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At least 1,225 records · Page 68

Synthesis of CdZnTeSe single crystals for room temperature radiation detector fabrication: mitigation of hole trapping effects using a convolutional neural network

In this article, we report the growth of Cd 0.9 Zn 0.1 Te 0.97 Se 0.03 (CZTS) wide bandgap semiconductor single crystals for room temperature gamma-ray detection using a modified vertical Bridgman method. Charge transport properties measured in the radiation detectors, fabricated from the grown CZTS crystals, indicated signs of hole trapping. Hole traps inhibit high-resolution radiation detection especially for energetic gamma rays. Machine learning (ML) applications are gaining tremendous mpetus in improving device and sensor performance by compensating for limi tations arising from such intrinsic material properties. In this article, we describe a deep convolutional neural network (CNN) that has demonstrated remarkable efficiency in identifying the energy of a gamma photon detected by a CZTS detector. The CNN has been trained using simulated data that resemble output pulses from actual CZTS detectors when exposed to 662-keV gamma photons. The device properties required for the simulation have been derived from radiation detection measurements on a real Cd 0.9 Zn 0.1 Te 0.97 Se 0.03 detector fabricated in our laboratory. The CNN has been trained with detector pulses arising through photoelectric (PE) and Compton scattering (CS) separately. The percentage error in predicting the detected energies, within an extremely small duration of 0.28 ms, was found to be lower than 0.1% for gamma energies above 50 keV and for training datasets con taining PE and CS events separately. The CNN was also validated for a mixed PE and CS dataset to obtain a prediction error of 1%. Additionally, the effect of detector resolution on the efficiency of the CNN was also explored.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

First estimation of high-resolution solar photovoltaic resource maps over China with Fengyun-4A satellite and machine learning

Fengyun-4A (FY-4A), which is the latest-generation Chinese geostationary meteorological satellite, measures solar reflection and thermal emission with high temporal, spatial, and spectral resolutions. It is expected to be highly beneficial for solar resource assessment and forecasting in China. This study is the first to estimate, using FY-4A and a random forest model, the global horizontal irradiance (GHI) at a 4-km–15-min spatio-temporal resolution over China, as a means to arrive at a solar photovoltaic (PV) resource map. In terms of GHI estimates, the root mean square error and mean bias error between hourly measured and retrieved values are 147.02 (35.2%), –5.64 W/m 2 (–1.4%), respectively, whereas the values of daily estimates are 29.20 (18.0%), –2.97 W/m 2 (–1.3%). The retrieval accuracy is found much better for instances with solar zenith angles smaller than 60°. Relatively larger errors are found at locations in the Sichuan Basin and northeastern China, which can be attributed to bright surfaces and/or strong cloud transients. With the retrieved irradiance, PV resource is derived through a physical model chain. The annual mean PV resource map suggests that, over most of the west areas, the annual mean effective irradiance exceeds 1700 kWh/m 2 , with the highest value found in Tibet (around 2000 kWh/m 2 per annum). Eastern China has an annual effective irradiance of only 1300–1500 kWh/m 2 . In conclusion, the region with poorest solar resource is the Sichuan Basin (less than 1100 kWh/m 2 per annum).

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Disentangling the Impacts of Microtopography and Shrub Distribution on Snow Depth in a Subarctic Watershed: Toward a Predictive Understanding of Snow Spatial Variability

Snow plays a critical role in carbon cycling, vegetation dynamics, and permafrost hydrology at high latitudes by influencing surface energy exchange. Predicting snow distribution patterns is essential for understanding the evolution of Arctic ecosystems, yet scaling process-level knowledge to landscape predictions remains challenging. Here, we analyze snow depth (2019 and 2022), terrain elevation, and vegetation height from a watershed on the Seward Peninsula, Alaska, to examine how topography and shrubs shape snow redistribution across spatial scales. We find that snow depth is strongly coupled to terrain at scales below ∼60 m but becomes increasingly decoupled at larger scales. The topographic model of snow depth variation, which transforms terrain data to align with these scale-dependent snow patterns, is well correlated with local snow depth variations (linear fit R 2 > 0.5 for 85% of 100-m patches). A machine learning reconstruction of shrub canopy snow trapping reveals a simple exponential relationship between canopy structure and snow accumulation ( R 2 = 0.59), highlighting the combined influence of topography and vegetation on snow distribution. Together, these empirical relationships capture much of the observed snow variability in the watershed ( R 2 = 0.49, root mean square error (RMSE) = 30 cm), though systematic limitations persist in areas of strong scour and at coarser scales where wind-terrain interactions are more complex. These findings provide a framework for more efficient snow depth prediction and offer insights to improve snow-vegetation feedback representation in Earth System Models.

54 ENVIRONMENTAL SCIENCES↗

Virtual Growth of SRF Materials

Niobium's native surface oxide affects SRF cavity and superconducting qubit performance, motivating interest in controlling its crystalline structure. We combine a literature-derived machine-learning analysis with temperature-dependent XRD to study crystalline ordering in Nb2O5. Random Forest models, trained on 74 processing conditions from 17 papers and validated by leave-one-group-out cross-validation, predicted broad crystallinity outcomes well (balanced accuracy 0.809), but struggled with specific polymorph identity (0.577). Annealing temperature was the dominant predictor across all targets; oxygen partial pressure showed negligible importance, reflecting narrow literature coverage rather than physical irrelevance. Temperature-dependent XRD on anodized and H2O2-treated Niobium showed structural evolution consistent with the machine learning predictions. Our model and overall approach provide a data-driven framework for identifying and optimizing conditions that promote crystallization in initially amorphous oxides. This framework can guide the selection of growth and post-annealing conditions for Nb surfaces by narrowing the experimental parameter space, thereby reducing trial-and-error efforts in developing oxide structures relevant to SRF applications.

Tilkin, Anthony [Fermilab]↗

Modeling the Swift Bat Trigger Algorithm with Machine Learning

To draw inferences about gamma-ray burst (GRB) source populations based on Swift observations, it is essential to understand the detection efficiency of the Swift burst alert telescope (BAT). This study considers the problem of modeling the Swift / BAT triggering algorithm for long GRBs, a computationally expensive procedure, and models it using machine learning algorithms. A large sample of simulated GRBs from Lien et al. is used to train various models: random forests, boosted decision trees (with AdaBoost), support vector machines, and artificial neural networks. The best models have accuracies of greater than or equal to 97 percent (less than or equal to 3 percent error), which is a significant improvement on a cut in GRB flux, which has an accuracy of 89.6 percent (10.4 percent error). These models are then used to measure the detection efficiency of Swift as a function of redshift z, which is used to perform Bayesian parameter estimation on the GRB rate distribution. We find a local GRB rate density of n (sub 0) approaching 0.48 (sup plus 0.41) (sub minus 0.23) per cubic gigaparsecs per year with power-law indices of n (sub 1) approaching 1.7 (sup plus 0.6) (sub minus 0.5) and n (sub 2) approaching minus 5.9 (sup plus 5.7) (sub minus 0.1) for GRBs above and below a break point of z (redshift) (sub 1) approaching 6.8 (sup plus 2.8) (sub minus 3.2). This methodology is able to improve upon earlier studies by more accurately modeling Swift detection and using this for fully Bayesian model fitting.

gamma-ray burst: general – gamma-rays: general â↗

Virtual Growth of SRF Materials: A Machine Learning Approach to Predict the Crystalline Structural Ordering in Nb Surface Oxides

Niobium's native surface oxide affects SRF cavity and superconducting qubit performance, motivating interest in controlling its crystalline structure. We combine a literature-derived machine-learning analysis with temperature-dependent XRD to study crystalline ordering in Nb2O5. Random Forest models, trained on 74 processing conditions from 17 papers and validated by leave-one-group-out cross-validation, predicted broad crystallinity outcomes well (balanced accuracy 0.809), but struggled with specific polymorph identity (0.577). Annealing temperature was the dominant predictor across all targets; oxygen partial pressure showed negligible importance, reflecting narrow literature coverage rather than physical irrelevance. Temperature-dependent XRD on anodized and H2O2-treated Niobium showed structural evolution consistent with the machine learning predictions. Our model and overall approach provide a data-driven framework for identifying and optimizing conditions that promote crystallization in initially amorphous oxides. This framework can guide the selection of growth and post-annealing conditions for Nb surfaces by narrowing the experimental parameter space, thereby reducing trial-and-error efforts in developing oxide structures relevant to SRF applications.

Tilkin, Anthony [Unlisted, US, IL; Fermilab]↗

Physics-Guided Machine Learning for Prediction of Cloud Properties in Satellite-Derived Solar Data

With over 20 years of high-resolution surface irradiance data covering most of the western hemisphere, the National Solar Radiation Database (NSRDB) is a vital public data asset. The NSRDB uses a two-step Physical Solar Model (PSM) that explicitly considers the effects of clouds and other atmospheric variables on radiative transfer. High-quality physical and optical cloud properties derived from satellite imagery are perhaps the most important data inputs to the PSM, representing the greatest source of radiation attenuation and scattering. However, traditional methods for cloud property retrieval have their own limitations and are unable to accurately predict cloud properties outside of nominal conditions. We introduce a physics-guided neural network that can accurately predict cloud properties when traditional methods fail or are inaccurate. Using this framework, we show reductions in relative Root Mean Square Error (RMSE) for Global Horizontal Irradiance (GHI) up to 13 percentage points for timesteps that previously had missing or low-quality cloud property data. We expect that this methodology will be effective in improving the quality of cloud property and solar irradiance data in the NSRDB.

cloud properties↗

Machine Learning for Predicting Team Functioning in HERA Missions

Team functioning is integral to success in future long term space exploration missions. Proactively detecting declines in team functioning can mitigate conflict and ensure mission success. This project developed a speech-based artificial intelligence (AI) system that unobtrusively predicts degradation in team functioning, including performance and cohesion, in the Human Exploration Research Analog (HERA) Campaigns 4 and 5. The AI system conducted automated analysis of the prosodic (tone of voice) and linguistic (language content) components of speech, modeling interpersonal dynamics at both the turn-taking and day-wide levels. We investigated team functioning via observing structured interactions (i.e., multi-mission space exploration vehicle-extra vehicular activity [MMSEV-EVA], team interaction battery [TIB]) and unstructured interactions before the MMSEV-EVA task. We developed machine learning models to predict team functioning (objective task accuracy, self reported team efficacy and self reported team cohesion) by analyzing OpenSmile acoustic features, linguistic descriptors extracted via the linguistic inquiry and word count (LIWC) dictionary, and semantic embeddings. In the TIB, static models using logistic regression and random forests were not able to predict task accuracy, but predicted team efficacy and cohesion during both the decision making and relational tasks to a moderate level (60-70%). Majority voting on the individual turns to predict day long team efficacy further increased accuracies (70-80%). Finally, long short-term memory (LSTM) models showed the best performance across all variables (80-91%), including task performance. In the MMSEV-EVA, static models achieved an accuracy of 60% with majority voting, which increased to 80% through the incorporation of mission day as a variable, accounting for the learning effect. A key finding across both tasks was the "team-dependent" nature of these interactions; models achieved much higher accuracy when trained on prior days of the same team's data rather than attempting to generalize across entirely different teams, with even 1-2 days of prior data per team achieving 5-15% improvement over team-independent models. In addition, the incorporation of pre-task data from the same team also improves model performance, e.g., incorporating data from the decision-making task of the TIB, which preceded the relational task, improved the prediction of team efficacy and cohesion during the latter. We compared model performance when trained on machine-generated data compared to data that had been further corrected by human annotators. Overall, models trained on human-corrected data exhibited a modest improvement in performance, particularly when acoustic features were used. We found no significant correlation between word error rate (WER) and model accuracy (r(55) = -0.08, p = 0.51), but model’s accuracy was significantly higher for medium/high quality transcription (0.74 (SD = 0.48)) compared to the low-quality group (0.64 (SD = 0.36)) (t(63)=2.82, p = 0.006). Based on these, several design recommendation emerge, that could inform Standards at NASA. Models predicting team functioning should incorporate at least one to two days of historical interaction data, include brief pre-task discussions, and explicitly model temporal learning effects, especially for longer operational tasks. Minimum quality standards for automated speech-processing pipelines are needed, given the performance gains observed with manually corrected acoustic data. Finally, systems should leverage both acoustic features and language embeddings in complementary ways, with modality choices and fusion strategies tailored to mission context, task demands, and data quality requirements.

Shrivatsa Mishra↗

Resolving the Coverage Dependence of Surface Reaction Kinetics with Machine Learning and Automated Quantum Chemistry Workflows

Microkinetic models for catalytic systems require estimation of many thermodynamic and kinetic parameters that can be calculated for isolated species and transition states using ab initio methods. However, the presence of nearby coadsorbates on the surface can dramatically alter these thermodynamic and kinetic parameters causing them to be dependent on species coverage fractions. As there are combinatorially many coadsorbed configurations on the surface, computing the coverage dependence of these parameters is far less straightforward. We present a framework for generating and applying machine learning models to predict coverage-dependent parameters for microkinetic models. Our toolkit enables automatic calculation and evaluation of coadsorbed configurations allowing us to sample 2,000 coadsorbed adsorbates and transition states (TSs) for a diverse set of 9 reactions on Cu(111), a challenging surface, with four possible coadsorbates. This dataset was then used to train subgraph isomorphic decision trees (SIDTs) to predict the stability and association energy of configurations. We were able to achieve mean absolute errors (MAEs) of 0.106 eV on adsorbates, 0.172 eV on TSs, and due to natural error cancellation in SIDTs for relative properties, 0.130 eV on reaction energies and 0.180 eV on activation barriers. In conclusion, we describe how to use these models to predict coverage-dependent corrections for adsorbates and TSs and demonstrate on H*, HO*, and O* comparing the generated SIDT model with an iteratively refined version.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Spectral Data Fusion From Handheld Laser-Induced Breakdown Spectroscopy (LIBS) and X-ray Fluorescence (XRF) Analyzers for Improved Detection of Cerium in a Simulated Dispersal Accident

Here, this work implements a mid-level data fusion methodology on spectral data from handheld X-ray fluorescence and laser-induced breakdown spectroscopy analyzers to quantify plutonium surrogate (CeO 2 ) contamination in soil samples for the first time. Spectral data from each analyzer were used independently to train supervised machine learning regressions to predict Ce concentration. Fused features from both data sets were then used to train the same models, comparing prediction performance by evaluating model precision and sensitivity. Fusing principal component scores from the two sensors yielded an order of magnitude improvement in precision and sensitivity of predictions made with an artificial neural network, compared to predictions made by models trained on independent sensor data. As a result, a boosted ensemble trained on the fused spectral features yielded an ideal predictor with root-mean-squared error on the order of 10 –6 and calculated limit of detection order 10 –5 wt %.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Comparing Classical and Machine Learning Force Fields for Modeling Deformation of Metal–Organic Frameworks Relevant for Direct Air Capture

Deformation of metal–organic frameworks (MOFs) induced by adsorbate molecules can affect adsorption properties such as capacity and selectivity, but most computational studies of MOFs assume framework rigidity to simplify calculations. Although flexible force fields (FFs) for MOFs have been parametrized for specific materials, the generality of FFs for reliably modeling adsorbate-induced deformation to accuracy nearing that of density functional theory (DFT) has not been established. This work confirms using DFT calculations that adsorbate-induced deformation can affect CO 2 and H 2 O adsorption energies in a considerable fraction of MOFs promising for direct air capture (DAC). We then benchmark the efficacy of several general-purpose FFs in describing adsorbate-induced deformation for DAC against DFT. Our results show that current classical FFs are insufficient for describing MOF deformation, especially in cases of interest for DAC where strong interactions exist between adsorbed molecules and MOF frameworks. Some emerging machine learning force fields (MLFFs) we tested, particularly CHGNet, MACE-MP-0, and Equiformer V2, appear to be more promising than the classical FF for emulating the deformation behavior described by DFT. The best performing FF (CHGNet), however, fails to achieve the accuracy required for practical predictions with a mean absolute adsorption energy error of 0.124 eV.

adsorption↗

Novel Data Driven Noise Emulation Framework using Deep Neural Network for Generating Synthetic PMU Measurements

Sensors play a critical role in supporting day-to-day grid operations and they are essential to operator’s decision-making process. Furthermore, sensors and sensor behaviors need to be emulated with grid simulations to perform modeling studies and to design cutting edge power systems applications. Ensuring the accurate behavior of these applications requires accurate emulation of sensors and pertinent signals. However, most grid simulators and modeling tools assume either zero error scenarios or simplistic noise models that may not always correlate to real-world sensors. To address the above issue, this work presents an initial study on the noise characteristics of phasor measurement units (PMUs), along with models for recreating their unique noise signatures. The proposed methods (both analytical and machine-learning-based) provide a substantial increase in a sensor’s model fidelity, a feature that can be leveraged by an end-user application to yield more accurate system representations. The proposed methods were then applied to micro PMU data from the EPFL microgrid campus to extract sensor noise profiles. This data was used to train a deep learning model, which was tested to emulate the noise characteristics present in actual signals. Based on the observed results and the employed data-driven methodology, the proposed methods may be adapted to replicate the behavior of other grid sensors and power new applications capable of detecting sensor degradation and eventual device failures in near real-time.

PMU, noise emulation, synthetic measurements, deep↗

Enhancing Fluid Flow Pressure and Saturation Prediction Accuracy and Reducing Uncertainty with Committee Machine – Illinois Basin Decatur Project (IBDP) as a Case Study

Presentation at the 17th International Conference on Greenhouse Gas Control Technologies GHGT-17 held in Calgary, Canada, October 20-24, 2024. Carbon capture and storage (CCS) is a way to play a critical role in the global transition to a low-emission economy. Current progress is hampered by a number of factors, among which the lack of risk-informed design tools and decision support frameworks is seen as a major roadblock. Significant interest exists in using artificial intelligence to accelerate CCS site feasibility studies, as well as to facilitate the permit application process. Existing works commonly train a single deep learning model. This work investigates the feasibility of using a conventional ensemble learning (committee machine) technique to further improve prediction accuracy. Ensemble-based algorithms generally improve over individual base learners in terms of robustness and accuracy. Deep ensembles, however, are time-consuming to create and train. A pragmatic question is whether small-sized ensembles may lead to prediction improvement. Here we evaluated the efficacy of an ensemble learning technique using the latent spectral model (LSM), an efficient deep neural operator algorithm, as base learners. Preliminary results, obtained using the Illinois Basin-Decatur Project (IBDP) carbon sequestration data/model, show that small-sized ensembles can improve prediction over the base learners, achieving prediction accuracy of ~1.6 psi root mean square error (RMSE) on pressure (relative the average reservoir pressure of 3150 psi), and less than 1.3% for saturation.

Sun, Alexander↗

Advanced software development workstation: Effectiveness of constraint-checking

This report summarizes the findings and lessons learned from the development of an intelligent user interface for a space flight planning simulation program, in the specific area related to constraint-checking. The different functionalities of the Graphical User Interface part and of the rule-based part of the system have been identified. Their respective domain of applicability for error prevention and error checking have been specified.

Izygon, Michel↗

TRMM On Orbit Attitude Control System Performance

This paper presents an overview of the Tropical Rainfall Measuring Mission (TRMM) Attitude Control System (ACS) along with detailed in-flight performance results for each operational mode. The TRMM spacecraft is an Earth-pointed, zero momentum bias satellite launched on November 27, 1997 from Tanegashima Space Center, Japan. TRMM is a joint mission between NASA and the National Space Development Agency (NASDA) of Japan designed to monitor and study tropical rainfall and the associated release of energy. Launched to provide a validation for poorly known rainfall data sets generated by global climate models, TRMM has demonstrated its utility by reducing uncertainties in global rainfall measurements by a factor of two. The ACS is comprised of Attitude Control Electronics (ACE), an Earth Sensor Assembly (ESA), Digital Sun Sensors (DSS), Inertial Reference Units (IRU), Three Axis Magnetometers (TAM), Coarse Sun Sensors (CSS), Magnetic Torquer Bars (MTB), Reaction Wheel Assemblies (RWA), Engine Valve Drivers (EVD) and thrusters. While in Mission Mode, the ESA provides roll and pitch axis attitude error measurements and the DSS provide yaw updates twice per orbit. In addition, the TAM in combination with the IRU and DSS can be used to provide pointing in a contingency attitude determination mode which does not rely on the ESA. Although the ACS performance to date has been highly successful, lessons were learned during checkout and initial on-orbit operation. This paper describes the design, on-orbit checkout, performance and lessons learned for the TRMM ACS.

Robertson, Brent↗

System Engineering the Space Infrared Interferometric Telescope (SPIRIT)

The Space Infrared Interferometric Telescope (SPIRIT) was designed to accomplish three scientific objectives: (1) learn how planetary systems form from protostellar disks and how they acquire their inhomogeneous chemical composition; (2) characterize the family of extrasolar planetary systems by imaging the structure in debris disks to understand how and where planets of different types form; and (3) learn how high-redshift galaxies formed and merged to form the present-day population of galaxies. SPIRIT will accomplish these objectives through infrared observations with a two aperture interferometric instrument. This paper gives an overview of SPIRIT design and operation, and how the three design cycle concept study was completed. The error budget for several key performance values allocates tolerances to all contributing factors, and a performance model of the spacecraft plus instrument system demonstrates meeting those allocations with margin.

Hyde, Tristram T.↗

Enhancing Fluid Flow Pressure and Saturation Prediction Accuracy and Reducing Uncertainty with Committee Machine – Illinois Basin Decatur Project (IBDP) as a Case Study

This is the conference paper accompanying an oral presentation at the 17th International Conference on Greenhouse Gas Control Technologies GHGT-17 held in Calgary, Canada, October 20-24, 2024. Carbon capture and storage (CCS) is a way to play a critical role in the global transition to a low-emission economy. Current progress is hampered by a number of factors, among which the lack of risk-informed design tools and decision support frameworks is seen as a major roadblock. Significant interest exists in using artificial intelligence to accelerate CCS site feasibility studies, as well as to facilitate the permit application process. Existing works commonly train a single deep learning model. This work investigates the feasibility of using a conventional ensemble learning (committee machine) technique to further improve prediction accuracy. Ensemble-based algorithms generally improve over individual base learners in terms of robustness and accuracy. Deep ensembles, however, are time-consuming to create and train. A pragmatic question is whether small-sized ensembles may lead to prediction improvement. Here we evaluated the efficacy of an ensemble learning technique using the latent spectral model (LSM), an efficient deep neural operator algorithm, as base learners. Preliminary results, obtained using the Illinois Basin-Decatur Project (IBDP) carbon sequestration data/model, show that small-sized ensembles can improve prediction over the base learners, achieving prediction accuracy of ~1.6 psi root mean square error (RMSE) on pressure (relative the average reservoir pressure of 3150 psi), and less than 1.3% for saturation.

Sun, Alexander↗

Predicting oxidation damage in ultra high-temperature borides: A machine learning approach

Ultra-high temperature (UHT) borides are ceramics materials with melting points above 3000 °C for structural applications in extreme environments. However, at temperatures exceeding 1600 °C and under oxidizing conditions, the material suffers from detrimental degradation. Optimized design and performance of diboride materials under such extreme conditions requires filling the missing composition-microstructure-oxidation gap. This study proposes a computational data-driven framework to connect the processing and microstructure of Ultra-high temperature borides with the oxidation damage. Random Forest Regressor (RFR) model is adopted to forecast the oxide scale thickness developed after oxidation testing based on processing variables and microstructural features. The model trained on a dataset consisting of 107 samples of experimental data extracted from the literature aims to predict oxidation damage. With proper data manipulation and fine model tuning, the predictor could forecast the oxide scale thickness of UHT diborides with a Mean Absolute Error of 37.45 μm and an R-square of 0.83. This model could be used as a high-throughput scheme to design and test new UHT diborides materials computationally. Furthermore, a model with larger composition capabilities could also be developed in the future as more experimental data become available.

36 MATERIALS SCIENCE↗