Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Machine Learning Models”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Physics consistent machine learning framework for inverse modeling with applications to ICF capsule implosions

In high energy density physics (HEDP) and inertial confinement fusion (ICF), predictive modeling is complicated by uncertainty in parameters that characterize various aspects of the modeled system, such as those characterizing material properties, equation of state (EOS), opacities, and initial conditions. Typically, however, these parameters are not directly observable. What is observed instead is a time sequence of radiographic projections using X-rays. In this work, we define a set of sparse hydrodynamic features derived from the outgoing shock profile and outer material edge, which can be obtained from radiographic measurements, to directly infer such parameters. Our machine learning (ML)-based methodology involves a pipeline of two architectures, a radiograph-to-features network (R2FNet) and a features-to-parameters network (F2PNet), that are trained independently and later combined to approximate a posterior distribution for the parameters from radiographs. We show that the machine learning architectures are able to accurately infer initial conditions and EOS parameters, and that the estimated parameters can be used in a hydrodynamics code to obtain density fields, shocks, and material interfaces that satisfy thermodynamic and hydrodynamic consistency. Finally, we demonstrate that features resulting from an unknown EOS model can be successfully mapped onto parameters of a chosen analytical EOS model, implying that network predictions are learning physics, with a degree of invariance to the underlying choice of EOS model. To the best of our knowledge, our framework is the first demonstration of recovering both thermodynamic and hydrodynamic consistent density fields from noisy radiographs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Machine learning approach to pattern recognition in nuclear dynamics from the ab initio symmetry-adapted no-core shell model

A novel machine learning approach is used to provide further insight into atomic nuclei and to detect orderly patterns amid a vast data of large-scale calculations. The method utilizes a neural network that is trained on ab initio results from the symmetry-adapted no-core shell model (SA-NCSM) for light nuclei. We show that the SA-NCSM, which expands ab initio applications up to medium-mass nuclei by using dominant symmetries of nuclear dynamics, can reach heavier nuclei when coupled with the machine learning approach. In particular, we find that a neural network trained on probability amplitudes for s- and p-shell nuclear wave functions not only predicts dominant configurations for heavier nuclei but in addition, when tested for the 20 Ne ground state, accurately reproduces the probability distribution. The non-negligible configurations predicted by the network provide an important input to the SA-NCSM for reducing ultralarge model spaces to manageable sizes that can be, in turn, utilized in SA-NCSM calculations to obtain accurate observables. The neural network is capable of describing nuclear deformation and is used to track the shape evolution along the 20-42 Mg isotopic chain, suggesting a shape coexistence that is more pronounced toward the very neutron-rich isotopes. We provide first descriptions of the structure and deformation of 24 Si and 40 Mg of interest to x-ray burst nucleosynthesis, and even of the extremely heavy nuclei such as 166,168 Er and 236 U, that build on first-principles considerations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Improving BC Mixing State and CCN Activity Representation With Machine Learning in the Community Atmosphere Model Version 6 (CAM6)

Abstract Representing mixing state of black carbon (BC) is challenging for global climate models (GCMs). The Community Atmosphere Model version 6 (CAM6) with the four‐mode version of the Modal Aerosol Module (MAM4) represents aerosols as fully internal mixtures with uniform composition within each aerosol mode, resulting in high degree of internal mixing of BC with non‐BC species and large mass ratio of coating to BC ( R BC , the mass ratio of non‐BC species to BC in BC‐containing particles). To improve BC mixing state representation, we coupled a machine learning (ML) model of BC mixing state index trained on particle‐resolved simulations to the CAM6 with MAM4 (MAM4‐ML). In MAM4‐ML, we use R BC to partition accumulation mode particles into two new modes, BC‐free particles and BC‐containing particles. We adjust R BC to make the modeled BC mixing state index ( χ mode ) match the one predicted by the ML model ( χ ML ). On a global average, the mass fraction of BC‐containing particles in accumulation mode decreases from 100% (MAM4‐default) to 48% (MAM4‐ML). The globally averaged χ mode decreases from 78% (MAM4‐default) to 63% (MAM4‐ML, 19% reduction) and agrees well with χ ML (66%). The R BC decreases by 52% for accumulation mode and better agrees with observations. The hygroscopicity drops by 9% for BC‐containing particles in accumulation mode, leading to a 20% reduction in the BC activation fraction. The surface BC concentration increases most (6.9%) in the Arctic, and the BC burden increases by 4%, globally. Our study highlights the application of the ML model for improving key aerosol processes in GCMs.

Meteorology & Atmospheric Sciences↗
DOE OSTI2024

Data-Driven Digital Twin for Reliability Assessment of DC/DC Buck Converter

In commercial applications, the operation of DC/DC converters significantly impacts overall system performance and long-term reliability. This study introduces a data-driven digital twin (DT) approach for estimating critical degradation parameters of DC/DC BUCK converter under steady-state condition. Initially, a circuit-level MATLAB/Simulink digital model (DM C ) is refined against a hardware prototype’s switching model dataset using offline particle swarm optimization. The optimized digital model’s steady-state response is then verified with its average model response while varying the duty and load. Subsequently, degradation profiles are imposed on the inductor, capacitor, MOSFET in the DMC. A large dataset is generated from this model, allowing training, validation, and testing of machine learning (ML) models for component health regression tasks. The proposed method employs random forest ML models, achieving impressive regression results with a squared R value as high as 0.99978 and a root mean square error of 4.2× 10 –6 . The method is further validated on a medium power level DC/DC BUCK prototype with varying load conditions, and includes the analysis of MOSFET’s on-resistance under degradation conditions. This data-driven DT method shows promise for identifying parasitic degradation and ohmic loss parameters, enhancing converter reliability assessments in a non-invasive, generalized, and computationally efficient manner.

14 SOLAR ENERGY↗
DOE OSTI2022

Designing Monte Carlo Simulation and an Optimal Machine Learning to Optimize and Model Space Missions

This paper investigates applying artificial intelligence (AI) algorithms to attitude control system of satellites to optimally tune the controller using high performance computing. This methodology is applied to the Virtual Telescope for X-ray Observation mission, which is a precise formation of two separate spacecraft observing multiple objects in the space in the X-ray domain. The mission is divided into phases based on the instrumentation and the mission goal. To reach an stable precise formation robust to stochastic slew and slew rate (i.e., Euler angles and angular velocities) in a minimal constrained time T , consumed energy of the attitude control system, denoted as E, and root-mean-square state error of attitude control system, denoted as e, are minimized. Monte-Carlo simulation is used for the sensitivity analysis of optimization and designing a controller. Deep neural networks (DNN), Gaussian processes (GP), and support vector regression (SVR) learn this optimization as a surrogate model, while their hyperparameters are optimized in a novel approach. THETA supercomputer at Argonne Leadership Computing Facility (ALCF) is used for optimizing the hyperparameters of DNN. The surrogate model meets the requirements of the mission, and it shows a better performance over the optimization and Monte-Carlo. The optimal DNN can satisfy the mission requirements e and T while reducing E for 90% compared to the other given methods.

42 ENGINEERING↗
DOE OSTI2022

Learning protein fitness models from evolutionary and assay-labeled data

Machine learning-based models of protein fitness typically learn from either unlabeled, evolutionarily related sequences or variant sequences with experimentally measured labels. For regimes where only limited experimental data are available, recent work has suggested methods for combining both sources of information. Toward that goal, we propose a simple combination approach that is competitive with, and on average outperforms more sophisticated methods. Our approach uses ridge regression on site-specific amino acid features combined with one probability density feature from modeling the evolutionary data. Within this approach, we find that a variational autoencoder-based probability density model showed the best overall performance, although any evolutionary density model can be used. Moreover, our analysis highlights the importance of systematic evaluations and sufficient baselines.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Applying Corrective Machine Learning in the E3SM Atmosphere Model in C++ (EAMxx)

The Simplified Cloud-Resolving E3SM Atmosphere Model (SCREAM) is the newest addition to the family of Earth System Models capable of explicitly resolving convective systems. SCREAM is a kilometer-scale configuration of the advanced E3SM Atmosphere Model (EAMxx), designed for heterogeneous systems. While the enhanced accuracy of kilometer-scale modeling offers significant benefits, it comes with a substantial computational cost, limiting feasible simulation durations to only a few years, even on the fastest supercomputers. Machine learning presents an opportunity for scientists to achieve the high accuracy of storm-resolving models at a significantly reduced cost. Building on the previous success of applying corrective machine learning (ML) to the FV3 model, this study explores the effects of implementing corrective ML in EAMxx-SCREAM. We also address the computational challenges of integrating the corrective ML, which is written in Python, with the C++/Kokkos EAMxx driver, as well as the potential pitfalls of generalizing an approach that was effective with one atmosphere model to another.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Modeling antiphase boundary energies of Ni 3 Al-based alloys using automated density functional theory and machine learning

Antiphase boundaries (APBs) are planar defects that play a critical role in strengthening Ni-based superalloys, and their sensitivity to alloy composition offers a flexible tuning parameter for alloy design. Here, we report a computational workflow to enable the development of sufficient data to train machine-learning (ML) models to automate the study of the effect of composition on the (111) APB energy in Ni 3 Al-based alloys. We employ ML to leverage this wealth of data and identify several physical properties that are used to build predictive models for the APB energy that achieve a cross-validation error of 0.033 J m –2 . We demonstrate the transferability of these models by predicting APB energies in commercial superalloys. Moreover, our use of physically motivated features such as the ordering energy and stoichiometry-based features opens the way to using existing materials properties databases to guide superalloy design strategies to maximize the APB energy.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Contrasting changes in ozone during 2019–2021 between eastern and the other regions of China attributed to anthropogenic emissions and meteorological conditions

Ozone pollution is one of the most severe air quality issues in China that poses a serious threat to human health and ecosystems. During 2019–2021, the maximum daily 8-h average ozone concentrations in eastern China (110–122.5°E, 26–42°N) and the rest of China (ROC) show different decreasing patterns, with ozone concentrations in eastern China decreasing by 14.9 μg/m 3 , which is much larger than 4.8 μg/m 3 in ROC. Here, based on two independent methods, the atmospheric chemical transport model (GEOS-Chem) simulations and the machine learning (ML) model (LightGBM) predictions, the reasons for the differences in ozone changes between eastern China and ROC during the warm season (April to September) are investigated. According to the GEOS-Chem (LightGBM) results, changes in the meteorological conditions contributed to an ozone decrease by 7.3 (6.8) μg/m 3 in eastern China due to decreased chemical production and an ozone decrease by 6.8 (7.0) μg/m 3 in ROC attributed to the weakened horizontal and vertical advection. With the influence of meteorological factors excluded, the observations show that changes in anthropogenic emissions resulted in an ozone decrease by 7.6 (8.1) μg/m 3 in eastern China and an ozone increase by 2.0 (2.2) μg/m 3 in ROC, which is primarily induced by the changes in NO x emissions. The surface measurements and satellite retrievals also indicate that the reduction in NO x emissions in ROC is less efficient than that in the more developed eastern China, leading to contrasting changes in ozone concentrations between eastern China and ROC during 2019–2021. In conclusion, our results highlight the critical need to reduce ozone precursor emissions in the rest regions of China apart from eastern China.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Model Form Error Correction for a Black-Box Thermal Battery Heat Transfer Simulation

Thermal batteries are crucial for supplying power to high-consequence engineering applications such as rockets. Computational simulations have been developed to predict thermal battery behavior, but these simulations often suffer from modeling errors, including model form uncertainty. Addressing this uncertainty can be achieved by quantifying either the model discrepancy in the output or the model form error (MFE) in the governing equation. MFE is particularly valuable as it can be better extrapolated beyond observed outputs, which is essential for predictions involving changes in external system loading, system configuration and geometry, or output quantities. This paper employs a state estimation approach to estimate MFE using experimental data and then utilizes machine learning (ML) to model its relationship with state variables. A nonintrusive technique is used to estimate MFE in a black-box thermal battery heat transfer simulation. The trained machine learning model for MFE is then applied to correct simulation predictions under extrapolated initial conditions and battery configurations. In conclusion, the methodology's performance is evaluated using additional experimental data, demonstrating its effectiveness in improving prediction accuracy.

Batteries↗
DOE OSTI2025

High‐Resolution National‐Scale Water Modeling Is Enhanced by Multiscale Differentiable Physics‐Informed Machine Learning

Abstract The National Water Model (NWM) is a key tool for flood forecasting, planning, and water management. Key challenges facing the NWM include calibration and parameter regionalization when confronted with big data. We present two novel versions of high‐resolution (∼37 km 2 ) differentiable models (a type of hybrid model): one with implicit, unit‐hydrograph‐style routing and another with explicit Muskingum‐Cunge routing in the river network. The former predicts streamflow at basin outlets whereas the latter presents a discretized product that seamlessly covers rivers in the conterminous United States (CONUS). Both versions use neural networks to provide a multiscale parameterization and process‐based equations to provide a structural backbone, which were trained simultaneously (“end‐to‐end”) on 2,807 basins across the CONUS and evaluated on 4,997 basins. Both versions show great potential to elevate future NWM performance for extensively calibrated as well as ungauged sites: the median daily Nash‐Sutcliffe efficiency of all 4,997 basins is improved to around 0.68 from 0.48 of NWM3.0. As they resolve spatial heterogeneity, both versions greatly improved simulations in the western CONUS and also in the Prairie Pothole Region, a long‐standing modeling challenge. The Muskingum‐Cunge version further improved performance for basins >10,000 km 2 . Overall, our results show how neural‐network‐based parameterizations can improve NWM performance for providing operational flood predictions while maintaining interpretability and multivariate outputs. The modeling system supports the Basic Model Interface (BMI), which allows seamless integration with the next‐generation NWM. We also provide a CONUS‐scale hydrologic data set for further evaluation and use.

Song, Yalan [Civil and Environmental Engineering T↗
DOE OSTI2025

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↗
DOE OSTI2022

Machine learning for postprocessing ensemble streamflow forecasts

Skillful streamflow forecasts can inform decisions in various areas of water policy and management. We integrate numerical weather prediction ensembles, distributed hydrological model, and machine learning to generate ensemble streamflow forecasts at medium-range lead times (1–7 days). We demonstrate the application of machine learning as postprocessor for improving the quality of ensemble streamflow forecasts. Our results show that the machine learning postprocessor can improve streamflow forecasts relative to low-complexity forecasts (e.g., climatological and temporal persistence) as well as standalone hydrometeorological modeling and neural network. The relative gain in forecast skill from postprocessor is generally higher at medium-range timescales compared to shorter lead times; high flows compared to low–moderate flows, and the warm season compared to the cool ones. Overall, our results highlight the benefits of machine learning in many aspects for improving both the skill and reliability of streamflow forecasts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Snow distribution patterns revisited: A physics-based and machine learning hybrid approach to snow distribution mapping in the sub-Arctic Supporting Data

Snow in the Arctic and sub-Arctic is highly variable at fine scales, with deep drifts and shallow scoured areas creating a complex pattern of snow on the landscape. This fine-scale variation in snow is driven primarily by landscape and vegetation properties. Some landscape features, such as river beds, will rapidly fill in with snow during the wintertime due to high winds, while shrubs will trap blowing snow, resulting in drifts. Meanwhile, snow will blow off of exposed areas, resulting in abnormally shallow snow. These complex interactions between wind, vegetation, and terrain are difficult to represent well with physically-based models, but machine learning techniques have shown promise in the past. Here, we propose a hybrid modeling approach, where we use machine learning derived snow pattern maps to inform SnowModel, a physically-based snow process model. We develop and test this technique at the Teller 27 Seward Peninsula NGEE-Arctic study site. This dataset includes 5 *.nc files of model inputs and outputs plus one user guide (*.pdf). We present the data we use to drive SnowModel (vegetation type, digital elevation model), the snow pattern maps used to inform SnowModel (Standardized Depth Values maps, Machine Learning Snow Distribution Pattern), and our machine learning, SnowModel, and Hybrid snow depth and snow water equivalent results. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Model certainty in cellular network-driven processes with missing data

Mathematical models are often used to explore network-driven cellular processes from a systems perspective. However, a dearth of quantitative data suitable for model calibration leads to models with parameter unidentifiability and questionable predictive power. Here we introduce a combined Bayesian and Machine Learning Measurement Model approach to explore how quantitative and non-quantitative data constrain models of apoptosis execution within a missing data context. We find model prediction accuracy and certainty strongly depend on rigorous data-driven formulations of the measurement, and the size and make-up of the datasets. For instance, two orders of magnitude more ordinal (e.g., immunoblot) data are necessary to achieve accuracy comparable to quantitative (e.g., fluorescence) data for calibration of an apoptosis execution model. Notably, ordinal and nominal (e.g., cell fate observations) non-quantitative data synergize to reduce model uncertainty and improve accuracy. Finally, we demonstrate the potential of a data-driven Measurement Model approach to identify model features that could lead to informative experimental measurements and improve model predictive power.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Machine Learning for Mapping Multipactor Susceptibility in RF Systems: Capabilities and Generalization Constraints

Multipactor is a surface-driven electron avalanche phenomenon that degrades the performance and reliability of radio-frequency (RF) systems in particle accelerator and vacuum electronics applications. Multipactor behavior in a given device structure is conventionally assessed through susceptibility charts, which provide a parameter-space characterization of the instability. In this work, we assess the capabilities of machine-learning (ML) models to learn and predict such susceptibility charts and analyze the constraints governing their generalization across materials. Using a simulation-derived dataset spanning six distinct secondary-electron-yield material profiles in a canonical two-surface planar geometry, we train supervised regression models and artificial neural networks to predict the time-averaged electron growth rate, δavg, across the relevant parameter space. Model performance is evaluated using metrics that explicitly probe the structure of susceptibility charts, including Intersection over Union, Structural Similarity Index, and correlation analysis. Tree-based ensemble models outperform neural-network models in reconstructing susceptibility regions and in generalizing across material domains. Principal-component analysis reveals disjoint material feature distributions, indicating that the piecewise mode structure of multipactor susceptibility is difficult to represent with a single global model and that generalization is constrained by data coverage rather than by model complexity. An exhaustive reduced-coverage study further shows that sparse material-space coverage can yield mean performance in the same general range but producing large variability in the susceptibility-region overlap. These results clarify the capabilities of ML-based surrogate models for parameter-space characterization of multipactor discharge. They also provide guidance for their appropriate use in RF system design.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Stream Temperature Predictions for River Basin Management in the Pacific Northwest and Mid-Atlantic Regions Using Machine Learning

Stream temperature (Ts) is an important water quality parameter that affects ecosystem health and human water use for beneficial purposes. Accurate Ts predictions at different spatial and temporal scales can inform water management decisions that account for the effects of changing climate and extreme events. In particular, widespread predictions of Ts in unmonitored stream reaches can enable decision makers to be responsive to changes caused by unforeseen disturbances. In this study, we demonstrate the use of classical machine learning (ML) models, support vector regression and gradient boosted trees (XGBoost), for monthly Ts predictions in 78 pristine and human-impacted catchments of the Mid-Atlantic and Pacific Northwest hydrologic regions spanning different geologies, climate, and land use. The ML models were trained using long-term monitoring data from 1980–2020 for three scenarios: (1) temporal predictions at a single site, (2) temporal predictions for multiple sites within a region, and (3) spatiotemporal predictions in unmonitored basins (PUB). In the first two scenarios, the ML models predicted Ts with median root mean squared errors (RMSE) of 0.69–0.84 °C and 0.92–1.02 °C across different model types for the temporal predictions at single and multiple sites respectively. For the PUB scenario, we used a bootstrap aggregation approach using models trained with different subsets of data, for which an ensemble XGBoost implementation outperformed all other modeling configurations (median RMSE 0.62 °C).The ML models improved median monthly Ts estimates compared to baseline statistical multi-linear regression models by 15–48% depending on the site and scenario. Air temperature was found to be the primary driver of monthly Ts for all sites, with secondary influence of month of the year (seasonality) and solar radiation, while discharge was a significant predictor at only 10 sites. The predictive performance of the ML models was robust to configuration changes in model setup and inputs, but was influenced by the distance to the nearest dam with RMSE <1 °C at sites situated greater than 16 and 44 km from a dam for the temporal single site and regional scenarios, and over 1.4 km from a dam for the PUB scenario. Our results show that classical ML models with solely meteorological inputs can be used for spatial and temporal predictions of monthly Ts in pristine and managed basins with reasonable (<1 °C) accuracy for most locations.

54 ENVIRONMENTAL SCIENCES↗