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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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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Towards Development of a Conceptual Model for Mercury in Bear Creek, Oak Ridge, Tennessee (FY23 Update)

Mercury concentrations in fish in Bear Creek are elevated and comparable to concentrations seen in fish in East Fork Poplar Creek (EFPC) on the Oak Ridge Reservation, even though aqueous inorganic mercury concentrations are orders of magnitude lower in Bear Creek than in EFPC. Acknowledging that the relationship between aqueous and fish tissue mercury concentrations is not linear, and that methylmercury (MeHg) concentrations are likely more related to fish tissue concentrations than aqueous total mercury (Hg T ) concentrations, MeHg production is not easily predicted or controlled. In Bear Creek, where aqueous Hg T concentrations are low, factors other than mercury loading drive the transformation of mercury to MeHg and subsequent trophic transfer to fish. Initial development of a waste disposal facility (Environmental Management Disposal Facility; EMDF) in Bear Creek Valley has begun, and operation of the EMDF has the potential to increase mercury inputs to Bear Creek. Consequently, understanding the factors contributing to elevated MeHg concentrations in water and fish in Bear Creek has increased relevance and importance. This report summarizes data from recent and historical compliance and investigatory studies with an eye toward building a conceptual model to understand the processes affecting mercury transport and transformation in the Bear Creek watershed, as well as to highlight key knowledge gaps in our understanding of these processes that warrant further investigation. The conceptual model will provide a strong technical basis for prioritizing and optimizing potential mitigation actions or best management practices to minimize potential negative effects of the EMDF related to mercury in Bear Creek.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Thermophysical Property Measurements of HTM and CM (Final Technical Report)

The goal of this project is to gather thermophysical property data – specifically, thermal conductivity, thermal diffusivity, and specific heat – of heat transfer media (HTMs) and containment materials (CMs) used in Topic Area 1 and 2A at high temperatures (>700°C). This goal was met by completing objectives such as qualifying high temperature measurement techniques, defining allowable uncertainty metrics, reporting properties in a public database, and providing ongoing support for prioritized materials. These are described in detail across three budget periods

36 MATERIALS SCIENCE↗
DOE OSTI2026

PRIME: An evaluation framework for protein representation inference and generalization in viral mutation space

Background Protein language models (PLMs) have revolutionized protein fitness prediction, yet their application to rapidly evolving viral pathogens is often confounded by extreme sequence homology. This homology leads to “data leakage” in standard random validation splits, yielding inflated performance metrics that fail to translate into real-world biosurveillance utility. Results We present Protein Representation Inference for Mutation Evaluation (PRIME), a framework that integrates domain-specific fine-tuning with a rigorous position-stratified validation protocol to evaluate viral threats. Using a dataset of 347,432 SARS-CoV-2 receptor binding domain (RBD) sequences, we demonstrate that while random training data split yields deceptive R 2 values (> 0.90), they fail to generalize to novel mutational sites. By benchmarking models up to 650 M parameters, we show that domain-specific fine-tuning of the ESM-C 600 M model with correctly stratified data provides an initial demonstration of predictive signal for binding affinity and expression at unseen mutational sites of binding affinity and expression on unseen sites (R 2 ~0.23), a significant advancement over base foundation models which exhibit no predictive power (R 2 <0). PRIME’s embedding-based clustering identified 3.03% of bat coronavirus sequences as candidates for further experimental prioritization based on their functional similarity to human-infective strains in embedding space, offering a perspective complementary to traditional phylogenetic methods. Conclusion PRIME establishes a new benchmark for the application of PLMs in pathogen surveillance. Our findings demonstrate that state-of-the-art models and fine-tuning, when paired with stratified validation, provide biologically meaningful insights into pathogen evolution and zoonotic risk.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Approach for energy efficient building design during early phase of design process

Energy consumption in the building sector is about 40% of total energy consumed globally and is trending upwards, along with its contribution to greenhouse gas (GHG) emissions. Given the adverse impacts of GHG emissions, it is crucial to integrate energy efficiency into building designs. The most significant opportunities for enhancing energy performance are present during the initial phases of building design, when there is less impact of other design constraints. Various tools exist for simulating different design options and providing feedback in terms of energy consumption and comfort parameters. These simulation outputs must then be analyzed to derive design solutions. This paper presents an innovative approach that utilizes user input parameters, processes them through cloud computing, and outputs easily understandable strategies for energy-efficient building design. The methodology employs Asynchronous Distributed Task Queues (DTQ) - a more scalable and reliable alternative to conventional speedup techniques-for conducting parametric energy simulations in the cloud. The goal of this approach is to assist design teams in identifying, visualizing, and prioritizing energy-saving design strategies from a range of possible solutions for each project. Furthermore, a tool ‘eDOT’ has been developed utilizing the discussed methodology. Unlike existing tools, eDOT leverages artificial intelligence to dynamically generate and provide design strategies during the early phases of design process. By simplifying the simulation process, eDOT enables design teams to make informed, data-driven decisions without needing to interpret complex simulation outputs. A case study simulated for two locations is provided in this paper to demonstrate the effectiveness of eDOT, further underscoring its practical impact on energy-efficient building design.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Risk-based System Upgrade Planning for AOT-IC Presentation [Slides]

The number of deployed systems and different HW/SW form factors makes it difficult to maintain a complete understanding of their health which leads to a reduced level of certainty when assessing risk and trying to prioritize system upgrade efforts. AOT-IC must constantly plan and execute system upgrade and replacement projects to ensure the longevity of the control system. There are many more projects needed than the group can realistically accomplish given schedule and resource constraints. The group must prioritize their upgrade projects to choose only the highest priority projects to execute each year. Currently plans upgrade and replacement projects based on alignment with mission needs, group vision, resource availability, and qualitative risk assessments based on SME estimates. The group maintains a risk register. This is useful as a tool for shaping strategic planning but currently lacks the quantitative data and process needed to generate accurate risk assessments.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Enhancing Docking Accuracy with PECAN2, a 3D Atomic Neural Network Trained without Co-Complex Crystal Structures

Decades of drug development research have explored a vast chemical space for highly active compounds. The exponential growth of virtual libraries enables easy access to billions of synthesizable molecules. Computational modeling, particularly molecular docking, utilizes physics-based calculations to prioritize molecules for synthesis and testing. Nevertheless, the molecular docking process often yields docking poses with favorable scores that prove to be inaccurate with experimental testing. To address these issues, several approaches using machine learning (ML) have been proposed to filter incorrect poses based on the crystal structures. However, most of the methods are limited by the availability of structure data. Here, we propose a new pose classification approach, PECAN2 (Pose Classification with 3D Atomic Network 2), without the need for crystal structures, based on a 3D atomic neural network with Point Cloud Network (PCN). The new approach uses the correlation between docking scores and experimental data to assign labels, instead of relying on the crystal structures. We validate the proposed classifier on multiple datasets including human mu, delta, and kappa opioid receptors and SARS-CoV-2 Mpro. Our results demonstrate that leveraging the correlation between docking scores and experimental data alone enhances molecular docking performance by filtering out false positives and false negatives.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Expanding the Domain of Applicability of Machine Learning Models with Limited Data for Drug Property Prediction

Accurate machine learning models for predicting small molecule interactions with biological targets are essential for therapeutic discovery, biothreat response, and computational drug design, but their performance is often limited for understudied targets with sparse experimental data. To address this challenge, we developed and evaluated methods to improve molecular property prediction under low-data conditions, using the NimA-related kinase (NEK) family as a proof-of-concept. This work focused on two complementary goals within the ATOM Modeling PipeLine (AMPL) and the Generative Molecular Design (GMD) loop: expanding model applicability through transfer learning, representation learning, feature scaling, sampling strategies, and active-learning-inspired compound selection; and enabling efficient virtual screening to prioritize compounds that balance predicted activity, design objectives, and synthetic accessibility.

organic↗
DOE OSTI2026

The Backup Program of the Dark Energy Spectroscopic Instrument’s Milky Way Survey

The Milky Way Backup Program (MWBP), a survey currently underway with the Dark Energy Spectroscopic Instrument (DESI) on the Nicholas U. Mayall 4 m Telescope, works at the margins of the DESI Main surveys to obtain spectra of millions of additional stars from the Gaia catalog. Efficiently utilizing times between ∼12° and 18° twilight and poor weather conditions, the MWBP extends the range of stellar sources studied to both brighter magnitudes and lower Galactic latitude and declination than the stars studied in DESI’s Main Milky Way Survey. While the MWBP prioritizes candidate giant stars selected from the Gaia catalog (using color and parallax criteria), it also includes an unbiased sample of bright stars (i.e., 11.2 ≲ G < 16 mag) as well as fainter sources (to G ≲ 19 mag). As of 2025 March 1, the survey had obtained spectra of ∼7 million stars, approximately 1.2 million of which are included in the DESI Data Release 1. The DESI spectra cover the wavelength range from 3600 to 9800 Å at a resolution λ/Δλ varying from 2000 to 5000. The full survey, when completed, will cover an area of more than 21,000 deg 2 and include approximately 10 million Gaia sources, roughly equal to the number of stellar spectra obtained through the DESI Main Survey, while only utilizing ≈9% of all DESI observing time. This paper provides an overview of the MWBP, describing the target selection, observing strategy, and an introduction to the resulting data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Pillars of Cloud-Based Earth Observation Science Education

Earth observation (EO) is undergoing a paradigm shift with the development of cloud-based analytical platforms supporting EO data collection and access, parallel processing, easier communication of results, and expanded accessibility. As the global community of users and the diversity of applications grow, there is a clear need for expanded educational capacity to leverage these developments and increase the impact of EO research and teaching. Drawing upon extensive conversations between educators, practitioners, and researchers, we propose three pillars that must be prioritized to prepare students, researchers, and professionals to take full advantage of the cloud-based EO paradigm and guide future growth.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A framework to evaluate machine learning crystal stability predictions

The rapid adoption of machine learning in various scientific domains calls for the development of best practices and community agreed-upon benchmarking tasks and metrics. We present Matbench Discovery as an example evaluation framework for machine learning energy models, here applied as pre-filters to first-principles computed data in a high-throughput search for stable inorganic crystals. We address the disconnect between (1) thermodynamic stability and formation energy and (2) retrospective and prospective benchmarking for materials discovery. Alongside this paper, we publish a Python package to aid with future model submissions and a growing online leaderboard with adaptive user-defined weighting of various performance metrics allowing researchers to prioritize the metrics they value most. To answer the question of which machine learning methodology performs best at materials discovery, our initial release includes random forests, graph neural networks, one-shot predictors, iterative Bayesian optimizers and universal interatomic potentials. We highlight a misalignment between commonly used regression metrics and more task-relevant classification metrics for materials discovery. Accurate regressors are susceptible to unexpectedly high false-positive rates if those accurate predictions lie close to the decision boundary at 0 eV per atom above the convex hull. The benchmark results demonstrate that universal interatomic potentials have advanced sufficiently to effectively and cheaply pre-screen thermodynamic stable hypothetical materials in future expansions of high-throughput materials databases.

Riebesell, Janosh↗
DOE OSTI2023

Completeness of the NASA/IPAC Extragalactic Database (NED) Local Volume Sample

We introduce the NASA/IPAC Extragalactic Database (NED) Local Volume Sample (NED-LVS), a subset of ~1.9 million objects with distances out to 1000 Mpc. We use UV and IR fluxes available in NED from all-sky surveys to derive physical properties, and estimate the completeness relative to the expected local luminosity density. The completeness relative to near-IR luminosities (which traces a galaxy's stellar mass) is roughly 100% at D < 30 Mpc and remains moderate (70%) out to 300 Mpc. For brighter galaxies (≳L * ), NED-LVS is ~100% complete out to ~400 Mpc. When compared to other local Universe samples (GLADE and HECATE), all three are ~100% complete below 30 Mpc. At distances beyond ~80 Mpc, NED-LVS is more complete than both GLADE and HECATE by ~10%–20%. NED-LVS is the underlying sample for the NED gravitational-wave follow-up service (NED-GWF), which provides prioritized lists of host candidates for GW events within minutes of alerts issued by the LIGO–Virgo–KAGRA collaboration. We test the prioritization of galaxies in the volume of GW170817 by three physical properties, where we find that both stellar mass and inverse specific star formation rate place the correct host galaxy in the top 10. In addition, NED-LVS can be used for a wide variety of other astrophysical studies: galaxy evolution, star formation, large-scale structure, galaxy environments, and more. The data in NED are updated regularly, and NED-LVS will be updated concurrently. Consequently, NED-LVS will continue to provide an increasingly complete sample of galaxies for a multitude of astrophysical research areas for years to come.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Ride Pingo to Transit

In this project, we developed an on-demand microtransit first- and last-mile service. To integrate the service with fixed-route transit, we developed a feature called Transit Connect that prioritized riders’ on-time arrival at the transit station over other service requirements. We first prototyped service and related algorithms in a simulated environment, and then piloted the service in the city of Kent, Washington. Our algorithm incorporates request-specific hard drop-off deadlines to ensure timely arrivals for transit transfers. In the pilot, these constraints were obtained from GTFS Realtime data to accurately determine the schedule of the transit and the location of the stations. This approach introduced the ability to accept or decline new requests based on the timing of transit connections for these new requests and connection status of onboarding customers. The pilot (called “Ride Pingo to Transit”) deployed a fleet of three 14-person vans, ran from September 2021 to March 2023, and served a total of 21,329 trips. Transit Connect was offered for drop-offs at both Kent Station and the Kent Valley hub. In total, 2,844 such trips were completed. This dataset was collected from our pilot, which includes the following: - Requests: List of all trip requests, including those that were actually served and those not materialized. - Fleet: Daily vehicle service logs. - Service details: Daily vehicle stop logs (boarding and alighting). - Trip types: First mile, last mile, or point-to-point. ![pingo to transit](pingo-to-transit.jpg)

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Inferring Water Content from Neutron Die-away Curves for Planetary Science Applications

Signatures of liquid water on planetary bodies may provide evidence for past, present, or future life elsewhere in the solar system. Multiple current and upcoming planetary science missions are prioritizing the search for water, using innovative technologies and creative algorithms. For this project, we explore the capabilities of an instrument similar to the Dragonfly spacecraft to map water content on the surface of Titan, the largest moon of Saturn. We simulate Dragonfly’s neutron observations for a variety of soil compositions and develop multiple techniques to extract water content from the resultant neutron data. Additionally, we supplement neutron observations with gamma spectroscopy in an attempt to further refine water content estimates. This work is part of a larger study to employ Gaussian process regression to estimate a map of water content along the surface of Titan. Using the estimated map, an algorithm based on prediction difference mapping is employed to optimally move multiple Dragonfly detectors around the surface of Titan, fully autonomously.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Identifying Circumgalactic Medium Absorption in QSO Spectra: A Bayesian Approach

We present a study of candidate galaxy–absorber pairs for 43 low-redshift QSO sightlines (0.06 < z < 0.85) observed with the Hubble Space Telescope/Cosmic Origins Spectrograph that lie within the footprint of the Sloan Digital Sky Survey with a statistical approach to match absorbers with galaxies near the QSO lines of sight using only the SDSS Data Release 12 photometric data for the galaxies, including estimates of their redshifts. Our Bayesian methods combine the SDSS photometric information with measured properties of the circumgalactic medium to find the most probable galaxy match, if any, for each absorber in the line-of-sight QSO spectrum. We find ~630 candidate galaxy–absorber pairs using two different statistics. The methods are able to reproduce pairs reported in the targeted spectroscopic studies upon which we base the statistics at a rate of 72%. The properties of the galaxies comprising the candidate pairs have median redshift, luminosity, and stellar mass, all estimated from the photometric data, $z$ = 0.13, L = 0.1$L$ * , and $\mathrm{log}({M}_{* }/{M}_{\odot })=9.7$. The median impact parameter of the candidate pairs is ~430 kpc, or ~3.5 times the galaxy virial radius. The results are broadly consistent with the high Ly$α$ covering fraction out to this radius found in previous studies. In conclusion, this method of matching absorbers and galaxies can be used to prioritize targets for spectroscopic studies, and we present specific examples of promising systems for such follow-up.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

KBase partners with community developers from several Department of Energy Science Focus Areas to increase functionality of tools and analysis

Several SFAs were selected for training on the KBase Software Development Kit (SDK) to integrate tools and data into the KBase platform. Overall, the collaborative effort was viewed as highly successful. Every SFA project was able to achieve their proposed targets for training and functionality, while also gaining an appreciation for the role KBase plays/could play in their future science plans. Both the SFA and KBase teams felt that continued collaboration would be beneficial, especially if the programs were able to jointly prioritize scope and readiness of future projects. This poster will outline the scope of functionality added by SFA community developers, and highlight points of intersection across these efforts.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Estimating carrying capacity for juvenile salmon using quantile random forest models

Abstract Establishing robust methods and metrics to evaluate habitat quality is critical for the recovery of endangered Pacific salmonids ( Oncorhynchus spp.). A variety of modeling approaches are used for status and trend monitoring of anadromous species throughout the Pacific Northwest, USA, but current methods may fail to capture the complex relationship between fish and habitat and are often limited in predictive power beyond specific watersheds. Further, the focus on species distribution and abundance is not easily manipulated to predict carrying capacity and traditional stock‐recruitment analyses are reliant on long‐term data which are not always available. In this study, we developed a quantile random forest model to provide estimates of habitat carrying capacity for Chinook salmon ( O. tshawytscha ) parr during the summer months, at both the site and watershed scale. Quantile random forest models allow for the consideration of noisy data, correlated variables, and non‐linear relationships: common features in fish–habitat datasets. We leveraged Columbia Habitat Monitoring Program data to select habitat co‐variates and predict capacity at those sites. We also identified a set of globally available attributes to extrapolate capacity estimate predictions throughout wadeable streams within the Columbia River basin. Total capacity estimates for watersheds closely matched estimates from alternative fish productivity models. Carrying capacity estimates based on quantile random forest models, like those presented here, provide managers a framework to guide the identification, prioritization, and development of habitat rehabilitation actions to recover salmon populations.

See, Kevin E.↗
DOE OSTI2026

Understanding Advanced Vehicle Technology Adoption Potential in Commercial Fleets Across Major Trucking Sectors

Adopting advanced vehicle technologies, such as battery-electric, hybrid, and hydrogen fuel cell vehicles, can be an effective strategy for reducing fleet owners' operating costs. However, different trucking sectors, such as private and for-hire carriers and short- or long-haul operations, may face unique challenges in adopting those vehicle technologies due to their own operational needs and budget constraints. Current studies on fleet-wide vehicle technology projections frequently overlook such sectoral differences and fail to capture variation in adoption potential across sectors. This study addresses this gap by analyzing the disparities in the total cost of ownership (TCO) and payback period (PBP) among a large and heterogeneous sample of fleet owners. It aims to understand the sectoral differences in the long-term potential for adopting advanced vehicle technologies. Utilizing the 2021 US Vehicle Inventory and Use Survey (US VIUS), which offers data on various commercial vehicle sectors, their operational patterns, and current vehicle assets, this research estimates the TCO and PBP for individual trucks over multiple future years. The results reveal variation in the cost-effectiveness of different vehicle technologies across trucking sectors, as well as the potential technology landscape in both the short and long term. The findings from this study can inform policymakers and practitioners on how to prioritize sectors with lower barriers for advanced vehicle technology adoption and support industries that face challenges in switching to advanced vehicles.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Apparatus and methods for managing packet transfer across a memory fabric physical layer interface

An apparatus and method for managing packet transfer between a memory fabric having a physical layer interface higher data rate than a data rate of a physical layer interface of another device, receives incoming packets from the memory fabric physical layer interface wherein at least some of the packets include different instruction types. The apparatus and method determine a packet type of the incoming packet received from the memory fabric physical layer interface and when the determined incoming packet type is of a type containing an atomic request, the method and apparatus prioritizes transfer of the incoming packet with the atomic request over other packet types of incoming packets, to memory access logic that accesses local memory within an apparatus.

Blagodurov, Sergey↗