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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 OSTI2025

DESI Mg II Absorbers: Extinction Characteristics and Quasar Redshift Accuracy

In this paper, we study how absorption-line systems affect the spectra and redshifts of quasi-stellar objects (QSOs), using catalogs of Mg II absorbers from the early data release and first data release of the Dark Energy Spectroscopic Instrument. We determine the reddening effect of an absorption system by fitting an unreddened template spectrum to a sample of 50,674 QSO spectra that contain Mg II absorbers. We find that reddening caused by intervening absorbers (v off > 3500 km s −1 ) has an average color excess of $\overline{E(B-V)}$ = 0.04 mag. We find that the E(B − V) tends to be greater for absorbers at low redshifts, or those having Mg II absorption lines with higher equivalent widths, but shows no clear trend with v off for intervening systems. However, the $\overline{E(B-V)}$ of associated absorbers, those at v off < 3500 km s −1 , shows a strong trend with v off , increasing rapidly with decreasing v off and peaking (∼0.15 mag) around v off = 0 km s −1 . We demonstrate that Mg II absorbers impact redshift estimation for QSOs by investigating the distributions of v off for associated absorbers. We find that at z > 1.5, these distributions broaden and bifurcate in a nonphysical manner. In an effort to mitigate this effect, we mask pixels associated with the Mg II absorption lines and recalculate the QSO redshifts. We find that we can recover voff populations in better agreement with those for z < 1.5 absorbers and in doing so typically shift background QSO redshifts by Δz ≈ ± 0.005.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Lens Model Accuracy in the Expected LSST Lensed AGN Sample

Strong gravitational lensing of active galactic nuclei (AGN) enables measurements of cosmological parameters through time-delay cosmography (TDC). With data from the upcoming LSST survey, we anticipate using a sample of O(1000) lensed AGN for TDC. To prepare for this dataset and enable this measurement, we construct and analyze a realistic mock sample of 1300 systems drawn from the OM10 (Oguri & Marshall 2010) catalog of simulated lenses with AGN sources at $z<3.1$ in order to test a key aspect of the analysis pipeline, that of the lens modeling. We realize the lenses as power law elliptical mass distributions and simulate 5-year LSST i-band coadd images. From every image, we infer the lens mass model parameters using neural posterior estimation (NPE). Focusing on the key model parameters, $θ_E$ (the Einstein Radius) and $γ_{lens}$ (the projected mass density profile slope), with consistent mass-light ellipticity correlations in test and training data, we recover $θ_E$ with less than 1% bias per lens, 6.5% precision per lens and $γ_{lens}$ with less than 3% bias per lens, 8% precision per lens. We find that lens light subtraction prior to modeling is only useful when applied to data sampled from the training prior. If emulated deconvolution is applied to the data prior to modeling, precision improves across all parameters by a factor of 2. Finally, we combine the inferred lens mass models using Bayesian Hierarchical Inference to recover the global properties of the lens sample with less than 1% bias.

Venkatraman, Padmavathi [Illinois U., Urbana; KIPA↗
DOE OSTI2025

Multi-fidelity learning for interatomic potentials: low-level forces and high-level energies are all you need

The promise of machine learning interatomic potentials (MLIPs) has led to an abundance of public quantum mechanical (QM) training datasets. The quality of an MLIP is directly limited by the accuracy of the energies and atomic forces in the training dataset. Unfortunately, most of these datasets are computed with relatively low-accuracy QM methods, e.g. density functional theory with a moderate basis set. Due to the increased computational cost of more accurate QM methods, e.g. coupled-cluster theory with a complete basis set (CBS) extrapolation, most high-accuracy datasets are much smaller and often do not contain atomic forces. The lack of high-accuracy atomic forces is quite troubling, as training with force data greatly improves the stability and quality of the MLIP compared to training to energy alone. Because most datasets are computed with a unique level of theory, traditional single-fidelity (SF) learning is not capable of leveraging the vast amounts of published QM data. In this study, we apply multi-fidelity learning (MFL) to train an MLIP to multiple QM datasets of different levels of accuracy, i.e. levels of fidelity. Specifically, we perform three test cases to demonstrate that MFL with both low-level forces and high-level energies yields an extremely accurate MLIP—far more accurate than a SF MLIP trained solely to high-level energies and almost as accurate as a SF MLIP trained directly to high-level energies and forces. Therefore, MFL greatly alleviates the need for generating large and expensive datasets containing high-accuracy atomic forces and allows for more effective training to existing high-accuracy energy-only datasets. Indeed, low-accuracy atomic forces and high-accuracy energies are all that are needed to achieve a high-accuracy MLIP with MFL.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A spatiotemporally explicit and scalable indicator of intact lands across the conterminous United States, 1986–2023

Globally, ecologically intact areas are increasingly scarce. Agricultural expansion into previously uncultivated areas drives the loss of intact lands that might otherwise exhibit high levels of ecological integrity. Thus, the absence of cultivation can be an indicator of intact lands as measured from remote sensing data and thematic maps. Our objective for this study was to develop and compare tractable approaches based on remotely sensed satellite data to map spatial patterns of potentially intact lands across the conterminous U.S. (CONUS). Using annual cultivation probabilities derived from satellite observations, we classified and mapped potentially intact lands across CONUS from 1986 to 2023 at 30 m resolution. We created three maps, first by applying a constant cultivation probability threshold across CONUS, second by varying the threshold state-by-state to maximize state-level overall accuracies, and third by equalizing the state-level user's and producer's accuracies to minimize classification bias. Validation against 800,000+ independent ground samples resulted in CONUS-level overall accuracies ≥85% for the roughly 660 million ha of potentially intact land. Map accuracy varied with the proportion of potentially intact lands across regions, with the Pacific-Mountain and Great Plains regions exhibiting the highest accuracies, while Eastern CONUS exhibited a greater mix of potentially intact and non-intact lands and more moderate map accuracies. These novel maps and approaches can be adapted to different spatiotemporal extents to support conservation and production decisions ranging from species and ecosystems protection to reducing land conversion and climate mitigation.

agriculture↗
DOE OSTI2025

Simplifying activations with linear approximations in neural networks

A key step in Neural Networks is activation. Among the different types of activation functions, sigmoid, tanh, and others involve the usage of exponents for calculation. From a hardware perspective, exponential implementation implies the usage of Taylor series or repeated methods involving many addition, multiplication, and division steps, and as a result are power-hungry and consume many clock cycles. We implement a piecewise linear approximation of the sigmoid function as a replacement for standard sigmoid activation libraries. This approach provides a practical alternative by leveraging piecewise segmentation, which simplifies hardware implementation and improves computational efficiency. In this paper, we detail piecewise functions that can be implemented using linear approximations and their implications for overall model accuracy and performance gain. Our results show that for the DenseNet, ResNet, and GoogLeNet architectures, the piecewise linear approximation of the sigmoid function provides faster execution times compared to the standard TensorFlow sigmoid implementation while maintaining comparable accuracy. Specifically, for MNIST with DenseNet, accuracy reaches 99.91% (Piecewise) vs. 99.97% (Base) with up to 1.31x speedup in execution time. For CIFAR-10 with DenseNet, accuracy improves to 98.97% (Piecewise) vs. 99.40% (Base) while achieving 1.24x faster execution. Similarly, for CIFAR-100 with DenseNet, the accuracy is 97.93% (Piecewise) vs. 98.39% (Base), with a 1.18x execution time reduction. These results confirm the proposed method’s capability to efficiently process large-scale datasets and computationally demanding tasks, offering a practical means to accelerate deep learning models, including LSTMs, without compromising accuracy.

Activation function↗
DOE OSTI2025

Comparative Analysis of TCR and TCR-pMHC Complex Structure Prediction Tools

The rapid development of computational approaches for predicting the structures of T cell receptors (TCRs) and TCR-peptide-major histocompatibility (TCR-pMHC) complexes, accelerated by AI breakthroughs such as AlphaFold, has made it feasible to calculate these structures with increasing accuracy. Although these tools show great potential, their relative accuracy and limitations remain unclear due to the lack of standardized benchmarks. Here, we systematically evaluate seven tools for predicting isolated TCR structures together with six tools for predicting TCR-pMHC complex structures. The methods include homology-based approaches, general prediction tools using AlphaFold, TCR-specific tools derived from AlphaFold2, and the newly developed tFold-TCR model. The evaluation uses a post-training data set comprising 40 αβ TCRs and 27 TCR-pMHC complexes (21 Class I and 6 Class II). Model accuracy is assessed at global, local, and interface levels using a variety of metrics. We find that each tool offers distinct advantages in various aspects of its predictions. AlphaFold2, AlphaFold3, and tFold-TCR excel in overall accuracy of TCR structure prediction, and TCRmodel2 and AlphaFold2 perform well in overall accuracy of TCR-pMHC structure prediction. However, TCR-specific tools derived from AlphaFold2 show lower accuracy in the framework region than both homology-based methods and general-purpose tools such as AlphaFold, and challenges remain for all in modeling CDR3 loops, docking orientations, TCR-peptide interfaces, and Class II MHC-peptide interfaces. Furthermore, these findings will guide researchers in selecting appropriate tools, emphasize the importance of using multiple evaluation metrics to assess model performance, and offer suggestions for improving TCR and TCR-pMHC structure prediction tools.

Chemical structure↗
DOE OSTI2025

Large-scale experimental validation of thermochemical water-splitting oxides discovered by defect graph neural networks

Thermochemical water-splitting (TCH) based on 2-step thermal redox cycles in metal oxides is a promising approach to generating H 2 , but state-of-the-art (SOTA) CeO 2 has several practical limitations, which has motivated continued materials discovery efforts in this field. Here, in this study, we improve upon a SOTA defect graph neural network (dGNN) surrogate model's oxygen vacancy predictions and combine them with materials project phase diagrams to down-select and discover structurally diverse, experimentally known metal oxides whose TCH performance was previously unknown. Amongst twelve candidates selected based on our high-throughput screening and down-selection criteria, we achieved ∼80% accuracy in identifying materials with stable redox cycling and hydrogen production in stagnation flow reactor water-splitting experiments. Closer to 100% accuracy can be achieved if higher-accuracy, hybrid DFT-predicted vacancy formation energies were computed and used in lieu of the most uncertain dGNN-based screening predictions, as they correct false positives to true negatives. Notably, two discovered candidates, Sr 3 PrMn 2 O 8 and Ba 2 Fe 2 O 5 , display hydrogen yields greater than CeO 2 under specific redox conditions. In conclusion, these results demonstrate our ability to computationally predict and experimentally validate promising candidate TCH materials that have the potential to compete with CeO 2 .

08 HYDROGEN↗
DOE OSTI2024

A Nonintrusive Optical Approach to Characterize Heliostats in Utility-Scale Power Tower Plants: Camera Position Sensitivity Analysis

Optics plays a major role in the effectiveness of concentrating solar power (CSP) technologies. The nonintrusive optical (NIO) approach developed by the National Renewable Energy Laboratory uses uncrewed aircraft system (UAS)-based imaging to survey heliostats in a commercial-scale power tower CSP plant and characterize their optical errors. The image processing algorithm uses photogrammetry to calculate the camera position for each image frame, and the accuracy of the estimated optical errors is highly sensitive to the calculated camera position accuracy. In this study, we simulate a series of case studies in python to examine the impact of different parameters of the sensitivity of the camera calculation, including the number of facet corners used as control points for the photogrammetric calculation, precision error in the detected pixel locations of the facet corners in the image, and precision error of the canting and mounting positions of the facets of the heliostat. The case studies consider heliostat geometry based on three commercial designs to serve as representative examples of different possible sizes of heliostats that the NIO method could be applied to. The results show that increasing the number of control points can improve accuracy for heliostats with many facets, pixel precision has a significantly larger impact on camera calculation accuracy than facet canting and mounting errors, and the camera distance and focal length must be chosen to ensure adequate pixel accuracy on the heliostat surface depending on the size of heliostat. In conclusion, based on the results, recommendations for the allowable values of each parameter are provided to achieve the required NIO optical error estimation accuracy depending on the size of heliostat.

14 SOLAR ENERGY↗
DOE OSTI2026

Reducing the Cost of CCSD Basis Set Extrapolation in Ab Initio Computational Thermochemistry

Here, a series of approximations to CCSD contributions in computational model chemistries is presented in the context of kcal mol –1 , kJ mol –1 , and 20 cm –1 theoretical predictions of total atomization energies, benchmarked within the HEAT+CH 4 test suite. A specific set of circumstances where MP2, without empirical scaling, may be used as an effective intermediate in the first two of these accuracy ranges was determined. However, SDQ-MP4, a method long used in pursuit of kcal mol –1 accuracy but relatively unstudied in the subchemical accuracy community, offers significant improvement over the quality of MP2 as a basis-set intermediate at significantly reduced cost compared to CCSD. Given this, we argue for SDQ-MP4 as the de facto CCSD basis-set intermediate in sub-chemical accuracy calculations when CCSD in a desired basis set becomes unaffordable. We additionally report on a “CBS-like” scheme, where MP2 and SDQ-MP4 are used in conjunction to create a “cheap” three-part approximation of large CCSD basis set limits. The data for the CCSD approximation schemes are organized in such a way that model chemistry developers can locate an analog of their current approach for the CCSD basis set limit and explore alternative intermediates that either decrease computational cost or increase computational accuracy. We also show, for a handful of molecules, that SDQ-MP4 shows promise as an effective basis-set intermediate for harmonic and fundamental frequency computations, allowing for zero-point corrections of nearly CCSD(T)/ANO1 quality using simple composite methods that only require CCSD(T)/ANO0.

Thorpe, James H. [Argonne National Laboratory (ANL↗
DOE OSTI2026

Evaluating Limits of Machine Learning-Assisted Raman Spectroscopy in Classification of Biological Samples

Machine learning (ML)-assisted Raman spectroscopy has become a powerful analytical tool for the classification and identification of analytes; however, technical challenges impacting its detection accuracy have not been thoroughly investigated. This study explores experimental factors affecting classification performance. Among the evaluated ML models, ML algorithms show minimal impact on classification accuracy. Instead, experimental factors, including spectral similarity between tested samples and data quality, dominate detection performance. Increases in spectral noise and spectral similarity significantly reduce classification accuracy. In well-controlled samples with low experimental noise, ML-assisted Raman spectroscopy can discriminate lipid mixtures with a composition difference of 1.85 mol %. To assess the effect of biological heterogeneity, we analyzed single-cell Raman spectra from Saccharomyces cerevisiae strains carrying single, double, or triple gene mutations. Intrinsic cell-to-cell variability introduced substantial spectral differences, severely reducing the accuracy of multiclass classification of these genetically similar strains at the single-cell level. Averaging Raman spectra across multiple cells improved classification accuracy by reducing this spectral variability. We also assess the effectiveness of transfer learning across different Raman spectrometers, specifically by applying an ML model trained on one instrument to another Raman spectrometer. Transfer learning can be improved with proper instrument calibration, highlighting the importance of instrument standardization. Overall, our results demonstrate that data quality and spectral similarity are the primary bottlenecks in ML-assisted Raman spectroscopy. Careful attention to sample preparation, data acquisition, measurement conditions, and instrument calibration is critical to achieving robust and reliable classification performance.

Fungi↗
DOE OSTI2026

NLML: A Deep Neural Network Emulator for the Exact Nonlinear Interactions in a Wind Wave Model

Nonlinear wave interactions describe the resonant energy transfer between wave components, playing a fundamental role in the evolution of ocean wave spectra. Nonlinear wave interactions significantly influence wave growth and development, making them essential for accurate wave modeling. However, resolving the full six-dimensional Boltzmann integral of the exact nonlinear wave interactions (Webb-Resio-Tracy method, WRT) is computationally expensive, limiting its application in real-time operational wave forecasting and for research purposes. Current approximations, such as the Discrete Interaction Approximation (DIA), prioritize computational speed over accuracy, resulting in significant errors in wave mean parameters. Here, we introduce NLML, a machine learning (ML) emulator designed to approximate the exact nonlinear wave interactions within WAVEWATCH III (WW3), with the goal of achieving the accuracy of WRT while maintaining the stability and computational speed of DIA. By leveraging GPU capabilities such as half precision inference, we achieved substantial speedups, up to 136x mathematical equation faster than the WRT and only a modest 1.04x mathematical equation slowdown relative to DIA, while achieving 2x mathematical equation the accuracy of DIA in global wave spectral energy and mean wave parameters, with up to 7x mathematical equation higher accuracy in some regions. Unlike previous ML approaches, NLML maintained inherent stability throughout model integration in a standalone, year-long WW3 simulation, without requiring additional constraints. Our new ML parameterization bridges the gap between accuracy and efficiency, offering a promising alternative for improving wave modeling in operational settings and research purposes.

16 TIDAL AND WAVE POWER↗
DOE OSTI2025

Unsupervised Image-Based Classification of Corrosion Severity in Automobile Engine Connecting Rods

Corrosion in engine connecting rods is a critical issue in the automotive industry, potentially leading to catastrophic engine failure, monetary losses, and safety hazards. The labor shortage in the industry further emphasizes the need for fast, accurate, and automated corrosion detection methods to ensure appropriate surface treatments can be applied to restore component integrity. We present an unsupervised image-based framework for classifying corrosion severity in automobile engine connecting rods using short-wave infrared (SWIR) and telecentric grayscale imaging. We employ the structural similarity index measure (SSIM) as a dissimilarity metric and the k-medians clustering algorithm for classification. Our algorithm achieves an overall accuracy of 80.64% for SWIR images, with 100% accuracy in classifying highly corroded samples. For grayscale images, the method attains an overall accuracy of 77.42%, with 90.91% accuracy for highly corroded samples. The method’s ability to work with different imaging modalities and its high accuracy in identifying severe corrosion cases make it a promising tool for automated corrosion assessment in the automotive industry, potentially improving efficiency and safety in engine component maintenance.

42 ENGINEERING↗
DOE OSTI2024

Preserving Superconvergence of Spectral Elements for Curved Domains

Spectral element methods (SEM), extensions of finite element methods (FEM), have emerged as significant techniques for solving partial differential equations in physics and engineering. SEM can potentially deliver superior accuracy due to the potential superconvergence in nodal solutions for well-shaped tensor-product elements. However, the accuracy of SEM often degrades in complex geometries due to geometric inaccuracies near curved boundaries and the loss of superconvergence with simplicial or non-tensor-product elements. To overcome the first issue, we propose using geometric refinement, which both refines the mesh near high-curvature regions and increases the degree of geometric basis functions. We show that when using mixed-element meshes with tensor-product elements in the interior of the domain, curvature-based geometric refinement near boundaries can improve the accuracy of the interior elements by reducing pollution errors and preserving the superconvergence in nodal solutions. To address the second issue, we introduce ApSEM, a post-processing technique using the adaptive extended stencil finite element method (AES-FEM) to recover the accuracy near the curved boundaries. The combination of curvature-based geometric refinement and accurate post-processing offers an effective and easier-to-implement alternative to methods reliant on exact geometries. We demonstrate our techniques by solving the convection-diffusion equation in 2D and 3D and show up to two orders of magnitude of improvement in the solution accuracy, even when the elements are poorly shaped near boundaries. We also show the efficiency of ApSEM as it can recover superconvergence in nodal solutions without drastically increasing the computational cost.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

SSTDR and FDR Detection of Un-Energized and Energized Cable Anomalies Including Thermal Degradation Using Machine Learning

Historically, cables are initially qualified for nuclear power plant use for 40 years. As plants extend their operating license to 60 and 80 years, continued use of these cables must shift to a performance-based approach since it is cost prohibitive to completely replace cables that are likely still capable of performing their design function. A variety of cable tests are available and are commonly applied during outages when the cables can be taken out of service. Frequency domain reflectometry (FDR) is one of these test methods that is being more broadly accepted and used because it not only detects anomalies along the cable with a low-voltage signal that does not stress the cable insulation, but the technique also locates the anomalies. This supports follow-up local inspection and local repair or partial replacement of a damaged cable segment. Currently, FDR testing is only applied to cables that are taken out of service since the test instrument would be damaged by operational voltages. A related technology that has found some acceptance in the aircraft and rail industry is spread spectrum time domain reflectometry (SSTDR). This technology has been implemented with a custom commercial instrument by LiveWire Innovation that is designed to operate on live cables up to 1000 volts and with a bandwidth of 48 MHz. Initial evaluation by the Pacific Northwest National Laboratory (PNNL) of the Live Wire system indicated that a broader bandwidth (BW) SSTDR may be better for many kinds of flaws. This led PNNL to develop an SSTDR laboratory instrument suitable for tests up to 500 MHz bandwidth. Testing on energized cables is also desirable for online monitoring systems so an inductive clamshell coupler was developed that allows energized cables to be tested up to at least 5 kV and likely higher voltage levels. Dielectric spectroscopy and tan delta testing plus various laboratory destructive tests were included in this data acquisition campaign directed to feed a machine learning (ML) study. With these kinds of developments, online energized cable tests may be possible with industrial adoption of such hardware advances but it will be completely impractical to have highly skilled data analysts continually examine these complex signals for indications of damage or compromised conditions. If online testing is to be implemented in new test hardware, it must be accompanied by software that can interpret the signals and alert plant operators of changing or degraded conditions. The thermally aged, shielded cable investigated here was separately treated for ML analysis. Visual analysis of electrical data showed generally increasing peaks where the cable entered and exited the oven. These peaks were not exactly aligned with expected locations, but these differences were attributed to velocity of propagation calibration errors. Only supervised ML was applied to the thermally aged data as this data was only available shortly before the committed publication date of this report. The supervised ML was structured to divide the 0 to 70-day responses as ‘normal’ from 0 to 35 days or ‘anomalous’ from 36 to 70 days, based on cable tensile elongation at break (EAB) insulation characterization. Using 80% of the data for training and 20% for testing, the supervised ML predicted normal versus anomalous was 70% accurate. Important conclusions include: • Accuracy to predict the presence of cable damage is improved from the 2023 effort by more training data. Weighted accuracies for comparisons among the instruments ranged from 67 to 89 % for unsupervised ML and 71 to 99% for supervised ML. • Based on the synthetic data tests, the unsupervised models are more generalizable to unseen anomalies. The Multi-Layer Perceptron classifier (MLP) model reported as high as 99.7% accuracy on the test data, but this dropped to 58.3% when tested on the synthetic data. In contrast, the unsupervised Pointwise model only achieved 89.7% accuracy on the experimental data but reported 78.3% accuracy on the synthetic data. • The best anomaly indicators are higher frequency (400 MHz BW) FDR data. Other tests may be interesting but for this study, this was the best predicter.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗