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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Count Every Trip: Finding the Uncertainty in Energy Estimates Made from Inferred Travel Modes

To properly inform transport policy and infrastructure changes, transportation related metrics need both measured values and uncertainties of those values. Travel monitoring smartphone apps can record people's travel behavior, but trip data quality is limited by sensor errors, user labeling rates and the accuracy of inference algorithms used for travel diary creation. We discuss the use of phone app recorded travel diary data to estimate energy consumption, and propose the use of propagation of variance to find error bars for such estimates. We define energy consumption for one trip as trip length times the energy intensity per distance unit of the travel mode used. We characterize trip length errors with relative error and inferred trip mode errors with confusion matrix columns. The resulting variances of each measurement are then propagated to the final calculated energy consumption. We tested our uncertainty methods on a dataset that used phone app data combined with prompted recall, consisting of 92,234 labeled trips for over 500,000 miles. Accounting for uncertainty using expected energy intensities and variance propagation gives a dataset-wide aggregate energy consumption percent error of about 9%, within one standard deviation from the truth. Future work could involve applying similar methods to other travel diary based metrics.

ADVANCED PROPULSION SYSTEMS,MATHEMATICS AND COMPUT↗
DOE OSTI2023

Count Every Trip: Finding the Uncertainty in Energy Estimates Made from Inferred Travel Modes

To properly inform transport policy and infrastructure changes, transportation related metrics need both measured values and uncertainties of those values. Travel monitoring smartphone apps can record people's travel behavior, but trip data quality is limited by sensor errors, user labeling rates and the accuracy of inference algorithms used for travel diary creation. We discuss the use of phone app recorded travel diary data to estimate energy consumption, and propose the use of propagation of variance to find error bars for such estimates. We define energy consumption for one trip as trip length times the energy intensity per distance unit of the travel mode used. We characterize trip length errors with relative error and inferred trip mode errors with confusion matrix columns. The resulting variances of each measurement are then propagated to the final calculated energy consumption. We tested our uncertainty methods on a dataset that used phone app data combined with prompted recall, consisting of 92,234 labeled trips for over 500,000 miles. Accounting for uncertainty using expected energy intensities and variance propagation gives a dataset-wide aggregate energy consumption percent error of about 9%, within one standard deviation from the truth. Future work could involve applying similar methods to other travel diary based metrics.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Improving neutrino energy estimation of charged-current interaction events with recurrent neural networks in MicroBooNE

We present a deep learning-based method for estimating the neutrino energy of charged-current neutrino-argon interactions. We employ a recurrent neural network (RNN) architecture for neutrino energy estimation in the MicroBooNE experiment, utilizing liquid argon time projection chamber (LArTPC) detector technology. Traditional energy estimation approaches in LArTPCs, which largely rely on reconstructing and summing visible energies, often experience sizable biases and resolution smearing because of the complex nature of neutrino interactions and the detector response. The estimation of neutrino energy can be improved after considering the kinematics information of reconstructed final-state particles. Utilizing kinematic information of reconstructed particles, the deep learning-based approach shows improved resolution and reduced bias for the muon neutrino Monte Carlo simulation sample compared to the traditional approach. In order to address the common concern about the effectiveness of this method on experimental data, the RNN-based energy estimator is further examined and validated with dedicated data-simulation consistency tests using MicroBooNE data. We also assess its potential impact on a neutrino oscillation study after accounting for all statistical and systematic uncertainties and show that it enhances physics sensitivity. This method has good potential to improve the performance of other physics analyses. Published by the American Physical Society 2024

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Quantifying Uncertainty in PV Energy Estimates Final Report

Uncertainty in PV energy estimates is "one of the most critical areas of lack of understanding" according to independent engineers, financiers, PV model developers, and other industry stakeholders. The primary problem is a lack of rigorous, transparent, widely accepted methods for quantifying uncertainty in energy production estimates. Uncertainty in energy production estimates arises from variability of the solar resource, inexact PV performance models and their parameters, and system reliability considerations. Uncertainty in annual energy production is frequently calculated for larger projects in order to quantify financial risk. Key statistics for energy, such as the P-values "P50" and "P90" (the annual energy values that are exceeded in future years with 50\% and 90\% probability, respectively) are used by financing institutions to calculate the repayment risk for the project. The current methods to estimate these statistics are typically proprietary, specialized, and involve significant post-processing of commercial performance model results. This black-box approach leads to inconsistent P-value estimates from different parties, which reduces investors' confidence in the results. Since the financial community bases its risk assessment on these estimates, reduced confidence increases perceived project risk, and consequently financing costs. The goal of this project was to establish a set of best practices for quantifying uncertainty in energy production estimates, including identifying what sources of uncertainty must be considered with clear definitions and metrics, determining which sources are the biggest drivers of uncertainty, and providing a computationally efficient framework for combining different sources of uncertainty that is flexible enough to accommodate substitutions of data or methods when better information is available. We engaged a wide set of stakeholders to ensure industry endorsement and adoption, and leveraged complementary projects investigating individual sources of uncertainty in great detail, as well as others' work that started down this path.

ENERGY PLANNING, POLICY, AND ECONOMY,SOLAR ENERGY↗
DOE OSTI2026

Improved Muon Energy Estimation Using a Detailed Model of Multiple Coulomb Scattering in the MicroBooNE LArTPC

We present an improved technique for estimating a muon's energy by measuring the deflections along its path inside the MicroBooNE detector from multiple Coulomb scattering (MCS). This approach implements several innovations that better capture detector non-idealizations compared to previous MCS-based muon energy estimators. As a result, it achieves improved resolution, reduced bias, and better data-model agreement. Using model simulation, for fully contained events the estimated bias is within 1\% and the estimated resolution narrows from 10\% to 4.3\% as muon energy increases from 0.1\,GeV to 2\,GeV. For events with particles exiting the detector volume, at least a meter of reconstructed muon track, and a muon energy below 2\,GeV, the estimated bias is less than 2\% and the estimated resolution varies from 7\% to 17\% over muon energy. These demonstrate significant improvements over the performance of previous work using an MCS-based energy estimator at MicroBooNE~\cite{mcs_2017}, which exhibited approximately twice worse resolution and a bias of 20\% over the same energy region. Data-model goodness-of-fit studies are used to validate the estimator's performance on data, showing good agreement within model uncertainties.

Cooper-Troendle, London [U. Pittsburgh (main); Fer↗
DOE OSTI2025

Empirically-calibrated H100 node power models for accurate AI training energy estimation

Accurately quantifying the energy use of artificial intelligence (AI) training is critical for infrastructure planning, carbon accounting, and sustainable data center operation, but few studies have directly measured the power consumption of production workloads on contemporary hardware. By combining empirical measurements from Brookhaven National Laboratory during AI training on 8-graphics-processing-unit H100 systems with open-source benchmarking data, we develop statistical models relating computational intensity to node-level power consumption. We measure the gap between manufacturer-rated thermal design power (TDP) and actual power demand during AI training. Our analysis reveals that even computationally intensive workloads operate at only 76% of the 10.2 kW TDP rating. Our architecture-specific model, calibrated to floating-point operations, predicts energy consumption with 11.4% mean absolute percentage error, significantly outperforming TDP-based approaches (27%–37% error). We identified distinct power signatures between transformer and convolutional neural network architectures, with transformers showing characteristic fluctuations that may impact grid stability. These results provide a measurement-grounded basis for improving AI training energy estimates, enabling more reliable infrastructure sizing, cost projections, and environmental impact assessments.

Newkirk, Alex C↗
DOE OSTI2026

Validating and Comparing Energy Estimation Methods at Water Resource Recovery Facilities

Water resource recovery facilities play a crucial role in the water-energy nexus, consuming a substantial amount of energy in the United States. Growing treatment volumes and more stringent water quality standards are expected to increase the amount of energy needed to treat wastewater, but accurately estimating energy consumption and potential remains challenging due to variability in scale, treatment methods, and effluent treatment standards. In this study, we used publicly available data to evaluate the accuracy of methods for estimating energy consumption and generation, then quantified uncertainty based on key factors like flow rate, treatment level, and geographic location. To validate methods, we estimated energy consumption and generation at the facility-level, then compared estimates to self-reported data from utilities in major U.S. cities. We found that process models of treatment trains under best practice configurations were accurate relative to other methods for estimating electricity use, total energy use, and electricity generation from biogas utilization, and less complex methods based on effluent treatment level and prime movers also performed well for estimating electricity consumption and generation, respectively. Applying the evaluated methods to a national inventory of treatment facilities, we estimate that annual energy consumption ranged from 56.3 x 10^3 to 82.5 x 10^3 TJ in 2012 and 83.6 x 10^3 to 127 x 10^3 TJ in 2042. Our results indicate that not all estimation methods are suited for every use case, so we recommend that researchers and practitioners select an estimation method based on data availability and desired computational intensity.

Hodson, Abigayle↗
DOE OSTI2026

Regression Convolutional Neural Network for Energy Estimation in NOvA

Regression Convolutional Neural Network for Energy Estimation in NOvA" Abstract: "NOvA (NuMI Off-Axis $\nu_e$ Appearance) is a long baseline neutrino experiment designed to measure neutrino oscillations over a distance of 810 km. NOvA employs a near and far detector to observe $\nu_\mu$ disappearance and $\nu_e$ appearance of neutrinos produced by the NuMI beam at Fermilab. Energy reconstruction is critical for precise measurements of neutrino oscillation parameters and cross sections, which are functions of neutrino energy. Energy estimation remains difficult due to the complexity of detector response and final state particle kinematics. We present a regression-based convolutional neural network (CNN) method that reconstructs neutrino and lepton energies based on raw pixel inputs for NOvA. The trained model is able to reconstruct event energy for different interaction modes and complex final states containing leptons and hadrons. Studies of regression CNN networks show improved energy resolution and reduced sensitivity to calibration scale uncertainties relative to traditional kinematics-based energy reconstruction techniques. The results demonstrate the potential of the regression CNN method for neutrino physics analyses by improving on standard kinematics-based reconstruction.

Zhao, Larry [UC, Irvine (main)]↗
DOE OSTI2024

The Foundational Industry Energy Dataset: Unit-level Characterization and Derived Energy Estimates for Industrial Facilities in 2017

The Foundational Industry Energy Dataset (FIED) addresses several of the areas of growing disconnect between the demands of industrial energy analysis and the state of industrial energy data by providing unit-level characterization by facility. Each facility is identified by a unique registryID, based on the U.S. Environmental Protection Agency (EPA) Facility Registry Service, and includes its coordinates and other geographic identifiers. Energy-using units are characterized by design capacity, as well as their estimated energy use, greenhouse gas emissions, and physical throughput using 2017 data from the EPA's National Emissions Inventory and Greenhouse Gas Reporting Program. An overview of the derivation methods is provided in a separate technical report which will be linked after publication. The Python code used to compile the dataset is available in a GitHub repository. An updated 2020 version is under development.

Array↗
DOE OSTI2023

Uncertainty Quantification of PV Annual Energy Estimates in the System Advisor Model

This work will detail a proposed uncertainty quantification method for PV annual energy estimates. Motivations behind the proposed methodology will be discussed, including the frequent underperformance of installed PV systems to calculated probability of exceedance values being seen in industry. A methodology in which uncertainty factors correlated to different parts of the PV annual energy model chain are applied to annual energy estimates in conjunction with uncertainty from inter-annual solar resource variability will be described. The application of this methodology in the System Advisor Model (SAM) will also be discussed with example cases and graphical outputs of the probability of exceedance data calculated for the PV annual energy estimates.

energy modeling↗
DOE OSTI2020

ENERGY STAR for Tenants: An Online Energy Estimation Tool for Commercial Office Building Tenants

The commercial building sector consumes over 18% of the total energy in the United States. According to the 2012 Commercial Building Energy Consumption Survey (CBECS), office buildings comprise nearly 16 billion square feet of floor space and consume 253 billion kWh of energy annually. Office buildings represent nearly one-fifth of the energy consumed by commercial buildings, more than any other building type. Therefore, monitoring and reducing energy consumption in office buildings has become an increasingly important focus across the United States. The goal of the ENERGY STAR for Tenants program is to recognize office building tenants who demonstrate commitment to energy efficiency and environmental stewardship. Tenants seeking recognition must complete five major steps: estimate energy use, meter energy use, use efficient lighting, use efficient equipment, and share data. NREL is responsible for the underlying analysis performed for step one, estimating energy use. An online survey was developed for tenants to input information about their office space and its internal loads. NREL performed a parametric analysis across a large parameter space of office buildings. The analysis results were processed to map the user inputs to output energy ranges. The mappings enable the web tool to provide users with instant energy usage estimates based on a limited number of inputs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Transforming the $v$ World: A New Multivariate Transformer Energy Estimator for NOvA

The NOvA Transformer Energy Estimator (Transformer_EE) is a universal machine learning tool currently used to infer the incoming beam neutrino energy and the outgoing lepton energy in both near andfar detectors. It uses a unique, highly flexible framework for simultaneous multivariate prediction that supports many possible loss functions. A spectral reweighting and flattening scheme lessens training bias. A feature noising subroutine enables adversarial-like training, mitigating sensitivities to certain systematic effects at marginal resolution loss at inference time. The state of the Transformer_EE will be reviewed, and its robustness with respect to several NOvA Near and Far Detector systematics highlighted.

Tong, Leon [Minnesota U.] (ORCID:0000000231625965)↗
DOE OSTI2025

Machine Learning-Based Energy Estimation for Sterile Neutrino Searches in the NOνA Experiment

This dissertation presents a search for sterile neutrinos using Monte Carlo datasets and experimental data from the NOνA experiment. This work introduces novel machine learning techniques for energy reconstruction in neutral current events. A deep learning-based energy estimator was developed and integrated into the analysis framework. Using this new energy estimator, the sensitivity to sterile neutrino-induced oscillations is evaluated and presented. Furthermore, the dissertation explores potential methods for further improvement of the analysis.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Reducing the cost of energy estimation in the variational quantum eigensolver algorithm with robust amplitude estimation

Quantum chemistry and materials is one of the most promising applications of quantum computing. Yet much work is still to be done in matching industry-relevant problems in these areas with quantum algorithms that can solve them. Most previous efforts have carried out resource estimations for quantum algorithms run on large-scale fault-tolerant architectures, which include the quantum phase estimation algorithm. In contrast, few have assessed the performance of near-term quantum algorithms, which include the variational quantum eigensolver (VQE) algorithm. Recently, a large-scale benchmark study [Gonthier et al. 2020] found evidence that the performance of the variational quantum eigensolver for a set of industry-relevant molecules may be too inefficient to be of practical use. This motivates the need for developing and assessing methods that improve the efficiency of VQE. In this work, we predict the runtime of the energy estimation subroutine of VQE when using robust amplitude estimation (RAE) to estimate Pauli expectation values. Under conservative assumptions, our resource estimation predicts that RAE can reduce the runtime over the standard estimation method in VQE by one to two orders of magnitude. Despite this improvement, we find that the runtimes are still too large to be practical. These findings motivate two complementary efforts towards quantum advantage: 1) the investigation of more efficient near-term methods for ground state energy estimation and 2) the development of problem instances that are of industrial value and classically challenging, but better suited to quantum computation.

Johnson, Peter D.↗
DOE OSTI2022

Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility

The binding free energy between a ligand and its target protein is an essential quantity to know at all stages of the drug discovery pipeline. Assessing this value computationally can offer insight into where efforts should be focused in the pursuit of effective therapeutics to treat a myriad of diseases. In this work, we examine the computation of alchemical relative binding free energies with an eye for assessing reproducibility across popular molecular dynamics packages and free energy estimators. The focus of this work is on 54 ligand transformations from a diverse set of protein targets: MCL1, PTP1B, TYK2, CDK2, and thrombin. These targets are studied with three popular molecular dynamics packages: OpenMM, NAMD2, and NAMD3 alpha. Trajectories collected with these packages are used to compare relative binding free energies calculated with thermodynamic integration and free energy perturbation methods. The resulting binding free energies show good agreement between molecular dynamics packages with an average mean unsigned error between them of 0.50 kcal/mol. The correlation between packages is very good, with the lowest Spearman’s, Pearson’s and Kendall’s tau correlation coefficients being 0.92, 0.91, and 0.76, respectively. Agreement between thermodynamic integration and free energy perturbation is shown to be very good when using ensemble averaging.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Ultrafast Correlation Energy Estimator

A virtually no-cost method is proposed that can compute the correlation energies of general, covalently bonded, organic, and inorganic molecules (including conjugated π-electron systems) with a well-defined dominant Lewis structure at the accuracy of 99.5% of the near-exact values determined by the coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] in the complete-basis-set (CBS) limit. This Correlation Energy Per Bond (CEPB) method assigns a partial correlation energy to each bond type (characterized by the identities of the two atoms forming the bond and its integer bond order) and to a lone pair, regardless of the bond length, bond angle, sp-hybridization, π-electron conjugation, ionicity, noncovalent interactions, etc. At its current stage, the method is mainly suitable for near-equilibrium geometries. The correlation energies per bond are determined by a fit to the CCSD(T)/CBS benchmarks. It can neither improve the equilibrium structures nor discern conformers or positional isomers, yet its accuracy for reaction energies rivals that of the second-order Møller–Plesset perturbation theory, which is far more expensive. Its promising performance underscores the possibility that surprisingly compact, chemically intuitive molecular fragments exist into which correlation energies can be partitioned, leading to various ultrafast correlation-energy estimators tailored to different purposes.

Binding energy↗
DOE OSTI2025

Nonadiabatic Force Matching for Alchemical Free-Energy Estimation

We propose a method to compute free-energy differences from nonadiabatic alchemical transformations by using flow-based generative models. The method, nonadiabatic force matching, hinges on estimating the dissipation along an alchemical switching process in terms of a nonadiabatic force field that can be learned through stochastic flow matching. The learned field can be used in conjunction with short-time trajectory data to evaluate upper and lower bounds on the alchemical free energy that variationally converge to the exact value if the field is optimal. Applying the method to evaluate the alchemical free energy of atomistic models shows that it can substantially reduce the simulation cost of a free-energy estimate at a negligible loss of accuracy when compared with thermodynamic integration.

Computational chemistry↗
DOE OSTI2022

Quantum Krylov subspace algorithms for ground- and excited-state energy estimation

Quantum Krylov subspace diagonalization (QKSD) algorithms provide a low-cost alternative to the conventional quantum phase estimation algorithm for estimating the ground- and excited-state energies of a quantum many-body system. While QKSD algorithms typically rely on using the Hadamard test for estimating Krylov subspace matrix elements of the form $\langle \phi_i|e^{-\widehat{H}τ}|\phi_j\rangle$, the associated quantum circuits require an ancilla qubit with controlled multiqubit gates that can be quite costly for near-term quantum hardware. In this paper, we show that a wide class of Hamiltonians relevant to condensed-matter physics and quantum chemistry contain symmetries that can be exploited to avoid the use of the Hadamard test. We propose a multifidelity estimation protocol that can be used to compute such quantities, showing that our approach, when combined with efficient single-fidelity estimation protocols, provides a substantial reduction in circuit depth. In addition, here we develop a unified theory of quantum Krylov subspace algorithms and present three quantum-classical algorithms for the ground- and excited-state energy estimation problems, where each algorithm provides various advantages and disadvantages in terms of total number of calls to the quantum computer, gate depth, classical complexity, and stability of the generalized eigenvalue problem within the Krylov subspace.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗