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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 OSTI2018

Big Data Mining for Assessing Calibration of Building Energy Models

Residential and commercial buildings in China, India, the United States (US), United Kingdom (UK), and Italy consume 39-45% of each nation's primary energy. Building energy models can be used to automatically optimize the return-on-investment for retrofits to improve a building’s energy efficiency. However, with an average of 3,000 building descriptors necessary to accurately simulate a single building, there is a market need to reduce the transaction cost for creating a more robust model for simulating every building in a city and accurately estimate savings prior to capital expenditures.We used two of the world’s fastest supercomputers, assembled unique datasets, and developed innovative algorithms for big data mining to assess different methods to create an accurate building energy model. The team has leveraged a total of eight high performance computing resources and 218 servers to analyze the best methods, metrics, and algorithms for creating an accurate building energy model beyond current industry standards necessary for private-sector financing. The project developed the world’s fastest buildings simulator, has completed over 8 million simulations totaling over 300TB, and mined this data with over 130,000 parallel artificial intelligence algorithms. This was used to quantify accuracy of AI-developed calibration algorithms with results that surpass industry standard guidelines and can identify individual building parameters to between 15% and 32% of their actual value.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

False Indications of Dose-Response Nonlinearity in Large Epidemiologic Cancer Radiation Cohort Studies; A Simulation Exercise

This study explores the likely prevalence of false indications of dose-response nonlinearity in large epidemiologic cancer radiation cohort studies (A-bomb survivors, INWORKS, Techa River). Reasons: Increasing numbers of tests of nonlinearity are being made in studies. Hypothesized nonlinear dose-response models have been justified to policy makers by analyses that rely in part on isolated findings that could be statistical fluctuations. After removing dose nonlinearity (linearization) by adjusting person-years of observation at each dose category, indications of nonlinearity, necessarily false, were counted in 5,000 randomized replications of six datasets. The average frequency of any false positive for five indicators of nonlinearity tested against a linear null was roughly 25% in Monte Carlo simulations per study, consistent with binomial calculations, increasing to ~50% within 6 studies assessed. Comparable frequencies were found using Akaike's information criterion (AIC) for model selection or multi-model averaging. False above-zero threshold doses were found more than 50% of the time, averaging to 0.05 Gy, consistent with findings in the 6 studies. Such bias, uncorrected, could distort meta-analyses of multiple studies, because meta-analyses can incorporate high P value findings. AIC-based correction for the extra threshold parameter lowered these false occurrences to 8 to 19%. Given the simulation rates, the possibility of false positives might be noted when isolated findings of nonlinearity are discussed in a regulatory context. When reporting a threshold dose with a P value > 0.05, it would be informative to note the expected high false prevalence rate due to bias.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

CMIP6-based Multi-model Hydroclimate Projection over the Conterminous US, Version 1.1

This dataset presents a suite of high-resolution downscaled hydro-climate projections over the conterminous United States (CONUS) based on multiple selected Global Climate Models (GCMs) from the Coupled Models Intercomparison Project phase 6 (CMIP6). The CMIP6 GCMs are downscaled using either statistical (DBCCA) or dynamical (RegCM) downscaling approaches based on two meteorological reference datasets (Daymet and Livneh). Subsequently, the downscaled precipitation, temperature, and wind speed are employed to drive two calibrated hydrologic models (VIC and PRMS), enabling the simulation of projected future hydrologic responses across the CONUS. Each ensemble member covers the 1980-2019 baseline and 2020-2059 near-future periods under the high-end (SSP585) emission scenario. Moreover, utilizing only DBCCA and Daymet, the projections are further extended to the 2060-2099 far-future period and across three additional emission scenarios (SSP370, SSP245, and SSP126). This dataset is formulated to support the SECURE Water Act Section 9505 Assessment for the US Department of Energy (DOE) Water Power Technologies Office (WPTO). For further details on this dataset, please refer to Kao et al. (2022) and Rastogi et al. (2022).

13 HYDRO ENERGY↗
DOE OSTI2026

Data, model inputs, and analysis scripts associated with a manuscript on stream intermittency controls across spatial scales in Pacific Northwest watersheds

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the manuscript "Hydroclimatic Memory and Watershed Template Shape Stream Intermittency: Multi-scale Attribution Using Process-based Simulation and Explainable ML" by Niroula et al. (2026), submitted to Water Resources Research (WRR). The study investigates the dominant controls on stream intermittency across local, reach, and watershed scales using a coupled process-based simulation and explainable machine-learning framework. Long-term daily simulations from the Advanced Terrestrial Simulator (ATS) were used to generate wetness states and ponded-depth responses over river-corridor cells. These ATS outputs were then aggregated across scales and used to train XGBoost (eXtreme Gradient Boosting) models. SHAP (SHapley Additive exPlanations) was applied to quantify the relative importance of hydroclimatic forcings, watershed template attributes, and antecedent-memory effects in shaping intermittency behavior. The analysis is carried out for three contrasting Pacific Northwest watersheds: Oak Creek (OCW), American River Watershed (ARW), and H.J. Andrews (HJA). Across these testbeds, the package contains ATS-ready watershed inputs, ATS run configuration and selected output files, model-evaluation data products, intermittency-analysis datasets, machine-learning target-feature tables, SHAP outputs, and notebooks used to organize, analyze, and visualize results. At a high level, the package documents a workflow in which ATS provides the physically based simulation backbone and explainable machine learning is used as a post-processing attribution tool. The contents are intended to support interpretation of the manuscript figures and results, provide context for how intermittency metrics were generated at multiple scales, and preserve the key artifacts needed to understand and reuse the analysis workflow. The package contains a high-level directory summary file (`summary.txt`) and four main content folders (1) `evaluation_plots` contains evaluation figures and supporting evaluation datasets; (2) `intermittency_plots` contains intermittency-focused analysis notebook and prepared datasets; (3) `ml-training-and-shap_values_plots` contains ML training inputs, SHAP outputs, and figure-generation notebooks; and (4) `watershed_mesh_and_ats_input` contains ATS model setup materials, forcing inputs, geometry, and selected run files. More specifically, the `evaluation_plots` folder contains the notebook used for ATS evaluation plotting and site-specific evaluation datasets. These include evapotranspiration and water-balance products for three watersheds, as well as an Oak Creek field-measurement discharge file. The `intermittency_plots` folder contains the notebook used for intermittency analysis and the prepared datasets used to analyze intermittent and non-intermittent wetness behavior across the study watersheds. The `ml-training-and-shap_values_plots` folder contains notebooks and outputs for the machine-learning and explainability workflow. This includes the main XGBoost and SHAP notebook(s), a beeswarm plotting notebook, target-feature tables for machine-learning training, SHAP summary tables, and per-sample SHAP value archives. The `watershed_mesh_and_ats_input` folder contains ATS-related watershed inputs and supporting materials. This includes mesh and shape products, ATS-readable LAI and meteorological forcing inputs, selected ATS spinup and transient-run files, and a watershed workflow example notebook. Subdirectories are organized by watershed where applicable.All files are .cpg (codepage files), .csv (comma-separated values), .dbf (database files), .exo (Exodus mesh format), .h5 (HDF5 format), .ipynb (Jupyter notebooks), .pkl (Python pickle), .prj (projection files), .sh (shell scripts), .shp (shapefile geometry), .shx (shapefile index), .txt (text files), or .xml (markup data).

Advanced Terrestrial Simulator↗
DOE OSTI2012

Adaptive Breast Radiation Therapy Using Modeling of Tissue Mechanics: A Breast Tissue Segmentation Study

Purpose: To validate and compare the accuracy of breast tissue segmentation methods applied to computed tomography (CT) scans used for radiation therapy planning and to study the effect of tissue distribution on the segmentation accuracy for the purpose of developing models for use in adaptive breast radiation therapy. Methods and Materials: Twenty-four patients receiving postlumpectomy radiation therapy for breast cancer underwent CT imaging in prone and supine positions. The whole-breast clinical target volume was outlined. Clinical target volumes were segmented into fibroglandular and fatty tissue using the following algorithms: physical density thresholding; interactive thresholding; fuzzy c-means with 3 classes (FCM3) and 4 classes (FCM4); and k-means. The segmentation algorithms were evaluated in 2 stages: first, an approach based on the assumption that the breast composition should be the same in both prone and supine position; and second, comparison of segmentation with tissue outlines from 3 experts using the Dice similarity coefficient (DSC). Breast datasets were grouped into nonsparse and sparse fibroglandular tissue distributions according to expert assessment and used to assess the accuracy of the segmentation methods and the agreement between experts. Results: Prone and supine breast composition analysis showed differences between the methods. Validation against expert outlines found significant differences (P<.001) between FCM3 and FCM4. Fuzzy c-means with 3 classes generated segmentation results (mean DSC = 0.70) closest to the experts' outlines. There was good agreement (mean DSC = 0.85) among experts for breast tissue outlining. Segmentation accuracy and expert agreement was significantly higher (P<.005) in the nonsparse group than in the sparse group. Conclusions: The FCM3 gave the most accurate segmentation of breast tissues on CT data and could therefore be used in adaptive radiation therapy-based on tissue modeling. Breast tissue segmentation methods should be used with caution in patients with sparse fibroglandular tissue distribution.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

On the role of geometrically necessary dislocations in void formation and growth in response to shock loading conditions in wrought and additively manufactured Ta

This study investigates the role of geometrically necessary dislocations (GNDs) and microstructure on void nucleation and growth in wrought and additively manufactured (AM) tantalum subjected to high-strain rate loading. Multi-modal 3D data was collected using TriBeam tomography to calculate GND densities and their spatial relationship to voids. A microstructural comparison between the wrought and AM samples identified distinct void shapes and locations, with intragranular voids and more spherical voids frequently observed in the AM dataset. Results indicate that voids preferentially form at both high-angle grain boundaries and low-angle subgrain boundaries, the latter of which are frequently observed in the AM material. Through a radial distribution analysis of all voids in the datasets, significant GND localization to near-void-surface regions was observed in both samples. 3D crystal plasticity simulations were employed to extend the experimental observations, revealing higher void growth rates in [111] oriented grains when compared to [001] grains. The simulations also suggest that GNDs can be generated as part of the void growth process, with more GND accumulation for growth in a [111] grain than a [001] grain. These findings provide valuable insights into the links between nanoscale void nucleation, mesoscale void growth, and microstructural effects in dynamically loaded tantalum.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Digital pile-up rejection for plutonium experiments with solution-grown stilbene

A solution-grown stilbene detector was used in several experiments with plutonium samples including plutonium oxide, mixed oxide, and plutonium metal samples. Neutrons from different reactions and plutonium isotopes are accompanied by numerous gamma rays especially by the 59-keV gamma ray of 241Am. Identifying neutrons correctly is important for nuclear nonproliferation applications and makes neutron/gamma discrimination and pile-up rejection necessary. Each experimental dataset is presented with and without pile-up filtering using a previously developed algorithm. The experiments were simulated using MCNPX-PoliMi, a Monte Carlo code designed to accurately model scintillation detector response. Collision output from MCNPX-PoliMi was processed using the specialized MPPost post-processing code to convert neutron energy depositions event-by-event into light pulses. The model was compared to experimental data after pulse-shape discrimination identified waveforms as gamma ray or neutron interactions. We show that the use of the digital pile-up rejection algorithm allows for accurate neutron counting with stilbene to within 2% even when not using lead shielding

Bourne, M. M.↗
DOE OSTI2017

Data preservation at the Fermilab Tevatron

The Fermilab Tevatron collider's data-taking run ended in September 2011, yielding a dataset with rich scientific potential. The CDF and D0 experiments each have approximately 9 PB of collider and simulated data stored on tape. A large computing infrastructure consisting of tape storage, disk cache, and distributed grid computing for physics analysis with the Tevatron data is present at Fermilab. The Fermilab Run II data preservation project intends to keep this analysis capability sustained through the year 2020 and beyond. To achieve this goal, we have implemented a system that utilizes virtualization, automated validation, and migration to new standards in both software and data storage technology and leverages resources available from currently-running experiments at Fermilab. Lastly, these efforts have also provided useful lessons in ensuring long-term data access for numerous experiments, and enable high-quality scientific output for years to come.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds

Repetitive exposure to a chemical agent can induce an immune reaction in inherently susceptible individuals that leads to skin sensitization. Although many chemicals have been reported as skin sensitizers, there have been very few rigorously validated QSAR models with defined applicability domains (AD) that were developed using a large group of chemically diverse compounds. In this study, we have aimed to compile, curate, and integrate the largest publicly available dataset related to chemically-induced skin sensitization, use this data to generate rigorously validated and QSAR models for skin sensitization, and employ these models as a virtual screening tool for identifying putative sensitizers among environmental chemicals. We followed best practices for model building and validation implemented with our predictive QSAR workflow using Random Forest modeling technique in combination with SiRMS and Dragon descriptors. The Correct Classification Rate (CCR) for QSAR models discriminating sensitizers from non-sensitizers was 71–88% when evaluated on several external validation sets, within a broad AD, with positive (for sensitizers) and negative (for non-sensitizers) predicted rates of 85% and 79% respectively. When compared to the skin sensitization module included in the OECD QSAR Toolbox as well as to the skin sensitization model in publicly available VEGA software, our models showed a significantly higher prediction accuracy for the same sets of external compounds as evaluated by Positive Predicted Rate, Negative Predicted Rate, and CCR. These models were applied to identify putative chemical hazards in the Scorecard database of possible skin or sense organ toxicants as primary candidates for experimental validation. - Highlights: • It was compiled the largest publicly-available skin sensitization dataset. • Predictive QSAR models were developed for skin sensitization. • Developed models have higher prediction accuracy than OECD QSAR Toolbox. • Putative chemical hazards in the Scorecard database were found using our models.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Ligand-Binding-Site Refinement to Generate Reliable Holo Protein Structure Conformations from Apo Structures

The first important step in a structure-based virtual screening is the judicious selection of a receptor protein. In cases where the holo protein receptor structure is unavailable, significant reduction in virtual screening performance has been reported. In this work, we present a robust method to generate reliable holo protein structure conformations from apo structures using molecular dynamics (MD) simulation with restraints derived from holo structure binding-site templates. We perform benchmark tests on two different datasets: 40 structures from a directory of useful decoy-enhanced (DUD-E) and 84 structures from the Gunasekaran dataset. Our results show successful refinement of apo binding-site structures toward holo conformations in 82% of the test cases. In addition, virtual screening performance of 40 DUD-E structures is significantly improved using our MD-refined structures as receptors with an average enrichment factor (EF), an EF1% value of 6.2 compared to apo structures with 3.5. Docking of native ligands to the refined structures shows an average ligand root mean square deviation (RMSD) of 1.97 Å (DUD-E dataset and Gunasekaran dataset) relative to ligands in the holo crystal structures, which is comparable to the self-docking (i.e., docking of the native ligand back to its crystal structure receptor) average, 1.34 Å (DUD-E dataset) and 1.36 Å (Gunasekaran dataset). On the other hand, docking to the apo structures yields an average ligand RMSD of 3.65 Å (DUD-E) and 2.90 Å (Gunasekaran). These results indicate that our method is robust and can be useful to improve virtual screening performance of apo structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Predictions of Boron Phase Stability Using an Efficient Bayesian Machine Learning Interatomic Potential

Thermodynamic phase stability of three elemental boron allotropes, i.e., α-B, β-B, and γ-B, was investigated using a Bayesian interatomic potential trained via a sparse Gaussian process (SGP). SGP potentials trained with datasets from on-the-fly active learning achieve quantum mechanical level accuracy when employed in molecular dynamics simulations to predict wide-ranging thermodynamic, structural, and vibrational properties. The simulated phase diagram (500~1400 K and 0~16 GPa) agrees with experimental measurements. The SGP-based MD simulations also successfully predicted that the B13 defect is critical in stabilizing β-B below 700 K. At higher temperatures, the entropy becomes the dominant factor, making β-B the more stable phase over α-B. Furthermore, this Letter demonstrates that SGP potentials based on a training set consisting of defect-free-only systems could make correct predictions of defect-related phenomena in solid-state crystals, paving the path to investigate crystal phase stability and transitions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Comparison of Current and Future PM2.5 Air Quality in China Under CMIP6 and DPEC Emission Scenarios

The latest scenarios for the sixth Coupled Model Intercomparison Project (CMIP6) provide opportunities to explore future climate and air pollution mitigation pathways with socioeconomic features. However, to what extent inadequate consideration of region-specific policies in the CMIP6 scenarios would affect regional air quality projections is still not clear. Here, we simulated China’s future PM2.5 concentrations and compositions with local policy-based scenarios and the original CMIP6 datasets, for the first time estimating future air quality differences induced by the lack of local pollution control policies in the CMIP6 scenarios. We found that the CMIP6-driven projections overestimate major chemical aerosols by 10% – 70% in 2015 and fail to capture the rapid PM2.5 concentration decline during 2015–2019. Near-term differences further lead to 43% – 49% (5 – 9 µg/m3) PM2.5 overpredictions in 2050 in CMIP6 scenarios compared with policy-based mitigation scenarios. Our study demonstrates the indispensable influences of local policies on regional analyses and suggests that the research community should incorporate more region-specific information in future scenario designs.

Cheng, Jing↗
DOE OSTI2020

Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide

We propose an active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential (GAP). Our active learning scheme consists of an unsupervised machine learning (ML) scheme coupled with a Bayesian optimization technique that evaluates the GAP model. We apply this scheme to a Hafnium dioxide (HfO 2 ) dataset generated from a "melt-quench" ab initio molecular dynamics (AIMD) protocol. Our results show that the active learning scheme, with no prior knowledge of the dataset, is able to extract a configuration that reaches the required energy fit tolerance. Further, molecular dynamics (MD) simulations performed using this active learned GAP model on 6144 atom systems of amorphous and liquid state elucidate the structural properties of HfO 2 with near ab initio precision and quench rates (i.e., 1.0 K/ps) not accessible via AIMD. The melt and amorphous X-ray structural factors generated from our simulation are in good agreement with experiment. In addition, the calculated diffusion constants are in good agreement with previous ab initio studies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A labeled dataset for building HVAC systems operating in faulted and fault-free states

Abstract Open data is fueling innovation across many fields. In the domain of building science, datasets that can be used to inform the development of operational applications - for example new control algorithms and performance analysis methods - are extremely difficult to come by. This article summarizes the development and content of the largest known public dataset of building system operations in faulted and fault free states. It covers the most common HVAC systems and configurations in commercial buildings, across a range of climates, fault types, and fault severities. The time series points that are contained in the dataset include measurements that are commonly encountered in existing buildings as well as some that are less typical. Simulation tools, experimental test facilities, and in-situ field operation were used to generate the data. To inform more data-hungry algorithms, most of the simulated data cover a year of operation for each fault-severity combination. The data set is a significant expansion of that first published by the lead authors in 2020.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Assessment of fine-tuned large language models for real-world chemistry and material science applications

The current generation of large language models (LLMs) has limited chemical knowledge. Recently, it has been shown that these LLMs can learn and predict chemical properties through fine-tuning. Using natural language to train machine learning models opens doors to a wider chemical audience, as field-specific featurization techniques can be omitted. In this work, we explore the potential and limitations of this approach. We studied the performance of fine-tuning three open-source LLMs (GPT-J-6B, Llama-3.1-8B, and Mistral-7B) for a range of different chemical questions. We benchmark their performances against “traditional” machine learning models and find that, in most cases, the fine-tuning approach is superior for a simple classification problem. Depending on the size of the dataset and the type of questions, we also successfully address more sophisticated problems. The most important conclusions of this work are that, for all datasets considered, their conversion into an LLM fine-tuning training set is straightforward and that fine-tuning with even relatively small datasets leads to predictive models. These results suggest that the systematic use of LLMs to guide experiments and simulations will be a powerful technique in any research study, significantly reducing unnecessary experiments or computations.

Van Herck, Joren↗
DOE OSTI2024

Digital twins and deep learning segmentation of defects in monolayer MX 2 phases

Developing methods to understand and control defect formation in nanomaterials offers a promising route for materials discovery. Monolayer MX 2 phases represent a particularly compelling case for defect engineering of nanomaterials due to the large variability in their physical properties as different defects are introduced into their structure. However, effective identification and quantification of defects remain a challenge even as high-throughput scanning transmission electron microscopy methods improve. This study highlights the benefits of employing first principles calculations to produce digital twins for training deep learning segmentation models for defect identification in monolayer MX 2 phases. Around 600 defect structures were obtained using density functional theory calculations, with each monolayer MX 2 structure being subjected to multislice simulations for the purpose of generating the digital twins. Several deep learning segmentation architectures were trained on this dataset, and their performances evaluated under a variety of conditions such as recognizing defects in the presence of unidentified impurities, beam damage, grain boundaries, and with reduced image quality from low electron doses. Further, this digital twin approach allows benchmarking different deep learning architectures on a theory dataset, which enables the study of defect classification under a broad array of finely controlled conditions. It thus opens the door to resolving the underpinning physical reasons for model shortcomings and potentially chart paths forward for automated discovery of materials defect phases in experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Data preservation at the Fermilab Tevatron

The Fermilab Tevatron collider's data-taking run ended in September 2011, yielding a dataset with rich scientific potential. The CDF and DO experiments each have nearly 9 PB of collider and simulated data stored on tape. A large computing infrastructure consisting of tape storage, disk cache, and distributed grid computing for physics analysis with the Tevatron data is present at Fermilab. The Fermilab Run II data preservation project intends to keep this analysis capability sustained through the year 2020 or beyond. To achieve this, we are implementing a system that utilizes virtualization, automated validation, and migration to new standards in both software and data storage technology as well as leveraging resources available from currently-running experiments at Fermilab. Furthermore, these efforts will provide useful lessons in ensuring long-term data access for numerous experiments throughout high-energy physics, and provide a roadmap for high-quality scientific output for years to come.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2023

Energy-Centric Cooperative Onramp Merging Strategy: An Analytical Solution

Cooperative highway onramp merging plays an important role in mitigating highway traffic congestion. A crucial component of a cooperative merging system is the merging sequence strategy, which determines each merging participant's order to reach the merging point. Existing merging sequence strategies can be classified into rule-based and optimization-based approaches. The rule-based strategies can be effortlessly implemented with a light online computational burden. However, they may not achieve the optimal energy efficiency. In contrast, the optimization-based strategies can yield the optimal merging sequence to minimize fuel consumption, but typically involve computationally expensive numerical optimization. To leverage the advantages from both sides, we propose a novel merging sequence strategy that can minimize fuel consumption while avoiding online numerical optimization. The key idea is to analytically formulate the expected fuel consumption of each merging participant. Using a realistic highway onramp scenario based on the NGSIM dataset, we validate the performance and the computational efficiency of the proposed merging sequence strategy via SUMO/SIMULINK joint simulation.

Wang, Zejiang↗