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All sources NASA NTRS DOE OSTI

DOE OSTI2021

Ensemble Learning Based Convex Approximation of Three-Phase Power Flow

Though the convex optimization has been widely used in power systems, it still cannot guarantee to yield a tight (accurate) solution to some problems. To mitigate this issue, this paper proposes an ensemble learning based convex approximation for alternating current (AC) power flow equations that differs from the existing convex relaxations. The proposed approach is based on three-phase quadratic power flow equations in rectangular coordinates. To develop this data-driven convex approximation of power flows, the polynomial regression (PR) is first deployed as a basic learner to fit convex relationships between the independent and dependent variables. Then, ensemble learning algorithms such as gradient boosting (GB) and bagging are introduced to combine learners to boost model performance. Based on the learned convex approximation of power flow, optimal power flow (OPF) is formulated as a convex quadratic programming problem. The simulation results on IEEE standard cases of both balanced and unbalanced systems show that, in the context of solving OPF, the proposed data-driven convex approximation outperforms the conventional semi-definite programming (SDP) relaxation in both accuracy and computational efficiency, especially in the cases that the conventional SDP relaxation fails

Convex approximation↗

DOE OSTI2026

CRADA Number NFE-24-10110 with Qubit Engineering Inc. (CRADA Final Report)

Over the past year, the Qubit Engineering team has pushed the frontiers of power‑grid optimization, working in close collaboration with Oak Ridge National Laboratory (ORNL) and the Tennessee Valley Authority (TVA). Their progress is reflected in three newly submitted conference papers, “Unified Relational GNN Architecture for AC Optimal Power Flow Calculations in Electric Grids,” “Graph‑Based Attention Mechanisms for Solving the AC Optimal Power Flow Problem in Electrical‑Power Networks,” and “Enhanced Power‑Grid Maintenance Planning and Quantum‑Inspired Combinatorial Prospects.” These publications showcase state‑of‑the‑art graph‑neural‑network methods for AC‑OPF and novel quantum‑inspired heuristics for maintenance scheduling. Beyond the academic results, the Qubit team has converted the research into two production‑grade tools built on TVA data: Neuro‑Grid, an AI‑driven power‑flow simulator that provides instant, interactive full‑grid load‑flow visualizations, and Quanta‑Grid, a quantum‑inspired maintenance‑scheduling engine to support logistics optimization for power utilities. Together, these advances demonstrate how Qubit’s partnership with ORNL and TVA is delivering practical, physics‑grounded analytics for next‑generation grid management.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Sieving Hydrogen Isotopes via Machine Learning Assisted Chemical Vapor Deposition (CVD) of High‐Quality Monolayer Hexagonal Boron Nitride (h‐BN) on Iron Foils

Atomically thin two-dimensional (2D) ceramics, such as monolayer hexagonal boron nitride (h-BN), present potential for disruptive advances in separations. However, sub-atomic scale separation of hydrogen isotopes (H + /D + ) require near pristine 2D material membranes, and scalable synthesis of such high-quality h-BN comparable to mechanically exfoliated crystals remains a significant challenge. Here, we report a scalable Fe-catalyzed chemical vapor deposition (CVD) process for bottom-up synthesis of large-area, high-quality monolayer h-BN films, overcoming key limitations of conventional ammonia-based routes. By leveraging mechanistic insights and higher CVD temperatures, we suppress multilayer formation and achieve uniform monolayer h-BN coverage on commercially available Fe foils. Machine learning enables systematic exploration of the complex, multi-dimensional CVD parameter space (growth time, temperature, precursor temperature, multilayer faction, coverage), providing data-driven approaches to visualize and identify process regimes facilitating predominantly monolayer h-BN growth with minimal secondary nuclei/ad-layers. The optimized Fe-catalyzed CVD h-BN membranes show high-quality as observed by proton/deuteron (H + /D + ) selectivity ≈8.45, approaching the highest quality benchmark of mechanically exfoliated h-BN (H + /D + selectivity ≈10) as well as significantly outperforming Cu-catalyzed CVD h-BN membranes (H + /D + selectivity ≈3.62, control selectivity ≈1.7). Our work provides a scalable cost-effective route for high-quality monolayer h-BN synthesis for sub-atomic scale separations (H + /D + ) and demonstrates the broader potential of machine learning-guided optimization of CVD for advancing synthesis of 2D materials.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Projection pursuit adaptation on polynomial chaos expansions

Here, the present work addresses the issue of accurate stochastic approximations in high-dimensional parametric space using tools from uncertainty quantification (UQ). The basis adaptation method and its accelerated algorithm in polynomial chaos expansions (PCE) were recently proposed to construct low-dimensional approximations adapted to specific quantities of interest (QoI). The present paper addresses one difficulty with these adaptations, namely their reliance on quadrature point sampling, which limits the reusability of potentially expensive samples. Projection pursuit (PP) is a statistical tool to find the “interesting” projections in high-dimensional data and thus bypass the curse-of-dimensionality. In the present work, we combine the fundamental ideas of basis adaptation and projection pursuit regression (PPR) to propose a novel method to simultaneously learn the optimal low-dimensional spaces and PCE representation from given data. While this projection pursuit adaptation (PPA) can be entirely data-driven, the constructed approximation exhibits mean-square convergence to the solution of an underlying governing equation and thus captures the supports and probability distributions associated with the physics constraints. The proposed approach is demonstrated on a borehole problem and a structural dynamics problem, demonstrating the versatility of the method and its ability to discover low-dimensional manifolds with high accuracy with limited data. In addition, the method can learn surrogate models for different quantities of interest while reusing the same data set.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Physics-informed State-space Neural Networks for transport phenomena

This work introduces Physics -informed State -space neural network Models (PSMs), a novel solution to achieving real-time optimization, flexibility, and fault tolerance in autonomous systems, particularly in transportdominated systems such as chemical, biomedical, and power plants. Traditional data -driven methods fall short due to a lack of physical constraints like mass conservation; PSMs address this issue by training deep neural networks with sensor data and physics -informing using components' Partial Differential Equations (PDEs), resulting in a physics -constrained, end -to -end differentiable forward dynamics model. Further, through two in silico experiments - a heated channel and a cooling system loop - we demonstrate that PSMs offer a more accurate approach than a purely data -driven model. In the former experiment, PSMs demonstrated significantly lower average root -mean -square errors across test datasets compared to a purely data -driven neural network, with reductions of 44 %, 48 %, and 94 % in predicting pressure, velocity, and temperature, respectively. Beyond accuracy, PSMs demonstrate a compelling multitask capability, making them highly versatile. In this work, we showcase two: supervisory control of a nonlinear system through a sequentially updated state -space representation and the proposal of a diagnostic algorithm using residuals from each of the PDEs. The former demonstrates PSMs' ability to handle constant and time -dependent constraints, while the latter illustrates their value in system diagnostics and fault detection.

42 ENGINEERING↗

DOE OSTI2022

Recurrent neural networks for short-term and long-term prediction of geothermal reservoirs

Accurate prediction of geothermal reservoir responses to alternative energy production scenarios is critical for optimizing the development of the underlying resources. While the conventional physics-based models offer a comprehensive prediction tool, data-driven models provide an efficient alternative to build fit-for-purpose predictive models by extracting and using the statistical patterns in the collected data to make predictions. The recurrent neural network (RNN) is a data-driven model that is commonly applied to predict time series sequences. This paper presents a variant of RNN that also utilizes the efficiency of convolutional neural networks (CNN) for the prediction of energy production from geothermal reservoirs. Specifically, a CNN–RNN architecture is developed that takes historical well controls as input (features) and their corresponding production response data as output (labels) to learn an input-output mapping that can predict the future well production responses/performance for any given future well control inputs. The model is paired with a labeling scheme to handle real field disturbances that create data gaps. In addition to the model structure, we introduce a thorough workflow for applying the model, which includes data pre-processing, feature selection, as well as different training strategies for short-term and long-term prediction. Finally, the performance and accuracy of the model are evaluated by applying it to multiple datasets, including a field reservoir model.

15 GEOTHERMAL ENERGY↗

DOE OSTI2026

A Perspective on Traditional and Data Driven Electrochemical Modeling and Analysis

To understand the behavior of electrochemical systems, we need to reduce the dimensionality of the measured current-voltage-time (I-V-t) data by fitting models, thus enabling us to analyze and compare the governing physics. Traditionally, the process for this is an 'expert first' approach: defining the model and its explicit assumptions based on inductive reasoning or empirical observation, fitting small portions of the I-V-t data where assumptions are most valid or carefully designing experiments to enforce key assumptions, and then interpreting the model parameters. However, modern data-driven methods enable a new paradigm: a 'data first' approach, where the latent behaviors governing the system's measured response are identified directly using machine-learning models that optimize both model structure and parameters from the I-V-t data, guaranteeing that the learned model explains as much of the observed system response as possible. After model identification, the model can then be interrogated by an expert to connect observed behaviors with underlying physics. This talk will review several different types of electrochemical analysis (electrochemical impedance, differential voltage-capacity, electrochemical kinetics) and compare the traditional and data-driven methods for analyzing the data.

42 ENGINEERING↗

DOE OSTI2023

A data-driven framework for permeability prediction of natural porous rocks via microstructural characterization and pore-scale simulation

Understanding the microstructure–property relationships of porous media is of great practical significance, based on which macroscopic physical properties can be directly derived from measurable microstructural informatics. However, establishing reliable microstructure–property mappings in an explicit manner is difficult, due to the intricacy, stochasticity, and heterogeneity of porous microstructures. In this paper, a data-driven computational framework is presented to investigate the inherent microstructure–permeability linkage for natural porous rocks, where multiple techniques are integrated together, including microscopy imaging, stochastic reconstruction, microstructural characterization, pore-scale simulation, feature selection, and data-driven modeling. A large number of 3D digital rocks with a wide porosity range are acquired from microscopy imaging and stochastic reconstruction techniques. A broad variety of morphological descriptors are used to quantitatively characterize pore microstructures from different perspectives, and they compose the raw feature pool for feature selection. Here high-fidelity lattice Boltzmann simulations are conducted to resolve fluid flow passing through porous media, from which reliable permeability references are obtained. The optimal feature set that best represents permeability is identified through a performance-oriented feature selection process, upon which a cost-effective surrogate model is rapidly fitted to approximate the microstructure-permeability mapping via data-driven modeling. This surrogate model exhibits great advantages over empirical/analytical formulas in terms of prediction accuracy and generalization capacity, which can predict reliable permeability values spanning four orders of magnitude. Besides, feature selection also greatly enhances the interpretability of the data-driven prediction model, from which new insights into the mechanism of how microstructural characteristics determine intrinsic permeability are obtained.

58 GEOSCIENCES↗

DOE OSTI2020

Sensitivity Studies, Gap Analysis, and Benchmark Experiment Optimization for Reactor Applications

In regards to nuclear data, some reactor applications may lack validation experiments, which reduces confidence in predicted results. This is especially true for emerging advanced reactor, micro reactor, and Accelerator Driven System (ADS) designs. This work presents an approach to design new criticality experiments that have similar k eff cross section sensitivities to an application of interest. This process involves simulations to generate cross-section sensitivities to a parameter of interest (such as k eff ), a gap analysis to determine which existing benchmarks are most similar to the application, and an experiment optimization. This work focuses on cross-section sensitives and gap analysis for three examples relevant to the reactor physics community including a Travelling Wave Reactor (TWR) type-design, Kilopower (a space reactor design), and a lead-bismuth eutectic cooled accelerator-driven system (ADS) to transmute minor actinides.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Data-driven chemical kinetic reaction mechanism for F-24 jet fuel ignition

A data-driven chemical kinetic mechanism for the military version of Jet A, F-24, is developed for numerical simulations of the ignition process. The main purpose of this study is to obtain a practical F-24 mechanism across wide temperature and equivalence ratio ranges, with a particular focus on the negative temperature coefficient and low temperature regions. The new mechanism (ARLMech-HC-F24) is based on the HyChem model of a similar fuel and optimized using a micro-genetic algorithm against an experimental ignition delay data set of the target fuel. The development and optimization processes include reaction selection, population creation, shuffled tournament implementation based on a merit function, and child-individual creation for the next generation. Several techniques and parameters are proposed to generate an accurate mechanism through an efficient process. The newly introduced data-driven mechanism based on these techniques shows better merit value convergence and represents the ignition behavior more accurately than that without the techniques. This practical mechanism is suitable for the numerical simulations of the F-24 or Jet A ignition problem, and the suggested strategies can be employed in similar problems of rate coefficients estimation.

42 ENGINEERING↗

DOE OSTI2026

Machine-Learning-Driven Discovery of Water Splitting BaFe 2 O 4 and Human-in-the-Loop Improvement via Al-Substitution for Increased Thermal Stability

Thermochemical hydrogen (TCH) production offers a promising method for converting thermal energy into hydrogen fuel through heat-driven redox cycles of metal oxides. Here, in this work a defect graph neural network (dGNN) was used to predict oxygen vacancy formation energies ΔH V O combined with Materials Project predictions of oxygen chemical potential stability to screen candidate oxides via high-throughput database analysis. BaFe 2 O 4 was identified as a promising material for experimental validation based on its predicted ΔH V O , oxygen chemical potential stability range, and potential for tunable substitutions to improve thermal properties. Experimental validation using thermogravimetric analysis (TGA), stagnation flow reactor (SFR), X-ray diffraction (XRD), and electron microscopy confirmed positive water-splitting behavior but also revealed limitations in thermal stability under aggressive reduction conditions. To address this, a human-in-the-loop modification strategy was employed introducing Al substitution in BaFe 2–x Al x O 4 ; this modification improves thermal stability, alters the crystal structure and enhances overall performance. These results demonstrate a combined computational and experimental workflow in which machine learning accelerates identification of promising candidates, while targeted experimental design enables optimization of functional performance. This approach advances the development of robust, cost-effective TCH materials and highlights the importance of integrating data-driven discovery with human-guided materials design in paving the way for scalable hydrogen production technologies.

organic↗

DOE OSTI2026

Opportunities for bioenergy crops to support transitions from irrigated agriculture and conserve the U.S. High Plains Aquifer

This study investigates potential economic and groundwater driven transitions from irrigated maize production—the dominant irrigated cropping system in the High Plains Aquifer (HPA) region—to alternative crops such as sorghum and switchgrass, two common bioenergy feedstocks. Unsustainable groundwater extraction in the U.S. High Plains presents critical challenges including reduced irrigation capacities, diminished crop yields, lower land values, and escalating energy costs. Using a spatially explicit optimization framework combined with comprehensive economic and hydrogeological data, we evaluate optimal land-use strategies and irrigation system investments over a 30-year planning period. Results indicate significant regional variability in the future economic viability of irrigated agriculture, driven by differences in aquifer recharge rates, groundwater availability, and market conditions. Nebraska and parts of northern Texas can sustain irrigated maize profitability due to relatively favorable groundwater conditions and lower land rents, respectively. In contrast, many portions of Kansas and southern Texas are more likely to transition to dryland agriculture within two decades. Colorado and New Mexico show potential for significant adoption of switchgrass production as an alternative biomass-based energy crop. Overall, over the 30-year horizon, our model implies that approximately 23% of currently irrigated maize area across the HPA region may transition to dryland farming under business-as-usual conditions. This transition is complemented by a threefold increase in non-irrigated sorghum production, from 0.20 to 0.77 Mt yr−1, indicating that groundwater-driven shifts in agricultural production may support a larger regional base for bioenergy feedstocks. The study also reveals opportunities for producers to optimize economic returns and biomass production potential.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

MDLoader: A Hybrid Model-Driven Data Loader for Distributed Graph Neural Network Training

Scalable data management is essential for processing large scientific dataset on HPC platforms for distributed deep learning. In-memory distributed storage is preferred for its speed, enabling rapid, random, and frequent data access required by stochastic optimizers. Processes use one-sided or collective communication to fetch remote data, with optimal performance depending on (i) dataset characteristics, (ii) training scale, and (iii) interconnection network. Empirical analysis shows collective communication excels with larger mini-batch sizes and/or fewer processes, whereas one-sided communication outperforms at larger scales. We propose MDLoader, a hybrid in-memory data loader for distributed graph neural network training. MDLoader features a model-driven performance estimator that dynamically selects between one-sided and collective communication at the beginning of training using Tree of Parzen Estimators (TPE). Evaluations on NERSC Perlmutter and OLCF Summit show MDLoader outperforms single-backend loaders by up to 2.83 × and predicts the suitable communication method with 96.3% (Perlmutter) and 94.3% (Summit) success rate.

Bae, Jonghyun↗

DOE OSTI2022

Calibrating hypersonic turbulence flow models with the HIFiRE-1 experiment using data-driven machine-learned models.

In this paper we study the efficacy of combining machine-learning methods with projection-based model reduction techniques for creating data-driven surrogate models of computationally expensive, high-fidelity physics models. Such surrogate models are essential for many-query applications e.g., engineering design optimization and parameter estimation, where it is necessary to invoke the high-fidelity model sequentially, many times. Surrogate models are usually constructed for individual scalar quantities. However there are scenarios where a spatially varying field needs to be modeled as a function of the model’s input parameters. Here we develop a method to do so, using projections to represent spatial variability while a machine-learned model captures the dependence of the model’s response on the inputs. The method is demonstrated on modeling the heat flux and pressure on the surface of the HIFiRE-1 geometry in a Mach 7.16 turbulent flow. The surrogate model is then used to perform Bayesian estimation of freestream conditions and parameters of the SST (Shear Stress Transport) turbulence model embedded in the high-fidelity (Reynolds-Averaged Navier–Stokes) flow simulator, using shock-tunnel data. The paper provides the first-ever Bayesian calibration of a turbulence model for complex hypersonic turbulent flows. We find that the primary issues in estimating the SST model parameters are the limited information content of the heat flux and pressure measurements and the large model-form error encountered in a certain part of the flow.

42 ENGINEERING↗

DOE OSTI2022

Sensor cost-effectiveness analysis for data-driven fault detection and diagnostics in commercial buildings

Data-driven building fault detection and diagnostics (FDD) is heavily dependent on sensors. However, common sensors from Building Automation Systems are not optimized to maximize accuracy in FDD. Installing additional sensors that provide more detailed building system information is key to maximizing the performance of FDD solutions. Here in this paper, we present a sensor cost analysis workflow to quantify the economic implications of installing new sensors for FDD using the concept of sensor threshold marginal cost (STMC). STMC does not represent actual sensor cost. Rather, it represents a target cost based on the economic benefit that would be realized through improved FDD performance and one or more specified economic criteria. We calculate STMCs for multiple possible fault types and use fault prevalence information to aggregate STMCs into a single dollar value to determine the cost-effectiveness of a potential sensor investment. We conducted a case study using Oak Ridge National Laboratory's Flexible Research Platform (FRP) test facility as a reference. The case study demonstrates the feasibility of the analysis and highlights the key cost considerations in sensor selection for FDD. The results also indicate that identifying and installing the few key sensor(s) is critical to cost-effectively improve FDD performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

A Data-Driven Approach for High-Impedance Fault Localization in Distribution Systems

Accurate and quick identification of high-impedance faults (HIFs) is critical for the reliable operation of distribution systems. Unlike other faults in power grids, HIFs are very difficult to detect by conventional overcurrent relays due to the low fault current. Although HIFs can be affected by various factors, the voltage-current characteristics can substantially imply how the system responds to the disturbance and thus provides opportunities to effectively localize HIFs. In this work, we propose a data-driven approach for the identification of HIF events. To tackle the nonlinearity of the voltage-current trajectory, first, we formulate optimization problems to approximate the trajectory with piecewise functions. Then we collect the function features of all segments as inputs and use the support vector machine approach to efficiently identify HIFs at different locations. Numerical studies on the IEEE 123-node test feeder demonstrate the validity and accuracy of the proposed approach for real-time HIF identification.

explainable artificial intelligence↗

NASA NTRS2021

Developing a Hydrological Monitoring and Sub-Seasonal to Seasonal Forecasting System for South and Southeast Asian River Basins

South and Southeast Asia is subject to significant hydrometeorological extremes, including drought. Under rising temperatures, growing populations, and an apparent weakening of the South Asian monsoon in recent decades, concerns regarding drought and its potential impacts on water and food security are on the rise. Reliable sub-seasonal to seasonal (S2S) hydrological forecasts could, in principle, help governments and international organizations to better assess risk and act in the face of an oncoming drought. Here, we leverage recent improvements in S2S meteorological forecasts and the growing power of Earth Observations to provide more accurate monitoring of hydrological states for forecast initialization. Information from both sources is merged in a South and Southeast Asia sub-seasonal to seasonal hydrological forecasting system (SAHFS-S2S), developed collaboratively with the NASA SERVIR program and end-users across the region. This system applies the Noah-MultiParameterization (NoahMP) Land Surface Model (LSM) in the NASA Land Information System (LIS), driven by downscaled meteorological fields from the Global Data Assimilation System (GDAS) and Climate Hazards InfraRed Precipitation products (CHIRP and CHIRPS) to optimize initial conditions. The NASA Goddard Earth Observing System Model - sub-seasonal to seasonal (GEOS-S2S) forecasts, downscaled using the National Center for Atmospheric Research (NCAR) General Analog Regression Downscaling (GARD) tool and quantile mapping, are then applied to drive 5-km resolution hydrological forecasts to a 9-month forecast time horizon. Results show that the skillful predictions of root zone soil moisture can be made one to two months in advance for forecasts initialized in rainy seasons and up to 8 months when initialized in dry seasons. The memory of accurate initial conditions can positively contribute to forecast skills throughout the entire 9-month prediction period in areas with limited precipitation. This SAHFS-S2S has been operationalized at the International Centre for Integrated Mountain Development (ICIMOD) to support drought monitoring and warning needs in the region.

Yifan Zhou↗

DOE OSTI2024

A Data-Driven Approach for High-Impedance Fault Localization in Distribution Systems: Preprint

explainable artificial intelligence↗