, including microscopy and x-ray images, and have successfully identified multiple outlier images using our proposed approach. Furthermore, our approach has enabled us to identify image semantics that are valuable for post-experiment analysis by scientists.

Data Analysis↗

DOE OSTI2024

Tokamak edge localized mode onset prediction with deep neural network and pedestal turbulence

Abstract A neural network, BES-ELMnet, predicting a quasi-periodic disruptive eruption of the plasma energy and particles known as edge localized mode (ELM) onset is developed with observed pedestal turbulence from the beam emission spectroscopy system in DIII-D. BES-ELMnet has convolutional and fully-connected layers, taking two-dimensional plasma fluctuations with a temporal window of size 128 µ s and generating a scalar output which can be interpreted as a probability of the upcoming ELM onset. As approximately labeled inter-ELM broadband ( 15 kHz ⩽ f ⩽ 150 kHz ) fluctuations are given to the network, BES-ELMnet learns by itself ELM-related precursors arising before the onsets through supervised learning scheme. BES-ELMnet achieves the gradually increasing ELM onset probabilities between two consecutive ELMs during the inter-ELM phases and can forecast the first ELM onsets which occur after the high confinement mode transition. We further investigate the network generality in terms of the selected frequency band to ensure the use of BES-ELMnet for various operation regimes without changing the trained architecture. Therefore, our novel prediction method will enhance a proactive high confinement mode control of fusion-grade plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2020

Building a standardized Observing System Simulation Experiment (OSSE) framework for Mars

We advocate that the Decadal Survey recommends the NASA Science Mission Directorate to develop a rigorous Observing System Simulation Experiment (OSSE) framework for Mars, to optimize future atmospheric observations. Atmospheric conditions on Mars are a potential hazard source for landing missions. Errors in the estimates of atmospheric density profiles, inadequate knowledge of wind vertical structure and dust concentration as a function of height are likely causes of uncertainty at the landing site on the order of kilometers. An operational real-time weather forecasting capability for Mars would reduce such uncertainties, carrying enormous benefits to future robotic missions, and would be an invaluable prerequisite for human missions.A real-time forecasting capability relies upon three fundamental components: a critical mass of observing systems, a data assimilation system (DAS), and a global forecast model. The DAS allows the model to ingest the data effectively, optimizing the observational information content,and transforming them into a gridded representation of the atmosphere at a given time, called an ‘analysis’. The analysis is the best estimate of the atmospheric state for that time, and also represents a set of ‘initial conditions’ from which a global model can be initialized, to predict a future state of the atmosphere. The connection between analysis and forecast represents the foundation of modern weather forecasting. However, from the point of view of a forecast system,not all observations are equally impactful, partially because of the problem of “observational error correlation”, one important research topic in data assimilation development. For the Earth, partly due to the spontaneous and deregulated development of observations and forecast capabilities worldwide for more than half a century,the use of observations in contemporary operational forecast systems is suboptimal, with many potentially useful data being underutilized. On the contrary, Mars atmospheric scientists are in the unique situation of designing the next-generation observing systems by learning from the experience gathered on the Earth, so as to assure that the future instruments are specifically optimized to give the maximum benefit to a future weather forecast capability.An immensely powerful tool that has been firmly established by atmospheric scientists on the Earth is represented by a properly designed OSSE framework. A realistic OSSE framework cannot only quantify the benefit of future data types, be them surface based or space borne, but can also help design and optimize an entire observational network. Furthermore, OSSEs can provide deep insights into an atmosphere’s behavior, by addressing conceptual problems of its intrinsic predictability and delineating the regions or features of the atmosphere which are more sensitive to additional data and would benefit from a denser sampling. The difficulties posed by OSSEs are fundamentally different for Earth and Mars. For Earth, the enormous data volume imposes a tremendous constraint on any innovation in the observing systems: it is very hard for a single sensor to impact the skill. For Mars, the problem is the opposite: almost any additional instrument will exert some impact. However, OSSEs can help to evaluate the cost/benefit for every sensor and suggest optimal data configuration and density.The purpose of this white paper is to provide an introduction to a rigorously designed OSSE framework, explain the underlying problems and challenges, and engage the Mars community to collaborate with Earth Atmospheric scientists in order to develop a joint-OSSE framework for Mars with the largest consensual basis possible. An OSSE infrastructure would increase the understanding of the Martian atmosphere, would help NASA to optimize instrument specifications and orbit choice, providing the maximium benefit for a given expenditure of resources, and could even help establishing a roadmap for a future real-time weather forecasting capability.

Oreste Reale↗