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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Artificial Intelligence for Autonomous Molecular Design: A Perspective

Domain-aware artificial intelligence has been increasingly adopted in recent years to expedite molecular design in various applications, including drug design and discovery. Recent advances in areas such as physics-informed machine learning and reasoning, software engineering, high-end hardware development, and computing infrastructures are providing opportunities to build scalable and explainable AI molecular discovery systems. This could improve a design hypothesis through feedback analysis, data integration that can provide a basis for the introduction of end-to-end automation for compound discovery and optimization, and enable more intelligent searches of chemical space. Several state-of-the-art ML architectures are predominantly and independently used for predicting the properties of small molecules, their high throughput synthesis, and screening, iteratively identifying and optimizing lead therapeutic candidates. However, such deep learning and ML approaches also raise considerable conceptual, technical, scalability, and end-to-end error quantification challenges, as well as skepticism about the current AI hype to build automated tools. To this end, synergistically and intelligently using these individual components along with robust quantum physics-based molecular representation and data generation tools in a closed-loop holds enormous promise for accelerated therapeutic design to critically analyze the opportunities and challenges for their more widespread application. This article aims to identify the most recent technology and breakthrough achieved by each of the components and discusses how such autonomous AI and ML workflows can be integrated to radically accelerate the protein target or disease model-based probe design that can be iteratively validated experimentally. Taken together, this could significantly reduce the timeline for end-to-end therapeutic discovery and optimization upon the arrival of any novel zoonotic transmission event. Our article serves as a guide for medicinal, computational chemistry and biology, analytical chemistry, and the ML community to practice autonomous molecular design in precision medicine and drug discovery.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Unseen Progenitors of Luminous High- z Quasars in the R {sub h} = ct Universe

Quasars at high redshift provide direct information on the mass growth of supermassive black holes (SMBHs) and, in turn, yield important clues about how the universe evolved since the first (Pop III) stars started forming. Yet even basic questions regarding the seeds of these objects and their growth mechanism remain unanswered. The anticipated launch of eROSITA and ATHENA is expected to facilitate observations of high-redshift quasars needed to resolve these issues. In this paper, we compare accretion-based SMBH growth in the concordance ΛCDM model with that in the alternative Friedmann–Robertson–Walker cosmology known as the R {sub h} = ct universe. Previous work has shown that the timeline predicted by the latter can account for the origin and growth of the ≳10{sup 9} M {sub ⊙} highest redshift quasars better than that of the standard model. Here, we significantly advance this comparison by determining the soft X-ray flux that would be observed for Eddington-limited accretion growth as a function of redshift in both cosmologies. Our results indicate that a clear difference emerges between the two in terms of the number of detectable quasars at redshift z ≳ 7, raising the expectation that the next decade will provide the observational data needed to discriminate between these two models based on the number of detected high-redshift quasar progenitors. For example, while the upcoming ATHENA mission is expected to detect ∼0.16 (i.e., essentially zero) quasars at z ∼ 7 in R {sub h} = ct , it should detect ∼160 in ΛCDM—a quantitatively compelling difference.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

NGC 6302: The Tempestuous Life of a Butterfly

Abstract NGC 6302 (The Butterfly Nebula) is an extremely energetic and rapidly expanding bipolar planetary nebula (PN). If the central source is a single star, then its apparent location in an H-R diagram places it among the most massive, hottest, and presumably rapidly evolving of all central stars of PNe. Our proper motion study of NGC 6302, based on Hubble Space Telescope WFC3 images spanning 11 yr, has uncovered at least four different pairs of uniformly expanding internal lobes ejected at various times and orientations over the past two millennia at speeds ranging from 10–600 km s −1 . In addition, we find a pair of collimated off-axis flows in constant motion at ∼770 ± 100 km s −1 within which bright [Feii]feathersare conspicuous. Combining our results with those previously published, we find that the ensemble of flows has an ionized mass >0.1M ⊙ and its kinetic energy, between 10 46 and 10 48 erg, lies at the upper end of gravity-powered PNe ejection processes such as stellar mergers or mass accretion. We assemble our results into a plausible historical timeline of ejections from the nucleus and suggest that the ejections are powered by gravitational infall.

Astronomy & Astrophysics↗
DOE OSTI2024

MEGASIM: Distribution and Detection of Earth Trojan Asteroids

Abstract Using N -body simulation results from the MEGASIM data set, we present spatial distributions of Earth Trojan Asteroids and assess the detectability of the population in current and next-generation ground-based astronomical surveys. Our high-fidelity Earth Trojan Asteroid (ETA) distribution maps show never-before-seen high-resolution spatial features that evolve over timescales up to 1 Gyr. The simulation was synchronized to start times and timelines of two observational astronomy surveys: (1) the Vera C. Rubin Observatory’s Legacy Survey of Space and Time (LSST) and (2) the Zwicky Transient Facility (ZTF). We calculate upper limits for the number of ETAs potentially observable with both the ZTF and LSST surveys. Due to the Yarkovsky Effect, we find no stable ETAs on billion-year timescales likely to be detected by any ETA survey, as no C-type or S-type ETAs (with H < 22 and H < 24, respectively) are likely to be stable on billion-year timescales, and ETAs large enough to remain stable on billion-year timescales are very rare relative to the rest of the ETA population. We find that a twilight ETA survey will not drastically increase the likelihood of individual ETA detection, but it would provide orders of magnitude more observations of select ETA populations. The null detection to date from ZTF restricts the potential ETA population to hundreds of objects larger than 100 m (at H ≈ 22), while a null detection by LSST will further restrict the ETA population to tens of objects larger than 100 m.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

The CAI Database: 26 Al– 26 Mg Isotope Systematics

We present a publicly available calcium–aluminum-rich inclusion (CAI) database that focuses on the initial 26 Al/ 27 Al 0 ratio in CAIs, designed in a way that researchers in cosmochemistry and astrophysics may find useful. To date, the database contains 497 CAIs from 75 peer-reviewed papers. The CAIs are from all chondrite groups and cover different CAI types, textures, and sizes. The database includes the paper; the host meteorite; the CAI name and type; the 26 Al/ 27 Al 0 , δ 26 Mg$^*_0$, and δ 25 Mg values and their uncertainties; the number of regression points; the maximum 27 Al/ 24 Mg; the mean-squared weighted deviation; the CAI size; and CAI descriptions. We grouped the CAIs in different ways to discuss 26 Al/ 27 Al 0 ratio distributions with implications for the CAI formation timeline. Overall, we agree with previous authors that CAIs have a bimodal 26 Al distribution: CAIs with robust isochrons (n = 151) have a median 26 Al/ 27 Al 0 = 4.8 × 10 −5 (with a 1σ standard error of 0.1), while those with isotopic anomalies (n = 87) have a median 26 Al/ 27 Al 0 = 0.3 × 10 −5 (with a 1σ standard error of 0.2). However, the large standard deviation of both groups (1.3 and 2.3, respectively) indicates that the 26 Al/ 27 Al 0 values scatter significantly within each population. CAI types and groups can have distinct 26 Al/ 27 Al 0 and δ 26 Mg$^*_0$, but the unmelted inclusions (n = 33) have the highest median 26 Al/ 27 Al 0 = 5.1 × 10 −5 and a low median δ 26 Mg$^*_0$ = −0.05‰. We find slightly different 26 Al/ 27 Al 0 distributions between CAI chondrite types, but no differences between petrographic types or sizes. These observations can help us to understand CAI formation in the context of astrophysical models.

Astronomy and AstroPhysics↗
DOE OSTI2026

Techno-Economic Evaluation of Electrified Vehicle Options in Drayage Fleets

The electrification of drayage fleets offers potential economic and operational benefits, but the financial viability of electrified vehicles remains sensitive to battery cost, energy price, and fleet usage patterns. While total cost of ownership (TCO) is a useful benchmark, fleet operators and investors are equally concerned with investment performance metrics such as payback period (PB) and Internal Rate of Return (IRR), which better reflect financial risks and investment return timelines. This study develops a unified techno-economic framework that jointly evaluates TCO, PB, and IRR to determine when electrified trucks become cost-effective alternatives to diesel trucks. Building on a previously developed cost modeling tool and using real-world telematics data from a Class 8 drayage fleet at the Port of Savannah, the analysis incorporates projected battery cost trajectories, electricity and diesel price trends, vehicle efficiency improvements, and multiple battery capacities. Parameter ranges reflect widely cited projections and observed drayage-duty-cycle variability. A surrogate-modeling method approximates economic performance across thousands of battery cost–electricity price combinations, enabling high-resolution identification of conditions that achieve TCO parity, acceptable PB thresholds, and target IRR levels. Additionally, the study estimates the evolving share of the fleet that can feasibly electrify over time under multiple economic metrics. This integrated framework offers a novel, data-driven approach to inform risk-aware decision-making for fleet electrification and supports investment planning under evolving cost and operational conditions.

Sun, Ruixiao [ORNL] (ORCID:0000000341768676)↗
DOE OSTI2025

Conceptual Design Report for the MATHUSLA Long-Lived Particle Detector near CMS

We present the Conceptual Design Report (CDR) for the MATHUSLA (MAssive Timing Hodoscope for Ultra-Stable neutraL pArticles) long-lived particle detector at the HL-LHC, covering the design, fabrication and installation at CERN Point 5. MATHUSLA is a 40 m-scale detector with an air-filled decay volume that is instrumented with scintillator tracking detectors, to be located near CMS. Its large size, close proximity to the CMS interaction point and about 100 m of rock shielding from HL-LHC backgrounds allows it to detect LLP production rates and lifetimes that are one to two orders of magnitude beyond the ultimate sensitivity of the HL-LHC main detectors for many highly motivated LLP signals. Data taking is projected to commence with the start of HL-LHC operations. We present a new 40m design for the detector: its individual scintillator bars and wavelength-shifting fibers, their organization into tracking layers, tracking modules, tower modules and the veto detector; define a high-level design for the supporting electronics, DAQ and trigger system, including supplying a hardware trigger signal to CMS to record the LLP production event; outline computing systems, civil engineering and safety considerations; and present preliminary cost estimates and timelines for the project. We also conduct detailed simulation studies of the important cosmic ray and HL-LHC muon backgrounds, implementing full track/vertex reconstruction and background rejection, to ultimately demonstrate high signal efficiency and $\ll 1$ background event in realistic LLP searches for the main physics targets at MATHUSLA. This sensitivity is robust with respect to detector design or background simulation details. Appendices provide various supplemental information.

Aitken, Branden [Victoria U.]↗
DOE OSTI2025

Physics Prospects for a near-term Proton-Proton Collider

Hadron colliders at the energy frontier offer significant discovery potential through precise measurements of Standard Model processes and direct searches for new particles and interactions. A future hadron collider would enhance the exploration of particle physics at the electroweak scale and beyond, potentially uniting the community around a common project. The LHC has already demonstrated precision measurement and new physics search capabilities well beyond its original design goals and the HL-LHC will continue to usher in new advancements. This document highlights the physics potential of an FCC-hh machine to directly follow the HL-LHC. In order to reduce the timeline and costs, the physics impact of lower collider energies, down to $\sim 50$~TeV, is evaluated. Lower centre-of-mass energy could leverage advanced magnet technology to reduce both the cost and time to the next hadron collider. Such a machine offers a breadth of physics potential and would make key advancements in Higgs measurements, direct particle production searches, and high-energy tests of Standard Model processes. Most projected results from such a hadron-hadron collider are superior to or competitive with other proposed accelerator projects and this option offers unparalleled physics breadth. The FCC program should lay out a decision-making process that evaluates in detail options for proceeding directly to a hadron collider, including the possibility of reducing energy targets and staging the magnet installation to spread out the cost profile.

FOS: Physical sciences↗
DOE OSTI2025

High Field Magnet Programme -- European Strategy Input

In this submission, we describe research goals, implementation, and timelines of the High Field Magnet Programme, hosted by CERN. The programme pursues accelerator-magnet R&D with low-temperature- and high-temperature superconductor technology with a main focus on the FCC-hh. Following a long tradition of magnet R&D for high-energy particle colliders, HFM R&D fosters important societal impact through synergies with other fields.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Charged Lepton Flavor Violating Experiments with Muons

We report on the status of charged lepton flavor violating (CLFV) experiments with muons. We focus on the three "golden channels": $\mu^{+} \rightarrow e^{+} \gamma$, $\mu^{+} \rightarrow e^{+} e^{-} e^{+}$ and $\mu^{-} N \rightarrow e^{-} N$. The collection of upcoming experiments aim for sensitivity improvements up to $10^{4}$ with respect to previous searches. The MEG II experiment, searching for $\mu^{+} \rightarrow e^{+} \gamma$, is currently in its 4th year of physics data-taking with a published result from its first year of data. The Mu3e experiment is an upcoming experiment searching for $\mu^{+} \rightarrow e^{+} e^{-} e^{+}$ with plans of physics data-taking as soon as 2025. The Mu2e and COMET experiments are upcoming searches for $\mu^{-} N \rightarrow e^{-} N$ with the goal of physics data-taking starting in 2027 and 2026 respectively. This proceeding summarizes the signal signature, expected background, resolutions, and timelines for the mentioned searches.

Palo, Dylan [Fermilab]↗
DOE OSTI2021

Development of an in situ dual-channel thermal desorption gas chromatography instrument for consistent quantification of volatile, intermediate-volatility and semivolatile organic compounds

Abstract. Aerosols are a source of great uncertainty in radiative forcing predictions and have poorly understood health impacts. Most aerosol mass is formed in the atmosphere from reactive gas-phase organic precursors, forming secondary organic aerosol (SOA). Semivolatile organic compounds (SVOCs) (effective saturation concentration, C*, of 10−1–103 µg m−3) comprise a large fraction of organic aerosol, while intermediate-volatility organic compounds (IVOCs) (C* of 103–106 µg m−3) and volatile organic compounds (VOCs) (C* ≥ 106 µg m−3) are gas-phase precursors to SOA and ozone. The Comprehensive Thermal Desorption Aerosol Gas Chromatograph (cTAG) is the first single instrument simultaneously quantitative for a broad range of compound-specific VOCs, IVOCs and SVOCs. cTAG is a two-channel instrument which measures concentrations of C5–C16 alkane-equivalent-volatility VOCs and IVOCs on one channel and C14–C32 SVOCs on the other coupled to a single high-resolution time-of-flight mass spectrometer, achieving consistent quantification across 15 orders of magnitude of vapor pressure. cTAG obtains concentrations hourly and gas–particle partitioning for SVOCs every other hour, enabling observation of the evolution of these species through oxidation and partitioning into the particle phase. Online derivatization for the SVOC channel enables detection of more polar and oxidized species. In this work we present design details and data evaluating key parameters of instrument performance such as I/VOC collector design optimization, linearity and reproducibility of calibration curves obtained using a custom liquid evaporation system for I/VOCs and the effect of an ozone removal filter on instrument performance. Example timelines of precursors with secondary products are shown, and analysis of a subset of compounds detectable by cTAG demonstrates some of the analytical possibilities with this instrument.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Atmospheric River Tracking Method Intercomparison Project (ARTMIP): project goals and experimental design

The Atmospheric River Tracking Method Intercomparison Project (ARTMIP) is an international collaborative effort to understand and quantify the uncertainties in atmospheric river (AR) science based on detection algorithm alone. Currently, there are many AR identification and tracking algorithms in the literature with a wide range of techniques and conclusions. ARTMIP strives to provide the community with information on different methodologies and provide guidance on the most appropriate algorithm for a given science question or region of interest. All ARTMIP participants will implement their detection algorithms on a specified common dataset for a defined period of time. The project is divided into two phases: Tier 1 will utilize the Modern-Era Retrospective analysis for Research and Applications, version 2 (MERRA-2) reanalysis from January 1980 to June 2017 and will be used as a baseline for all subsequent comparisons. Participation in Tier 1 is required. Tier 2 will be optional and include sensitivity studies designed around specific science questions, such as reanalysis uncertainty and climate change. High-resolution reanalysis and/or model output will be used wherever possible. Proposed metrics include AR frequency, duration, intensity, and precipitation attributable to ARs. Here, we present the ARTMIP experimental design, timeline, project requirements, and a brief description of the variety of methodologies in the current literature. Furthermore, we also present results from our 1-month proof-of-concept trial run designed to illustrate the utility and feasibility of the ARTMIP project.

58 GEOSCIENCES↗
DOE OSTI2025

1000 Soils Pilot Dataset, version 8, May 2025

This record hosts data generated by the 1000 Soils Pilot. Data will be updated as more become available. Please see the most recent data upload for current data. A beta visualization tool is available for some data types at https://shinyproxy.emsl.pnnl.gov/app/1000soils. Please submit any suggestions or comments through the 'contact' tab. We are actively working to improve visualizations and value all feedback. Data completed include: Geochemistry, texture, respiration, and enzyme activities FTICR-MS organic matter chemistry Microbial biomass C and N TOC/TDN of water-extractable OM X-ray computed tomography (derived metrics available here, raw data available upon request) Metagenomes; a variety of data formats are available upon request Soil hydraulic properties Data in progress: LC-MS/MS in development, timeline TBD, inquire for status 1000S_processed_BGC_summary.csv contains all available biogeochemical data; microbial biomass C and N; and TOC/TDN of water-extractable OM; and 1000S_Tomography.xslx contains a summary of data generated via X-ray computed tomography. icr_v2_corems2.csv contains FTICR-MS data processed by CoreMS version 2. These data are merged by formula across instrument runs to enable cross-sample comparisons. Technical replicates are merged by retaining peaks present in 2 out of 3 replicates. 1000Soils_Metadata_Site_Mastersheet_v1.csv contains site information. Soil Hydraulics_corrected_02042025.xlsx contains soil hydraulics information. Readme File_v4.xlsx is the readme file. Please contact the MONet project (monet.emsl@pnnl.gov) or Emily Graham (emily.graham@pnnl.gov) with questions. The following file and all raw data are available upon request: icr_by_mass_for_single_sample_analysis_only.csv contains FTICR-MS data processed by CoreMS and is intended for usage in the calculation of biochemical transformations within samples only. These data are not acceptable for cross-sample comparison of masses because they are from multiple instrument runs. For more information, please see: https://www.emsl.pnnl.gov/monet and https://sc-data.emsl.pnnl.gov/monet Acknowledgment: Soil data were provided by the Molecular Observation Network (MONet) at the Environmental Molecular Sciences Laboratory (https://ror.org/04rc0xn13), a DOE Office of Science user facility sponsored by the Biological and Environmental Research program under Contract No. DE-AC05-76RL01830. The work (proposal: 10.46936/10.25585/60008970) conducted by the U.S. Department of Energy, Joint Genome Institute (https://ror.org/04xm1d337), a DOE Office of Science user facility, is supported by the Office of Science of the U.S. Department of Energy operated under Contract No. DE-AC02-05CH11231. The Molecular Observation Network (MONet) database is an open, FAIR, and publicly available compilation of the molecular and microstructural properties of soil. Data in the MONet open science database can be found at https://sc-data.emsl.pnnl.gov/.

biogeochemistry↗
DOE OSTI2023

Phylogenomics and diversification of Sordariomycetes

The Sordariomycetes is a specious, morphologically diverse, and widely distributed class of the phylum Ascomycota that forms a well-supported clade diverged from Leotiomycetes. Aside from their ecological significance as plant and human pathogens, saprobes, endophytes, and fungicolous taxa, species of Sordariomycetes produces a wide range of chemically novel and diverse metabolites used in important fields. Recent phylogenetic analyses derived from a small number of genes have considerably increased our understanding of the family, order, and subclass relationships within Sordariomycetes, but several important groups have not been resolved well. In addition, there are various paraphyletic or polyphyletic groups. Moreover, the criteria used to establish higher ranks remain highly variable across different studies. Therefore, the taxonomy of Sordariomycetes is in constant flux, remains poorly understood, and is subject to much controversy. Here, for the first time, we have assembled a phylogenetic dataset containing 638 genomes representing the 156 genera, 50 families, and 17 orders and 5 subclasses of Sordariomycetes. This data set is based on 1124 genes and results in a well-resolved phylogenomic tree. We further constructed an evolutionary timeline of Sordariomycetes diversification based on the genomic data sets. Our divergence time estimate results are inconsistent with previous studies, suggesting estimates of node ages are less precise and varied. Based on these results, we discuss the higher ranks of Sordariomycetes and empirically propose an unprecedented taxonomic framework for the class.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Solar permitting, inspection, and interconnection cycletimes and requirements

Twenty three small-to-large residential, commercial, and industrial PV installers submitted project-level data for analysis, which included timestamps for major components of the permitting, inspection, and interconnection process as well as contract and installation dates. NREL calculated median timelines for these processes across the authorities having jurisdiction (AHJs) and utilities represented in the data. Also included are relevant permitting requirements for AHJs and interconnection process requirements for utilities. This dataset represents the underlying results shown in the Solar Time-based Residential Analytics and Cycle time Estimator (SolarTRACE) viewer. This dataset has been reviewed but errors may exist, and it may not be comprehensive. Errors in the sources (e.g., AHJ permitting requirements lists from data partners) may be duplicated in the dataset.

14 SOLAR ENERGY↗
DOE OSTI2025

Workbooks for Cambium 2024 Data

These workbooks contain a subset of cost and emissions data from the 2024 Cambium datasets, with levelization calculations to assist users in translating Cambium’s year-over-year values to a representative value for a user-specified project timeline. These workbooks provide modeled data for 18 GEA regions covering the contiguous United States, projected forward through 2050. Mappings of these regions to ZIP codes and counties is given within this workbook in the corresponding tabs. For the full Cambium 2024 data sets, see the Cambium 2024 project on NREL's Scenario Viewer. For more details on input assumptions and methodology see the associated report: Cambium 2024 Scenario Descriptions and Documentation. Users are advised to review section 4 of the report, which discusses limitations and caveats of the data. This data is planned to be updated annually. Information on the latest versions can be found on the NREL energy analysis page on Cambium.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1966

Rendezvous of Gemini VII and Gemini VI-A

A description of the rendezvous techniques, procedures, and flight data charts developed for the Gemini VI-A mission is presented in this paper. The flight data charts and crew timeline activities were developed over an 8-month period. Successful rendezvous is critically dependent on the presentation to the flight crew of sufficient information developed onboard the spacecraft. The Gemini VI-A flight crew used this information to evaluate the rendezvous progress by several different methods and made critical decisions based on their evaluation. The system combination found most effective in making these evaluations was the range-rate data from the radar, and the angle data from the platform.

GEMINI PROJECT↗