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DOE OSTI2022

Machine learning reveals factors that control ion mobility in anti-perovskite solid electrolytes

Solid-state batteries are projected to exhibit improved energy densities and safety compared to liquid-electrolyte-based systems. Consequently, the development of solid electrolytes that can conduct cations at rates comparable to that of liquid electrolytes is an active area of research. To facilitate this search it is desirable to understand the chemical and structural features that control ion transport through a crystalline lattice. Here, machine learning (ML) is used to identify features that influence ion mobility in solids, quantify the relative importance of those features, and demonstrate how the variation of individual features alters ion mobility. Adopting the anti-perovskite lattice as a model system, ML algorithms were trained to predict migration barriers from a data set containing hundreds of barriers calculated using density functional theory. In this study, more than 10 6 feature sets of non-redundant descriptors were evaluated for their ability to predict migration barriers. The present analysis correctly reiterates the importance of several features that are known to influence mobility – for example, anion polarizability – but also identifies others whose importance is not widely recognized. Lattice properties such as hopping distance and channel width exhibit the greatest influence on cation mobility. Individual conditional expectation analyses performed on these features shows that barriers decrease as hopping distance decreases and as channel width increases. The defect formation energy – which is commonly associated with the concentration of defects, but not with their mobility – is identified as an important feature for interstitial migration. In sum, this analysis aids in the design of optimal solid electrolytes by simplifying the multi-dimensional design space to a sub-set of properties that are the most important.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

A Game-Theoretic Data-Driven Approach for Pseudo-Measurement Generation in Distribution System State Estimation

In this paper, we present an efficient computational framework with the purpose of generating weighted pseudo-measurements to improve the quality of distribution system state estimation (DSSE) and provide observability with advanced metering infrastructure (AMI) against unobservable customers and missing data. The proposed technique is based on a game-theoretic expansion of relevance vector machines (RVMs). This platform is able to estimate the nodal power consumption and quantify its uncertainty while reducing the prohibitive computational burden of model training for large AMI datasets. To achieve this objective, the large training set is decomposed and distributed among multiple parallel learning entities. The resulting estimations from the parallel RVMs are then combined using a game-theoretic model based on the idea of repeated games with vector payoff. It is observed that through this approach and by exploiting the seasonal changes in customers’ behavior the accuracy of pseudo-measurements can be considerably improved, while introducing robustness against bad training data samples. The proposed pseudo-measurement generation model is integrated into a DSSE using a closed-loop information system, which takes advantage of a branch current state estimator (BCSE) to further improve the performance of the designed machine learning framework. This method has been tested on a practical distribution feeder model with smart meter data for verification.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Multi-objective optimization of peel and shear strengths in ultrasonic metal welding using machine learning-based response surface methodology

Ultrasonic metal welding (UMW) is a solid-state joining technique with varied industrial applications. Despite of its numerous advantages, UMW has a relative narrow operating window and is sensitive to variations in process conditions. As such, it is imperative to quantitatively characterize the influence of welding parameters on the resulting joint quality. The quantification model can be subsequently used to optimize the parameters. Conventional response surface methodology (RSM) usually employs linear or polynomial models, which may not be able to capture the intricate, nonlinear input-output relationships in UMW. Furthermore, some UMW applications call for simultaneous optimization of multiple quality indices such as peel strength, shear strength, electrical conductivity, and thermal conductivity. To address these challenges, this paper develops a machine learning (ML)-based RSM to model the input-output relationships in UMW and jointly optimize two quality indices, namely, peel and shear strengths. The performance of various ML methods including spline regression, Gaussian process regression (GPR), support vector regression (SVR), and conventional polynomial regression models with different orders is compared. A case study using experimental data shows that GPR with radial basis function (RBF) kernel and SVR with RBF kernel achieve the best prediction accuracy. The obtained response surface models are then used to optimize a compound joint strength indicator that is defined as the average of normalized shear and peel strengths. In addition, the case study reveals different patterns in the response surfaces of shear and peel strengths, which has not been systematically studied in the literature. While developed for the UMW application, the method can be extended to other manufacturing processes.

42 ENGINEERING↗

DOE OSTI2013

An Expectation-Maximization Method for Calibrating Synchronous Machine Models

The accuracy of a power system dynamic model is essential to its secure and efficient operation. Lower confidence in model accuracy usually leads to conservative operation and lowers asset usage. To improve model accuracy, this paper proposes an expectation-maximization (EM) method to calibrate the synchronous machine model using phasor measurement unit (PMU) data. First, an extended Kalman filter (EKF) is applied to estimate the dynamic states using measurement data. Then, the parameters are calculated based on the estimated states using maximum likelihood estimation (MLE) method. The EM method iterates over the preceding two steps to improve estimation accuracy. The proposed EM method’s performance is evaluated using a single-machine infinite bus system and compared with a method where both state and parameters are estimated using an EKF method. Sensitivity studies of the parameter calibration using EM method are also presented to show the robustness of the proposed method for different levels of measurement noise and initial parameter uncertainty.

EM Algorithms↗

DOE OSTI2026

Data driven investigation to understand the influence of total solids on biological biogas upgrading

In situ biogas upgrading achieves CO 2 conversion to CH 4 via hydrogenotrophic methanogenesis; however, gas-liquid mass transfer constraints limit the upgrading performance. Recognizing that optimization studies often underrepresent the effects of total solids (TS) and organic loading rate (OLR), this study undertook a holistic, statistics driven assessment of operating conditions for in situ H 2 assisted biogas upgrading, centering the analysis on TS and OLR. A dataset of 31 studies was compiled and comprised 99 observations. A rigorous analytical framework was employed, combining data standardization, fixed- and random-effects (REML) weighted regressions with cluster-robust errors, stratified analyses, and machine learning. Mixed-effects meta regression indicated that TS was the main factor explaining differences of methane fraction (CH 4 %) when considering the between studies heterogeneity. Focusing on a near-stoichiometric subset (H 2 /CO 2 ≈ 4:1), TS remained significant. Stratified results showed a stronger negative relationship between TS and CH 4 % in UASB reactors than in CSTRs, with a negative effect under mesophilic conditions and no significant effect under thermophilic conditions. A Random Forest model corroborated the statistical findings, consistently ranking H 2 /CO 2 ratio, OLR, TS, and hydrogen injection rate (HIR) as the most influential predictors. These findings delineate trends across increasing TS levels, particularly between 1% and 10%, and provide preliminary insights for TS above 15% in in situ biogas upgrading. They further provide insights for the influence of TS by reactor type and temperature, thereby advancing the evidence base for implementing biological CO 2 conversion to CH 4 in practice.

In situ biogas upgrading↗

DOE OSTI2026

Assessing shellfish water exposure to fecal bacteria pollution in Salish Sea: three-dimensional modeling and implications for monitoring

Fecal bacteria (FB) contamination poses significant risks to shellfish safety and management in coastal and estuarine waters. Despite extensive pollution identification and correction efforts, FB contamination in shellfish-growing areas persists in the Salish Sea, highlighting the need to identify overlooked sources and better understand FB transport from riverine and shoreline inputs to shellfish beds. To address this, a high-resolution three-dimensional hydrodynamic model coupled with FB kinetics was developed and applied to a case study site in Salish Sea—Portage Bay—to simulate freshwater plume circulation, flushing dynamics, and bacterial transport. Daily FB loading from the major freshwater inflow—Nooksack River was generated by both linear interpolation and integrating a machine learning approach (XGBoost), trained on historical hydrological and meteorological data. The model successfully reproduced both the magnitude and seasonal variation of FB concentrations in Portage Bay for the year of 2021, demonstrating that simplified FB kinetics with first-order decay due to mortality was effective in this dynamic coastal environment with short flushing time. Model results identified the Nooksack River as the dominant far-field FB source, while scenario simulations showed that near-field coastal stormwater outfalls elevated local FB levels following rainfall, particularly under low-flow conditions. The XGBoost prediction provided comparable or superior accuracy to linear interpolation, particularly during periods of missing observational data, by capturing short-term variability and event-driven loading more effectively. Integrating data-driven riverine FB inputs with mechanistic coastal numerical modeling provides a robust framework for operational forecasting of shellfish bed exposure risk and supports adaptive monitoring and management of shellfish growing areas in the Salish Sea and similar coastal systems.

Salish Sea↗

DOE OSTI2022

Improved Line Outage Detection in Transmission Systems with Few PMUs

Unlike transmission systems, distribution systems historically lack enough measurements, making their real-time monitoring almost impossible. Recent deployment of diverse types of devices such as phasor measurement units (PMUs), smart meters, solar inverters and weather information sensors opens up new ways of monitoring these systems, with the assistance of customized machine learning (ML) applications. The paper describes a grid-model-informed machine learning (ML) tool which integrates heterogeneous data streams and creates synchronous measurement snapshots to be used by a hybrid robust state estimator (SE) which provides not only accurate state estimates but also real-time feedback for ML model refinement. Improved monitoring performance due to the use of developed computational framework is experimentally observed by simulated scenarios on an electric utility’s distribution system.

Distribution systems, graph learning, machine lear↗

NASA NTRS2018

Biocybernetic Adaptation Strategies: Machine Awareness of Human Engagement for Improved Operational Performance

Human operators interacting with machines or computers continually adapt to the needs of the system ideally resulting in optimal performance. In some cases, however, deteriorated performance is an outcome. Adaptation to the situation is a strength expected of the human operator which is often accomplished by the human through self-regulation of mental state. Adaptation is at the core of the human operator's activity, and research has demonstrated that the implementation of a feedback loop can enhance this natural skill to improve training and human/machine interaction. Biocybernetic adaptation involves a “loop upon a loop,” which may be visualized as a superimposed loop which senses a physiological signal and influences the operator’s task at some point. Biocybernetic adaptation in, for example, physiologically adaptive automation employs the “steering” sense of “cybernetic,” and serves a transitory adaptive purpose – to better serve the human operator by more fully representing their responses to the sys- tem. The adaptation process usually makes use of an assessment of transient cog- nitive state to steer a functional aspect of a system that is external to the operator’s physiology from which the state assessment is derived. Therefore, the objective of this paper is to detail the structure of biocybernetic systems regarding the level of engagement of interest for adaptive systems, their processing pipeline, and the adaptation strategies employed for training purposes, in an effort to pave the way towards machine awareness of human state for self-regulation and improved operational performance.

Stephens, Chad↗

DOE OSTI2022

Instantiation of HCML Demonstrating Bayesian Predictive Modeling for Attentional Control

The research team developed models of Attentional Control (AC) that are unique to existing modeling approaches in the literature. The goal was to enable the research team to (1) make predictions about AC and human performance in real-world scenarios and (2) to make predictions about individual characteristics based on human data. First, the team developed a proof-of-concept approach for representing an experimental design and human subjects data in a Bayesian model, then demonstrated an ability to draw inferences about conditions of interest relevant to real-world scenarios. Ultimately, this effort was successful, and we were able to make reasonable (meaning supported by behavioral data) inferences about conditions of interest to develop a risk model for AC (where risk is defined as a mismatch between AC and attentional demand). The team additionally defined a path forward for a human-constrained machine learning (HCML) approach to make predictions about an individual's state based on performance data. The effort represents a successful first step in both modeling efforts and serves as a basis for future work activities. Numerous opportunities for future work have been defined.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Search for single production of a vector-like T quark decaying to a top quark and a neutral scalar boson in the lepton+jets final state in proton-proton collisions at $\sqrt{s}=13$ TeV

A search for single production of a vector-like T quark with charge 2e/3, decaying to a top quark and a neutral scalar boson is presented. The boson can be a standard model Higgs boson (H) or a new scalar boson (ϕ). In the first case, a branching fraction of 25% is assumed for the decay T → tH, while in the second case the T quark is assumed to decay exclusively to tϕ. The top quark is identified via its lepton+jets decay, and the neutral boson via its decay into a bottom quark-antiquark pair. Final states with Lorentz-boosted topologies are considered and machine-learning techniques are exploited for optimal event classification. The analysis uses data collected by the CMS experiment in proton-proton collisions at a center-of-mass energy of 13 TeV, corresponding to an integrated luminosity of 138 fb −1 recorded at the CERN LHC in 2016–2018. Upper limits at 95% confidence level are set on the product of cross section and branching fraction for a T quark in a narrow-width approximation. They vary between 14.7 and 0.1 fb, for T quark masses in the range 1.3–3.0 TeV and ϕ boson masses in the range 25–250 GeV. These are the first exclusion limits set on the production of a single T quark decaying into a top quark and a new neutral scalar boson. For the decay channel into a top quark and a standard model Higgs boson, the results provide the best limits on production cross sections to date, for T quark masses above 2 TeV.

hadron-hadron scattering↗

DOE OSTI2024

High plasticity in refractory composite fabrication by ultrasonic additive manufacturing

Refractory metal composites are desirable for use in extreme environments that require materials with high specific strengths and resilience to external environments such as that found in nuclear and aerospace. However, due to the high melting temperature of refractories, liquid state joining processes such as welding remains difficult. Ultrasonic additive manufacturing (UAM) provides a potential route for processing refractory composites because it is a solid-state (i.e., no-melting) process and allows for intermittent machining operations to be performed between welds. Further, to demonstrate refractory composite fabrication, this study utilized UAM to machine a cavity to locate and sequester a Mo foil in a Zircaloy-4 (Zry-4) baseplate and additively build over the top with Zry-4 foils, thereby embedding the Mo in Zry-4 matrix. Significant deformation of the Zry-4 microstructure was observed: this deformation caused adiabatic heating and subsequent dynamic recrystallization through the transformation from α→β and then back to α as the material cooled. Flexural testing of the Zr–Mo composite revealed no delamination or failure, but the strength was not as expected, falling lower than a cold-worked Zry-4 sample. Finite element analysis supported that some bonding must have existed between the Zry-4 and Mo. There was indeed an interdiffusion zone at the Zry-4 foil–Mo foil interface, observing a metastable body-centered cubic β-Zr lathe. It was determined that sufficient strain energy was present to encourage the nucleation of the β-Zr grain along α-Zr grains. Future work is warranted to investigate UAM for refractory composite fabrication.

36 MATERIALS SCIENCE↗

DOE OSTI2026

A machine learning pipeline for identifying infiltration managed aquifer recharge locations from satellite imagery in the San Joaquin Valley, California

This study focuses on an agricultural region in California’s Central Valley, USA, where Managed Aquifer Recharge (MAR) is widely implemented to mitigate groundwater depletion under increasing water demand and climate variability. A deep learning and machine learning framework was developed to identify infiltration-MAR locations using satellite imagery and environmental data. The framework integrates surface water detection from Sentinel-2 imagery, geospatial delineation of water bodies, spatiotemporal tracking of water body dynamics, and supervised classification using meteorological, environmental, and topographic variables. The framework was applied to a 2379 km² study area southwest of Fresno, where 765 water bodies were detected, including 139 identified MAR sites based on publicly available datasets and expert knowledge. The classification model achieved an accuracy of 0.94 and an F1 score of 0.85. Feature importance analysis indicates that cropland, normalized difference vegetation index (NDVI), and evaporation are among the most influential predictors for infiltration-MAR. Notably, the framework suggests that engineered water management in infiltration-MAR systems can disrupt or even reverse the expected positive correlation between surface water extent and precipitation. These findings provide physically interpretable insights into the characteristics of existing infiltration-MAR facilities and demonstrate the potential of the proposed framework as a reproducible, interpretable, and potentially transferable tool for data-driven infiltration-MAR identification and inventory development under growing climatic and hydrological uncertainty.

Classification↗

DOE OSTI2021

Comparative Study on the Machine Learning-Based Prediction of Adsorption Energies for Ring and Chain Species on Metal Catalyst Surfaces

Computation of adsorption and transition state energies for a large number of surface intermediates for numerous active site models pose significant computational overhead in computational screening of catalysts. Machine learning (ML) techniques can be used to predict part of these energies. To predict the energies, ML models need to be fed appropriate metal and species descriptors. For complex surface chemistries, the structures of the intermediate species can vary greatly. In this paper, working with the hydrodeoxygenation of succinic acid on six different metal surfaces, we have studied the effect of linear and non-linear ML models used along with pen-and-paper based species descriptors and two categories of metal descriptors on two different categories of intermediate species: chain and ring. More specifically, our computations include the prediction of chain species when trained on only chain species and also when trained on both chain and ring species. Similar computations were performed for predictions of ring species. In each case, results of linear ML models were compared with kernel based non-linear models. Our results indicate that ring species data does not improve the prediction of chain species. Similarly, chain species data does not improve the prediction of ring species. The use of non-linear ML models, however, did help to minimize the prediction errors compared to the linear models. Furthermore, the study also shows that electronic or adsorption energy based metal descriptors along with bond count based species fingerprints can achieve a mean absolute error (MAE) of less than 0.2 eV for complex chain molecules when used with an appropriate machine learning model.

Adsorption↗

DOE OSTI2025

A Fast Framework for Generating Radioactive Mixture Spectra and Its Application to Remote High-Performance Mixture Identification

Remote detection of radioactive materials in mixtures using handheld or portal detectors remains a challenge because of factors such as low concentration, environmental interference, sensor noise, and other complications. This work introduces a fast framework for generating realistic mixture spectra. Moreover, we present mixture isotope identification using data generated by the fast framework. Researchers have examined a range of conventional and recent algorithms within the fields of machine learning and deep learning. An application to uranium enrichment-level prediction has been included. Extensive simulation experiments validated the efficacy of the proposed framework.

GADRAS↗

DOE OSTI2025

Toward equitable environmental exposure modeling through convergence of data, open, and citizen sciences: an example of air pollution exposure modeling amidst increasing wildfire smoke

Exposure modeling is critical in environmental epidemiology and human health but may face challenges (e.g., skewed data, unequal error, context-insensitive validation, and computational demands). Modeling decisions reflect the intended use of the models and the values that modelers prioritize. We aimed to provide a conceptual framework and machine learning (ML) modeling protocols that address these issues. With 500m-gridded hourly PM 2.5 and O 3 levels in Illinois before, during, and after the 2023 Canadian wildfire season as a motivating example, we conducted modeling experiments to evaluate modeling methods, guided by three domains we propose based on theories of science: 1) Data Diversity, leveraging open and citizen science data to enhance inclusivity, parsimony, and representativeness; 2) Equitable Accuracy, ensuring fairly distributed uncertainties across subpopulations; and 3) Sustainable Modeling, balancing accuracy with reducing computational demands to promote accessibility for under-resourced researchers. Here, we found that ML with publicly available data can achieve high accuracy. Depending on methods, performance may vary substantially, even with identical input data. Large but skewed data may reduce performance. Misuse of cross-validation protocols can underestimate prediction error; although we observed R 2 s of ∼98 %, the modeled estimates varied significantly, indicating the need for careful model validation. By using new modeling protocols including representativeness-considered training and validation data and a new loss function, we achieved high agreement between estimates and ground-based measurements (e.g., R 2 = ∼90 % for PM 2.5 ; ∼80 % for O 3 ), equally distributed errors across sociodemographic strata and urban–rural divides, and reduction in computation time—from several weeks or months to a few days.

Exposure assessment↗

DOE OSTI2025

Advancing Multiscale Simulation of Plasma-Surface Interfaces

We report the development of an atomistic-informed, surface-state-dependent predictive model for particle exchange in a carbon-tungsten plasma-surface interface. The predictive model uses machine learning (ML) techniques to learn the energy and angular distributions for particle exchange and rate functions for surface state evolution from molecular dynamics simulations of cumulative bombardment of tungsten by energetic carbon ions. Each predictive component is sensitive to the energy and trajectory of incident plasma species and the surface state. The surface state is represented by a set of surface state descriptors, which were derived from the atomistic surface state for each independent carbon bombardment event. These descriptors are representative of the composition and degree of amorphization of the outermost angstrom of surface material and were chosen to optimize predictive performance for particle exchange at the interface. The distributions for particle exchange (reflection/sputtering) are demonstrated to vary with each surface state descriptor, motivating the development of surface-state-dependent particle exchange models for plasma simulations. The performance of various ML methods was compared, including polynomial quantile regression, artificial neural networks, k-nearest neighbors, and random forest algorithms, with polynomial regression performing the best for interpolation and extrapolation of learned relationships. In addition to the particle exchange model, a neutral network was developed and used to identify data sufficiency throughout surface descriptor space, which will enable real-time feedback during future data production to ensure data is produced where it is most needed, and we provide commentary on improvements to the data production workflow for future endeavors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

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 OSTI2016

High-resolution three-dimensional spin- and angle-resolved photoelectron spectrometer using vacuum ultraviolet laser light

We describe a spin- and angle-resolved photoelectron spectroscopy (SARPES) apparatus with a vacuum-ultraviolet (VUV) laser (hν = 6.994 eV) developed at the Laser and Synchrotron Research Center at the Institute for Solid State Physics, The University of Tokyo. The spectrometer consists of a hemispherical photoelectron analyzer equipped with an electron deflector function and twin very-low-energy-electron-diffraction-type spin detectors, which allows us to analyze the spin vector of a photoelectron three-dimensionally with both high energy and angular resolutions. The combination of the high-performance spectrometer and the high-photon-flux VUV laser can achieve an energy resolution of 1.7 meV for SARPES. We demonstrate that the present laser-SARPES machine realizes a quick SARPES on the spin-split band structure of a Bi(111) film even with 7 meV energy and 0.7{sup ∘} angular resolutions along the entrance-slit direction. This laser-SARPES machine is applicable to the investigation of spin-dependent electronic states on an energy scale of a few meV.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗