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DOE OSTI2021

Eject, crash, or survive: Using machine learning to predict orbital instability of exoplanetary systems

Astronomers throughout history, including titans like Kepler and Newton, have tackled planetary dynamics and orbital instability. Despite strides taken in research, understanding the evolution of planetary orbits remains an intricate, computationally expensive, and analytically unsolved problem. I apply machine learning classification methods to numerical simulations of planetary systems in order to predict the long-term fate of the planet - whether the planet remains in a stable orbit or not. My method uses the first 41.1 years (≤ 500 orbits) of data from a planet’s simulation to calculate 17 dynamically-motivated metrics; I trained my classifier on these features to predict a planet’s stability after 107 years. At 84.33%, my classifier was comparable in accuracy to pre-existing literature, despite using significantly less computational power than most other methods. In my research, I found that the standard deviation of eccentricity, mass ratios for neighboring planets, and semi-major axis ratio with the outer planet neighbor to be the most predictive features of instability. I propose reasons for the importance of these features, their role in planetary dynamics, as well as possible explanations for why some planets were misclassified. By understanding the important metrics of instability and reasons for misclassification, we can begin to understand more about system architectures, orbital motion and dynamics, and the formation and evolution of the exoplanetary systems. This is applicable in our own Solar System, and with exoplanet discovery missions such as TESS, this research becomes especially relevant in understanding the new exoplanetary systems we discover.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Eject, crash, or survive: Using machine learning to predict orbital instability of exoplanetary systems

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Evaluating the factors influencing accuracy, interpretability, and reproducibility in the use of machine learning classifiers in biology to enable standardization

The complexity and variability of biological data has promoted the increased use of machine learning methods to understand processes and predict outcomes. These same features complicate reliable, reproducible, interpretable, and responsible use of such methods, resulting in questionable relevance of the derived. outcomes. Here we systematically explore challenges associated with applying machine learning to predict and understand biological processes using a well- characterized in vitro experimental system. We evaluated factors that vary while applying machine learning classifers: (1) type of biochemical signature (transcripts vs. proteins), (2) data curation methods (pre- and post-processing), and (3) choice of machine learning classifier. Using accuracy, generalizability, interpretability, and reproducibility as metrics, we found that the above factors significantly mod- ulate outcomes even within a simple model system. Our results caution against the unregulated use of machine learning methods in the biological sciences, and strongly advocate the need for data standards and validation tool-kits for such studies.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

2022 Standard Scenarios Report: A U.S. Electricity Sector Outlook

This report documents the eighth edition of the annual Standard Scenarios. It summarizes 70 forward-looking scenarios of the U.S. electricity sector that have been designed to capture a wide range of possible futures. In August 2022, the United States Congress passed the Inflation Reduction Act (IRA), a law aimed at accelerating U.S. decarbonization, clean energy manufacturing, and deployment of new power and end-use technologies. This year’s scenarios include representations of the main electricity-sector provisions from IRA and the potential impact on electricity demand. The Standard Scenarios are simulated using the Regional Energy Deployment System (ReEDS) model, which projects utility-scale electricity sector evolution for the contiguous United States using a system-wide, least-cost approach subject to policy and operational constraints. A subset of the scenarios are simulated in the PLEXOS production cost model to obtain a broader suite of metrics at the hourly resolution, which are made available through the National Renewable Energy Laboratory’s (NREL’s) annual Cambium data sets. The scenarios can be viewed and downloaded from NREL’s Scenario Viewer. Annual results are available for the full suite of scenarios in the Standard Scenarios projects in the viewer, whereas the Cambium projects contain hourly data for a subset of scenarios. The Standard Scenarios includes a scenario called the Mid-case, which has central or median values for core inputs such as technology costs and fuel prices, moderately paced demand growth averaging 1.3% per year, and electricity sector policies as they existed in September 2022 (including IRA). The remaining 69 scenarios are created by varying inputs such as technology and fuel prices, resource availability, demand growth, whether nascent generation technologies are allowed, and by introducing national decarbonization constraints.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

Development and Application of Schema Based Occupant-Centric Building Performance Metrics

Occupant behavior can significantly influence the operation and performance of buildings. Many occupant-centric key performance indicators (KPIs) rely on having accurate counts of the number of occupants in a building, which is very different to how occupancy information is currently collected in the majority of buildings today. To address this gap, the authors develop a standardized methodology for the calculation of percent space utilization for buildings, which is formulated with respect to two prevalent operational data schemas: the Brick Schema and Project Haystack. The methodology is scalable across different levels of spatial granularity and irrespective of sensor placement. Moreover, the methods are intended to make use of typical occupancy sensors that capture presence level occupancy and not counts of people. Since occupant-hours is a preferable metric to use in KPI calculations, a method to convert between percent space utilization and occupant-hours using the design occupancy for a space is also developed. The methodology is demonstrated on a small commercial office space in Boulder, Colorado using data collected between June 2018 and February 2019. A multiple linear regression is performed that shows strong evidence for a relationship between building energy consumption and percent space utilization.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS2016

Air Traffic Controller Acceptability of Unmanned Aircraft System Detect-and-Avoid Thresholds

A human-in-the-loop experiment was conducted with 15 retired air traffic controllers to investigate two research questions: (a) what procedures are appropriate for the use of unmanned aircraft system (UAS) detect-and-avoid systems, and (b) how long in advance of a predicted close encounter should pilots request or execute a separation maneuver. The controller participants managed a busy Oakland air route traffic control sector with mixed commercial/general aviation and manned/UAS traffic, providing separation services, miles-in-trail restrictions and issuing traffic advisories. Controllers filled out post-scenario and post-simulation questionnaires, and metrics were collected on the acceptability of procedural options and temporal thresholds. The states of aircraft were also recorded when controllers issued traffic advisories. Subjective feedback indicated a strong preference for pilots to request maneuvers to remain well clear from intruder aircraft rather than deviate from their IFR clearance. Controllers also reported that maneuvering at 120 seconds until closest point of approach (CPA) was too early; maneuvers executed with less than 90 seconds until CPA were more acceptable. The magnitudes of the requested maneuvers were frequently judged to be too large, indicating a possible discrepancy between the quantitative UAS well clear standard and the one employed subjectively by manned pilots. The ranges between pairs of aircraft and the times to CPA at which traffic advisories were issued were used to construct empirical probability distributions of those metrics. Given these distributions, we propose that UAS pilots wait until an intruder aircraft is approximately 80 seconds to CPA or 6 nmi away before requesting a maneuver, and maneuver immediately if the intruder is within 60 seconds and 4 nmi. These thresholds should make the use of UAS detect and avoid systems compatible with current airspace procedures and controller expectations.

unmanned aircraft systems↗

DOE OSTI2021

International collaboration framework for the calculation of performance loss rates: Data quality, benchmarks, and trends (towards a uniform methodology)

Abstract The IEA PVPS Task 13 group, experts who focus on photovoltaic performance, operation, and reliability from several leading R&D centers, universities, and industrial companies, is developing a framework for the calculation of performance loss rates of a large number of commercial and research photovoltaic (PV) power plants and their related weather data coming across various climatic zones. The general steps to calculate the performance loss rate are (i) input data cleaning and grading; (ii) data filtering; (iii) performance metric selection, corrections, and aggregation; and finally, (iv) application of a statistical modeling method to determine the performance loss rate value. In this study, several high‐quality power and irradiance datasets have been shared, and the participants of the study were asked to calculate the performance loss rate of each individual system using their preferred methodologies. The data are used for benchmarking activities and to define capabilities and uncertainties of all the various methods. The combination of data filtering, metrics (performance ratio or power based), and statistical modeling methods are benchmarked in terms of (i) their deviation from the average value and (ii) their uncertainty, standard error, and confidence intervals. It was observed that careful data filtering is an essential foundation for reliable performance loss rate calculations. Furthermore, the selection of the calculation steps filter/metric/statistical method is highly dependent on one another, and the steps should not be assessed individually.

14 SOLAR ENERGY↗

DOE OSTI2022

Stable parallel training of Wasserstein conditional generative adversarial neural networks

In this work, we propose a stable, parallel approach to train Wasserstein conditional generative adversarial neural networks (W-CGANs) under the constraint of a fixed computational budget. Differently from previous distributed GANs training techniques, our approach avoids inter-process communications, reduces the risk of mode collapse and enhances scalability by using multiple generators, each one of them concurrently trained on a single data label. The use of the Wasserstein metric also reduces the risk of cycling by stabilizing the training of each generator. We illustrate the approach on the CIFAR10, CIFAR100, and ImageNet1k datasets, three standard benchmark image datasets, maintaining the original resolution of the images for each dataset. Performance is assessed in terms of scalability and final accuracy within a limited fixed computational time and computational resources. To measure accuracy, we use the inception score, the Fréchet inception distance, and image quality. An improvement in inception score and Fréchet inception distance is shown in comparison to previous results obtained by performing the parallel approach on deep convolutional conditional generative adversarial neural networks as well as an improvement of image quality of the new images created by the GANs approach. Weak scaling is attained on both datasets using up to 2000 NVIDIA V100 GPUs on the OLCF supercomputer Summit.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

A Guide to Nonaqueous Electrochemistry of f-Element Complexes

Electrochemistry is a powerful tool for assessing and understanding the redox chemistry of molecular complexes. Cyclic voltammetry enables the f-element community to study molecules in unusually high or low oxidation states, which potentially pose important broad-scope questions of electronic structure. In the pursuit of boundary-pushing compounds, reactive air- and moisture-sensitive species are often encountered, which can be challenging to characterize, especially when they are chemically incompatible with certain solvents, electrolytes, or electrodes or when their potentials lie outside of common electrochemical windows. Nonaqueous solvents and pseudo reference electrodes complicate many of the standard practices in acquiring high-quality and reproducible electrochemical data. This guide presents a detailed discussion of selecting appropriate cell conditions and referencing and addresses metrics for evaluating electrochemical and chemical reversibility. These methodological approaches have been extended to best practices for the electrochemical analysis of radioactive transuranic complexes.

Electrodes↗

NASA NTRS2014

National Space Biomedical Research Institute (NSBRI) JSC Summer Projects

This project optimized the calorie content in a breakfast meal replacement bar for the Advanced Food Technology group. Use of multivariable optimization yielded the highest weight savings possible while simultaneously matching NASA Human Standards nutritional guidelines. The scope of this research included the study of shelf-life indicators such as water activity, moisture content, and texture analysis. Key metrics indicate higher protein content, higher caloric density, and greater mass savings as a result of the reformulation process. The optimization performed for this study demonstrated wide application to other food bars in the Advanced Food Technology portfolio. Recommendations for future work include shelf life studies on bar hardening and overall acceptability data over increased time frames and temperature fluctuation scenarios.

Dowdy, Forrest Ryan↗

NASA NTRS1994

Multi-Spacecraft Coherent Doppler and Ranging for Interplanetary Navigation

Future interplanetary mission concepts are increasingly focusing on multi-spacecraft missions and on small sample return missions which may involve the rendezvous between a spacecraft which brings a sample from the surface of a solar system body and a spacecraft which will return the sample to the Earth. These types of missions place tight requirements on the knowledge of the relative positions of the spacecraft. Historically spacecraft positions have been determined by the use of radio metric data (Doppler and range) between the spacecraft and terrestrial receiving stations. However, the various systems available place tight requirements on the stability of onboard frequency standards on each spacecraft and on the precision of the data extraction hardware on the spacecraft. An alternative is to extend the coherent ground to spacecraft link through one spacecraft to the other and then to the ground or back through the first spacecraft and to the ground receiver. Although this might appear initially to complicate the separation of the dynamics of the two spacecraft, this paper will show that in actual application, judicious selection of spacecraft transponder frequency ratios and the use of coherent Doppler and ranging and the derived observable, DRVID (Differenced Range vs. Integrated Doppler) can allow for the generation of observable equations which are dominated by the spacecraft to spacecraft link.

interplanetary↗

DOE OSTI2021

Making Data-Driven Policy Decisions for the Nation’s First Building Energy Performance Standards

Nearly every major U.S. city has committed itself to ambitious climate action goals – for Washington, DC this means a 50 percent reduction in greenhouse gases by 2032 and carbon neutrality by 2050. In support of these goals, Washington, DC has passed one of the most aggressive and practical climate action bills in the nation—with the Clean Energy DC Omnibus Act, DC became the first city in the U.S. to adopt energy performance standards for existing buildings. DC’s Building Energy Performance Standards (BEPS) require energy efficiency improvements for all commercial and multifamily buildings that do not meet a sector-specific minimum ENERGY STAR score or equivalent metric, with iterative compliance cycles every five years that will accelerate the pace of whole building retrofits. This paper explores this revolutionary policy framework and uses two data analysis projects that DC conducted to evaluate the potential impact of the BEPS and move towards carbon neutrality. First, we analyze the potential energy savings and greenhouse gas reductions, as well as potential cost impacts, from the implementation of a BEPS policy in DC We then examine the role of BEPS in a carbon neutrality strategy, how BEPS savings iterate over time, and what additional existing building improvements will be driven by the gravitational pull of new building codes on median performance. The paper highlights the benefits and limitations of such data-driven approaches to support policy decisions. Finally, we will review ongoing BEPS implementation, including expected policy directions, critical supportive programs, and lessons learned to date.

Bergfeld, Katie↗

DOE OSTI2024

DOE BSSD Performance Management Metrics Report Q2

The vision of the National Microbiome Data Collaborative (NMDC) centers on the concept of connecting data, people, and ideas to advance microbiome innovation and discovery. Building data infrastructure, while key to NMDC’s ability to execute on our vision, can only go so far in creating scientific impact. By fostering strong community partnerships and developing a set of robust community outreach and training programs, we are able to turn our products – the Submission Portal, NMDC EDGE, and the Data Portal – into tools that empower the scientific community. Our multi-pronged community building approach spans individual researchers, research teams, consortia and scientific societies, and institutions and federal agencies. To foster a collaborative and inclusive community-centered environment, we have identified three strategic objectives to promote an inclusive and connected community: (1) recognize and support the diverse research needs and perspectives of the microbiome research community; (2) promote best practices across the microbiome community, from researchers to funders, through community-driven practices (FAIR, CARE, and TRUST); and (3) build a microbiome ecosystem that enables scientific discovery and innovation across stakeholders. These strategic objectives allow our team to focus on impact across a diverse range of activities, from launching the American Society for Microbiology (ASM) Microbiome Data Prize to supporting the Ambassador and Champions programs fostering learning and building a collaborative network. We broadly communicate our work through social media (X/Twitter, LinkedIn, and Instagram), The Microbiome Standard (our quarterly newsletter), and Annual Reports. All our work is underpinned by a strong commitment to diversity, equity, and inclusion as articulated in our Action Plan that tracks progress towards key metrics. A core component of our engagement strategy is user research. User research ensures the Submission Portal, NMDC EDGE, Data Portal, and the new Field Notes mobile app are designed with and for the scientific community. Our user research efforts consist of asking researchers exploratory questions to collect information on researcher priorities, methodologies, and perceptions to ensure that we are aware of the current state of microbiome research. Our usability testing provides researchers with prototypes or test environments of the NMDC products, and we capture valuable information on how users interact with the products to make improvements. Given the diverse nature of microbiome work, we acknowledge that we are not aware of all pressing data challenges and thus rely on the research community to help us identify the most important issues to prioritize. To date, we have conducted 24 interviews and one beta-testing call with 10 participants across all NMDC products, which have generated 321 insights and 120 action items. Herein, we describe the ways we engage with the microbiome research community to advance the NMDC mission.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

A new control score concept for building performance assessment

In buildings, performance assessment often focuses on energy use with metrics such as energy use intensity (EUI) used to benchmark performance. However, energy performance of a building is fundamentally determined by the control system that engages the energy-using systems. There are two aspects of control that are of particular importance: (1) the ability to regulate process variables to their setpoints; and (2) whether the setpoints are at the right levels and/or following desired profiles. Most buildings do not reach their energy efficiency potential due to deficiencies in control performance and operators do not have access to metrics that can illuminate these deficiencies. Here this paper addresses this problem by providing novel techniques that combine these two aspects of control performance into a single standardized score on the scale of 0-10. The concept of a standardized control scores enables all systems in a building to be compared on the same scale and also for scores to be rolled up to different levels in the building and system hierarchy for system-wide analysis. The paper presents the theory for the method, describes a prototype tool for displaying scores, and presents results from application to a large building in Minneapolis.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Investigation of structural effects of aromatic compounds on sooting tendency with mechanistic insight into ethylphenol isomers

Small aromatic molecules with oxygen-containing functional groups are a promising class of fuel additives, as they can be readily sourced from depolymerized lignin. These oxygenated aromatic compounds (OACs) show a lower sooting tendency than aromatic hydrocarbons, but OACs having alkyl groups such as ethylphenol show a higher sooting tendency than other OACs such as phenol and anisole, despite the oxygen moiety. In this study, we investigate the relationship between chemical structure and soot precursor formation to explain observed differences in the sooting tendency of OACs and to gain insight into how alkyl or oxygenated substituents on the aromatic ring affect soot precursor formation. The weakest bond for 15 aromatic compounds was identified and cleavage of these bonds was shown to generate either benzyl or phenoxy radicals. A linear relationship between standard enthalpy of formation (ΔH f o ) of these radicals and the yield sooting index (YSI) was found, and thus ΔH f ° can be applied as a metric to estimate YSIs of various aromatic compounds; higher ΔH f o of a radical indicates an increase in the radical reactivity and leads to more soot precursor formation. Flow reactor experiments were performed for 2-ethylphenol and 3-ethylphenol to elucidate how ortho and meta substitution effects the sooting tendency. Soot precursors were identified from the experiment and their formation pathways were investigated computationally. 2-ethylphenol produces more oxygenated products than 3-ethylphenol since the ortho position has increased resonance stabilization of radical intermediates, which leads to lower YSI. Overall, these results further inform the selection of potential biomass-derived fuel blendstocks that have favorable sooting tendencies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Assessment methods for determining small changes in hearing performance over time

Although the behavioral pure-tone threshold audiogram is considered the gold standard for quantifying hearing loss, assessment of speech understanding, especially in noise, is more relevant to quality of life but is only partly related to the audiogram. Metrics of speech understanding in noise are therefore an attractive target for assessing hearing over time. However, speech-in-noise assessments have more potential sources of variability than pure-tone threshold measures, making it a challenge to obtain results reliable enough to detect small changes in performance. Here, this review examines the benefits and limitations of speech-understanding metrics and their application to longitudinal hearing assessment, and identifies potential sources of variability, including learning effects, differences in item difficulty, and between- and within-individual variations in effort and motivation. We conclude by recommending the integration of non-speech auditory tests, which provide information about aspects of auditory health that have reduced variability and fewer central influences than speech tests, in parallel with the traditional audiogram and speech-based assessments.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

BrickQA: Bridging the Semantic Gap in Building Operations with Dynamic Graph Exploration

While standardized ontologies like the Brick schema address data heterogeneity in Building Automation Systems (BAS), accessing this semantic data remains a challenge as domain experts often lack the expertise to formulate complex SPARQL queries. To bridge this gap, we present BrickQA, a Large Language Model (LLM)-based framework that translates natural language into executable SPARQL queries through structured query decomposition, dynamic schema exploration, and inline validation. BrickQA utilizes an iterative reasoning agent to actively navigate graph topology through dynamic exploration actions without requiring exhaustive context injection or model fine-tuning. This approach effectively mitigates hallucinations, particularly in large-scale building knowledge graphs. Empirical evaluation on BuildingQA, a standardized benchmark, demonstrates that BrickQA significantly outperforms ReAct baselines, delivering a 0.291–0.355 absolute F1 improvement while achieving 3 × –12.7 × higher token cost-efficiency. Beyond these metrics, the framework maintains structural fidelity across heterogeneous buildings and remains resilient to ambiguous queries without requiring site-specific fine-tuning. Furthermore, a case study on operational analytics validates the framework’s capability to handle temporal and aggregation constraints, effectively transforming abstract semantic models into actionable facility management insights.1

Ko, Yun-Dam↗

DOE OSTI2024

Modeling Spatial Asymmetries in Teleconnected Extreme Temperatures

Abstract Combining strengths from deep learning and extreme value theory can help describe complex relationships between variables where extreme events have significant impacts (e.g., environmental or financial applications). Neural networks learn complicated nonlinear relationships from large datasets under limited parametric assumptions. By definition, the number of occurrences of extreme events is small, which limits the ability of the data-hungry, nonparametric neural network to describe rare events. Inspired by recent extreme cold winter weather events in North America caused by atmospheric blocking, we examine several probabilistic generative models for the entire multivariate probability distribution of daily boreal winter surface air temperature. We propose metrics to measure spatial asymmetries, such as long-range anticorrelated patterns that commonly appear in temperature fields during blocking events. Compared to vine copulas, the statistical standard for multivariate copula modeling, deep learning methods show improved ability to reproduce complicated asymmetries in the spatial distribution of ERA5 temperature reanalysis, including the spatial extent of in-sample extreme events.

Krock, Mitchell L.↗