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At least 343 records · Page 19

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DOE OSTI2026

Bayesian Optimization of Catalysis with In-Context Learning

Large language models (LLMs) can perform accurate classification with zero or few examples through in-context learning (ICL), allowing the model to observe query-relevant examples at inference time and eliminating the need for additional weight updates to generalize beyond its original training data. We extend this capability to regression with uncertainty estimation using frozen LLMs (e.g., GPT-4o, Gemini), enabling Bayesian optimization (BO) in natural language without explicit model training or feature engineering. We apply this to materials discovery by representing materials as synthesis and testing procedures for use in natural language prompts. This Bayesian, design-first approach prioritizes optimization toward target material properties before detailed characterization, in contrast to conventional experimental workflows that often emphasize characterization of suboptimal materials. On benchmarks like aqueous solubility and oxidative coupling of methane (OCM), BO-ICL matches or outperforms Gaussian processes. In live experiments on the reverse water–gas shift (RWGS) reaction, BO-ICL identifies multimetallic catalysts that approach equilibrium CO yield within 6 and 10 iterations from a pool of 3,700 and 360,000 candidates, respectively. Our method redefines materials representation and accelerates discovery, with broad applications across catalysis, materials science, and AI.

Calibration↗

NASA NTRS2005

CHAMP (Camera, Handlens, and Microscope Probe)

CHAMP (Camera, Handlens And Microscope Probe)is a novel field microscope capable of color imaging with continuously variable spatial resolution from infinity imaging down to diffraction-limited microscopy (3 micron/pixel). As a robotic arm-mounted imager, CHAMP supports stereo imaging with variable baselines, can continuously image targets at an increasing magnification during an arm approach, can provide precision rangefinding estimates to targets, and can accommodate microscopic imaging of rough surfaces through a image filtering process called z-stacking. CHAMP was originally developed through the Mars Instrument Development Program (MIDP) in support of robotic field investigations, but may also find application in new areas such as robotic in-orbit servicing and maintenance operations associated with spacecraft and human operations. We overview CHAMP'S instrument performance and basic design considerations below.

robotic field investigations↗

DOE OSTI2024

Advances in laser-based bremsstrahlung x-ray sources. I. Optimizing laser-accelerated electrons

In this work, we have performed a suite of kinetic simulations of relativistic laser–plasma interaction under settings relevant to recent and planned experiments on a variety of laser systems. The goal of the study is to illuminate the physics of laser–target coupling and to provide guidance for how to optimize these sources for applications. It is shown that the production of relativistic electrons is maximized when conditions of relativistic induced transparency (RIT) in dense plasmas can be achieved over a large interaction volume at the time of arrival of most intense part of the laser pulse. RIT is shown to enhance both the numbers of relativistic electrons and the energies of the electrons, leading to an increased x-ray dose. A variety of approaches to enhancing laser–target coupling are considered. These include optimizing the effects of low-density pre-plasma (arising either from finite laser pedestal or from the use of foam coatings) and of modifying the laser focusing geometry to reduce effects of filamentation and self-focusing. Evidence of a novel approach to achieving stable laser propagation over distances of tens of micrometers in a plasma gradient is also presented. These conditions coincide with plasma and laser conditions explored in recent experiments on the Omega EP laser system and compare favorably with an analytic criterion for stable laser propagation in relativistically underdense plasma obtained from a nonlinear Wentzel–Kramers–Brillouin analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Tyrosinase-Mediated Synthesis of Nanobody–Cell Conjugates

A convenient enzymatic strategy is reported for the modification of cell surfaces. Using a tyrosinase enzyme isolated from Agaricus bisporus, unique tyrosine residues introduced at the C-termini of nanobodies can be site-selectively oxidized to reactive o-quinones. These reactive intermediates undergo rapid modification with nucleophilic thiol, amine, and imidazole residues present on cell surfaces, producing novel nanobody–cell conjugates that display targeted antigen binding. We extend this approach toward the synthesis of nanobody–NK cell conjugates for targeted immunotherapy applications. The resulting NK cell conjugates exhibit targeted cell binding and elicit targeted cell death.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Computationally restoring the potency of a clinical antibody against Omicron

The COVID-19 pandemic underscored the promise of monoclonal antibody-based prophylactic and therapeutic drugs and revealed how quickly viral escape can curtail effective options. When the SARS-CoV-2 Omicron variant emerged in 2021, many antibody drug products lost potency, including Evusheld and its constituent, cilgavimab. Cilgavimab, like its progenitor COV2-2130, is a class 3 antibody that is compatible with other antibodies in combination4 and is challenging to replace with existing approaches. Rapidly modifying such high-value antibodies to restore efficacy against emerging variants is a compelling mitigation strategy. We sought to redesign and renew the efficacy of COV2-2130 against Omicron BA.1 and BA.1.1 strains while maintaining efficacy against the dominant Delta variant. Here we show that our computationally redesigned antibody, 2130-1-0114-112, achieves this objective, simultaneously increases neutralization potency against Delta and subsequent variants of concern, and provides protection in vivo against the strains tested: WA1/2020, BA.1.1 and BA.5. Deep mutational scanning of tens of thousands of pseudovirus variants reveals that 2130-1-0114-112 improves broad potency without increasing escape liabilities. Our results suggest that computational approaches can optimize an antibody to target multiple escape variants, while simultaneously enriching potency. Our computational approach does not require experimental iterations or pre-existing binding data, thus enabling rapid response strategies to address escape variants or lessen escape vulnerabilities.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Simple, efficient and open-source CRISPR/Cas9 strategy for multi-site genome editing in Populus tremula × alba

Although the CRISPR/Cas9 system has been successfully used for crop breeding, its application remains limited in forest trees. Here, we describe an efficient gene editing strategy for hybrid poplar, (Populus tremula × alba INRA clone 717-1B4) based on the Golden Gate MoClo cloning. To test the system efficiency for generating single gene mutants, two single guide RNAs (sgRNAs) were designed and incorporated into the MoClo Tool Kit level 2 binary vector with the Cas9 expression cassette to mutate the SHORT ROOT (SHR) gene. Moreover, we also tested its efficiency for introducing mutations in two genes simultaneously by expressing one sgRNA targeting a single site of the YUC4 gene and the other sgRNA targeting the PLT1 gene. For a robust evaluation of the approach, we repeated the strategy to target the LBD12 and LBD4 genes simultaneously, using an independent construct. We generated hairy roots by Agrobacterium rhizogenes-mediated leaf transformation. Sequencing results confirmed the CRISPR/Cas9-mediated mutation in the targeted sites of PtaSHR. Biallelic and homozygous knockout mutations were detected. A deletion spanning both target sites and small insertions/deletions were the most common mutations. Out of the 22 SHR alleles sequenced, 21 were mutated. The phenotype’s characterization showed that transgenic roots with biallelic mutations for the SHR gene lacked a defined endodermal single cell layer, suggesting a conserved gene function similar to its homolog in Arabidopsis Arabidopsis thaliana (L.) Heynh. Sequencing results also revealed the high efficiency of the system for generating double mutants. Biallelic mutations for both genes in the yuc4/plt1 and lbd12/lbd4 roots were detected in three (yuc4/plt1) and two (lbd12/lbd4) out of four transgenic roots evaluated. A small deletion or a single nucleotide insertion at the single target site was the most common mutations. This CRISPR/Cas9 strategy arises as a rapid, simple and standardized gene-editing tool to evaluate the gene role in essential developmental programs such as radial cell differentiation of poplar roots.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2022

Evaluating the Calibration and Validation of the Clouds and the Earth’s Radiant Energy System (CERES) instruments on Terra and Aqua Over Twenty Years

Six Clouds and the Earth’s Radiant Energy System (CERES) instruments on four satellites are used to produce a global continuous multi-decadal record of Earth’s radiation budget (ERB) at the top-of-atmosphere (TOA). Each CERES instrument was calibrated and characterized on the ground before launch, while post-launch calibration is conducted using on-board calibration sources. The performance of the CERES instruments is verified using vicarious approaches involving both Earth and celestial targets. In this paper, we describe the calibration and validation approach and demonstrate the performance of the CERES instruments on the Terra and Aqua spacecrafts over the twenty-year period since launch. Validation results demonstrate that after applying the appropriate calibration corrections, all four instruments are stable and perform consistently with each other. Comparisons of observations between instruments on the two spacecrafts during orbital crossings further confirm the consistent performance across all instruments over the twenty year period.

Terra↗

NASA NTRS1990

Automated design of multiple encounter gravity-assist trajectories

Given a range of initial launch dates and a set of target planets, a new approach to planetary mission design is developed, using an automated method for finding all conic solutions. Each point on the diagrams reproduced represents a single ballistic trajectory and is computed by modeling the trajectory as a conic section and solving the corresponding Lambert problem for each set of launch and arrival dates. An example which prescribes a launch period of 1975-2050 and target planets Uranus, Saturn, Jupiter, Neptune and Pluto is described whereby, all possible grand tour missions of this class are found, including the Voyager II trajectory. It is determined that this automated design tool may be applied to a variety of multiple encounter gravity-assist trajectories that are being considered for future missions.

Longuski, James M.↗

NASA NTRS2011

Autonomous Landing and Ingress of Micro-Air-Vehicles in Urban Environments Based on Monocular Vision

Unmanned micro air vehicles (MAVs) will play an important role in future reconnaissance and search and rescue applications. In order to conduct persistent surveillance and to conserve energy, MAVs need the ability to land, and they need the ability to enter (ingress) buildings and other structures to conduct reconnaissance. To be safe and practical under a wide range of environmental conditions, landing and ingress maneuvers must be autonomous, using real-time, onboard sensor feedback. To address these key behaviors, we present a novel method for vision-based autonomous MAV landing and ingress using a single camera for two urban scenarios: landing on an elevated surface, representative of a rooftop, and ingress through a rectangular opening, representative of a door or window. Real-world scenarios will not include special navigation markers, so we rely on tracking arbitrary scene features; however, we do currently exploit planarity of the scene. Our vision system uses a planar homography decomposition to detect navigation targets and to produce approach waypoints as inputs to the vehicle control algorithm. Scene perception, planning, and control run onboard in real-time; at present we obtain aircraft position knowledge from an external motion capture system, but we expect to replace this in the near future with a fully self-contained, onboard, vision-aided state estimation algorithm. We demonstrate autonomous vision-based landing and ingress target detection with two different quadrotor MAV platforms. To our knowledge, this is the first demonstration of onboard, vision-based autonomous landing and ingress algorithms that do not use special purpose scene markers to identify the destination.

micro air vehicles (MAVs)↗

NASA NTRS2014

The Near Earth Object Scout Spacecraft: A Low Cost Approach to in-situ Characterization of the NEO Population

In this paper we describe a micro/nano satellite spacecraft and a supporting mission profile and architecture designed to enable preliminary in-situ characterization of a significant number of Near Earth Objects (NEOs) at reasonable cost. The spacecraft will be referred to as the NEO Scout. NEO Scout spacecraft are to be placed in GTO, GEO, or cis-lunar space as secondary payloads on launch vehicles headed for GTO or beyond and will begin their mission after deployment from the launcher. A distinguishing key feature of the NEO scout system is to design the mission timeline and spacecraft to rendezvous with and land on the target NEOs during close approach to the Earth-Moon system using low-thrust/high- impulse propulsion systems. Mission feasibility and preliminary design analysis are presented along with detailed trajectory calculations. The use of micro/nano satellites in low-cost interplanetary exploration is attracting increasing attention and is the subject of several annual workshops and published design studies (1-4). The NEO population consists of those asteroids and short period comets orbiting the Sun with a perihelion of 1.3 astronomical units or less (5-8). As of July 30, 2013 10065 Near-Earth objects have been discovered. The spin rate, mass, density, surface physical (especially mechanical) properties, composition, and mineralogy of the vast majority of these objects are highly uncertain and the limited available telescopic remote sensing data imply a very diverse population (5-8). In-situ measurements by robotic spacecraft are urgently needed to provide the characterization data needed to support hardware and mission design for more ambitious human and robotic NEO operations. Large numbers of NEOs move into close proximity with the Earth-Moon system every year (9). The JPL Near-Earth Object Human Space Flight Accessible Targets Study (NHATS) (10) has produced detailed mission profile and delta V requirements for various NEO missions ranging from 30 to 420 days in duration and assuming chemical propulsion. Similar studies have been reported assuming high power electric propulsion for manned NEO rendezvous missions (11). The delta V requirement breakdown and mission profile data from references 10 and 11 are used as a basis for sizing the NEO Scout spacecraft and for conducting preliminary feasibility assessments using the Tsiokolvsky rocket equation, a (worst-case) delta V requirement of 10 km/sec, and a maximum spacecraft dry mass of 20 kg. Using chemical propellant for a 10 km/sec delta V drives spacecraft wet mass well above 300 kg so that chemical propulsion is a non-starter for the proposed mission profile and spacecraft wet mass limits. In contrast, a solar electric propulsion system needs only 8 kg of Xe propellant to accelerate the spacecraft to 10 km/sec in 163 days with 0.02 N of thrust and 500 W of power from1.6 sq m of 29% efficient solar panels. In a second example, accelerating a 4 kg payload to 7 km/sec over 180 days requires about 6.7 kg of propellant and 1.2 kg of solar panels (12 kg total spacecraft wet mass).

Koontz, Steven L.↗

DOE OSTI2025

Approaching hydro-equivalent ignition in laser direct-drive via target design optimization using novel statistical modeling

Laser direct-drive offers significant advantages in terms of target simplicity, improved energy coupling, and large fuel masses over indirect drive. However, performance degradations from hydrodynamic and laser-plasma instabilities seeded and driven by the direct illumination pose limitations on the parameter space available for achieving ignition. In this paper, new design improvements are identified to forge a path forward for a hydro-equivalent ignition demonstration. The first is related to a new formulation of the statistical model (SM) used to accurately predict target performance directly from input parameters such as laser pulse shape and target specifications. This new SM formulation provides direct guidance on target dimensions and laser beam-to-target radius to achieve the highest fusion yield on the OMEGA laser. The second improvement comes from cooling the deuterium–tritium (DT) ice layer below the triple point right before shot time leading to lower DT vapor densities and higher convergence. Guided by these design improvements, a Bayesian optimization algorithm was used to design an implosion that is predicted to closely approach a Lawson triple product that hydrodynamically scales to ignition if equivalent laser–target coupling is achieved at laser energies typical of the National Ignition Facility.

Deuterium↗

DOE OSTI2025

Absolute Hugoniot measurements in low-density plastic foams on the NIKE shock compression platform

The propagation of Mbar-range shock waves in low-density foam materials is of interest to target design in all approaches to inertial confinement fusion, high energy density physics, and laboratory astrophysics. We report absolute Hugoniot measurements for CH 1.72 N 0.086 O 0.37 plastic foams with 73 and 94 mg/cm 3 densities in the 32–107 km/s shock velocity range. The experiments were performed on the shock compression platform developed on the NIKE KrF laser facility at the U.S. Naval Research Laboratory. NIKE's 4 or 8-ns long flat-top laser pulses drive steady shock waves into foam targets at the ablative pressures of 1–7 Mbar. The propagation of the ablation and shock fronts is tracked continuously in time using streaked side-on monochromatic x-ray imaging radiography. The straight x−t trajectories of the shock and ablation fronts in the recorded streak images confirmed their steadiness. The SESAME tabulated equation of state predictions generally agrees with our Hugoniot data within a 95% confidence band. The experimental uncertainty of the evaluated shock density compression ratios remains large, indicating the need for more experiments and improved theoretical understanding of the strong shock propagation mechanisms in dry foams.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2011

Some Insights of Spectral Optimization in Ocean Color Inversion

In the past decades various algorithms have been developed for the retrieval of water constituents from the measurement of ocean color radiometry, and one of the approaches is spectral optimization. This approach defines an error target (or error function) between the input remote sensing reflectance and the output remote sensing reflectance, with the latter modeled with a few variables that represent the optically active properties (such as the absorption coefficient of phytoplankton and the backscattering coefficient of particles). The values of the variables when the error reach a minimum (optimization is achieved) are considered the properties that form the input remote sensing reflectance; or in other words, the equations are solved numerically. The applications of this approach implicitly assume that the error is a monotonic function of the various variables. Here, with data from numerical simulation and field measurements, we show the shape of the error surface, in a way to justify the possibility of finding a solution of the various variables. In addition, because the spectral properties could be modeled differently, impacts of such differences on the error surface as well as on the retrievals are also presented.

Lee, Zhongping↗

NASA NTRS1993

Fourier domain target transformation analysis in the thermal infrared

Remote sensing uses of principal component analysis (PCA) of multispectral images include band selection and optimal color selection for display of information content. PCA has also been used for quantitative determination of mineral types and abundances given end member spectra. The preliminary results of the investigation of target transformation PCA (TTPCA) in the fourier domain to both identify end member spectra in an unknown spectrum, and to then calculate the relative concentrations of these selected end members are presented. Identification of endmember spectra in an unknown sample has previously been performed through bandmatching, expert systems, and binary classifiers. Both bandmatching and expert system techniques require the analyst to select bands or combinations of bands unique to each endmember. Thermal infrared mineral spectra have broad spectral features which vary subtly with composition. This makes identification of unique features difficult. Alternatively, whole spectra can be used in the classification process, in which case there is not need for an expert to identify unique spectra. Use of binary classifiers on whole spectra to identify endmember components has met with some success. These techniques can be used, along with a least squares fit approach on the endmembers identified, to derive compositional information. An alternative to the approach outlined above usese target transformation in conjunction with PCA to both identify and quantify the composition of unknown spectra. Preprocessing of the library and unknown spectra into the fourier domain, and using only a specific number of the components, allows for significant data volume reduction while maintaining a linear relationship in a Beer's Law sense. The approach taken here is to iteratively calculate concentrations, reducing the number of endmember components until only non-negative concentrations remain.

Anderson, D. L.↗

DOE OSTI2024

Providing biological context for GWAS results using eQTL regulatory and co‐expression networks in Populus

Summary Our study utilized genome‐wide association studies (GWAS) to link nucleotide variants to traits in Populus trichocarpa , a species with rapid linkage disequilibrium decay. The aim was to overcome the challenge of interpreting statistical associations at individual loci without sufficient biological context, which often leads to reliance solely on gene annotations from unrelated model organisms. We employed an integrative approach that included GWAS targeting multiple traits using three individual techniques for lignocellulose phenotyping, expression quantitative trait loci (eQTL) analysis to construct transcriptional regulatory networks around each candidate locus and co‐expression analysis to provide biological context for these networks, using lignocellulose biosynthesis in Populus trichocarpa as a case study. The research identified three candidate genes potentially involved in lignocellulose formation, including one previously recognized gene (Potri.005G116800/VND1, a critical regulator of secondary cell wall formation) and two genes (Potri.012G130000/AtSAP9 and Potri.004G202900/BIC1) with newly identified putative roles in lignocellulose biosynthesis. Our integrative approach offers a framework for providing biological context to loci associated with trait variation, facilitating the discovery of new genes and regulatory networks.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Precursor recommendation for inorganic synthesis by machine learning materials similarity from scientific literature

Synthesis prediction is a key accelerator for the rapid design of advanced materials. However, determining synthesis variables such as the choice of precursor materials is challenging for inorganic materials because the sequence of reactions during heating is not well understood. In this work, we use a knowledge base of 29,900 solid-state synthesis recipes, text-mined from the scientific literature, to automatically learn which precursors to recommend for the synthesis of a novel target material. The data-driven approach learns chemical similarity of materials and refers the synthesis of a new target to precedent synthesis procedures of similar materials, mimicking human synthesis design. When proposing five precursor sets for each of 2654 unseen test target materials, the recommendation strategy achieves a success rate of at least 82%. Our approach captures decades of heuristic synthesis data in a mathematical form, making it accessible for use in recommendation engines and autonomous laboratories.

36 MATERIALS SCIENCE↗

NASA NTRS2021

OSIRIS-REx Extended Mission Trajectory Design & Target Search

After jettisoning its Sample Return Capsule (SRC) containing regolith samples from the near-Earth asteroid (101955) Bennu to Earth in September 2023, the Origins, Spectral Interpretation, Resource Identification, and Security–Regolith Explorer (OSIRIS-REx) spacecraft will perform a divert maneuver and safely fly by Earth at an altitude of 250 km. SRC return and the divert maneuver officially mark the completion of the spacecraft’s primary mission; however, it will continue on in heliocentric orbit with a nearly fully-functional instrument suite and enough propellant for nearly 600 m/s Delta-V. The post-Earth flyby trajectory fortuitously enables an exciting extended mission opportunity: rendezvous with the near-Earth asteroid (99942)Apophis immediately following its historic Earth close approach in April 2029. In this paper, we detail the discovery, optimization, and analysis of the Apophis rendezvous trajectory for an extended OSIRIS-REx mission. We also present the technical approach for an alternate target search and corresponding results, assessing the alternate trajectories compared to the baseline Apophis rendezvous from a trajectory design standpoint.

Brian Sutter↗

NASA NTRS1991

Approach range and velocity determination using laser sensors and retroreflector targets

Rockwell International is conducting an ongoing program to develop Laser Docking Sensors (LDS) that provide high performance and high intrinsic value while meeting all mission objectives. These LDS systems are now being required to aid future spacecraft docking, station keeping, and berthing/capture systems. Improved automated tracking, rendezvous, soft docking, and capture will be required in the construction and support of SSF and future orbiting platforms. The development of a practical LDS requires an easy-to-operate, low-cost, compact system. A wide range of options for laser range detection equipment, ranging from commercial technology to specialized military systems, was evaluated. This evaluation focused on both direct applicability of existing systems and usability of specific technologies contained in these systems. From these efforts it was determined that a new approach provided the greatest promise of fulfilling all mission requirements at the lowest life-cycle cost.

Race, L.↗