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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Machine learning with persistent homology and chemical word embeddings improves prediction accuracy and interpretability in metal-organic frameworks

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an end-to-end machine learning model that automatically generates descriptors that capture a complex representation of a material’s structure and chemistry. This approach builds on computational topology techniques (namely, persistent homology) and word embeddings from natural language processing. It automatically encapsulates geometric and chemical information directly from the material system. We demonstrate our approach on multiple nanoporous metal–organic framework datasets by predicting methane and carbon dioxide adsorption across different conditions. Our results show considerable improvement in both accuracy and transferability across targets compared to models constructed from the commonly-used, manually-curated features, consistently achieving an average 25–30% decrease in root-mean-squared-deviation and an average increase of 40–50% in R 2 scores. A key advantage of our approach is interpretability: Our model identifies the pores that correlate best to adsorption at different pressures, which contributes to understanding atomic-level structure–property relationships for materials design.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2019

Generalizability of Manual Control Skills Between Control Tasks of Varying Difficulty

This paper presents the results of an experiment that was performed at NASA Ames Research Center using 18 participants in two different groups who trained a task for ten days, with the goal of identifying how skill generalization would occur between two similar tasks of varying difficulty. A cybernetic approach was used. The first group was trained in a simple one-dimensional tracking task and transferred to a difficult two-dimensional tracking task. For the second group, this was reversed. Training with a simple task before transferring to the difficult task resulted in a slower convergence to final performance. However, it did allow participants to start with a better initial performance in the difficult task. Furthermore, after training with a simple task, participants controlled with a higher gain and generated lower lead time constants. However, possibly due to the number of participants, this experiment did not find any statistical evidence to support the conclusion that training with a simple task version helps in learning a more complex task.

skill generalizability↗
NASA NTRS2019

Generalizability of Manual Control Skills between Control Tasks of Varying Difficulty

This paper presents the results of an experiment that was performed at NASA Ames Research Center using 18 participants in two different groups who trained a task for ten days, with the goal of identifying how skill generalization would occur between two similar tasks of varying difficulty. A cybernetic approach was used. The first group was trained in a simple one-dimensional tracking task and transferred to a difficult two-dimensional tracking task. For the second group, this was reversed. Training with a simple task before transferring to the difficult task resulted in a slower convergence to final performance. However, it did allow participants to start with a better initial performance in the difficult task. Furthermore, after training with a simple task, participants controlled with a higher gain and generated lower lead time constants. However, possibly due to the number of participants, this experiment did not find any statistical evidence to support the conclusion that training with a simple task version helps in learning a more complex task.

Pieters, Marc A.↗
DOE OSTI2026

A ModEx Framework for Watershed Subsurface Investigation With Limited Geophysical Data Using Machine Learning and Hydrologic Modeling

Abstract Subsurface heterogeneity influences watershed hydrology strongly but remains difficult to characterize at catchment scales with sparse and costly field data. Geophysical surveys such as electromagnetic induction (EMI) provide local spatial subsurface images yet scaling them to watershed scales and converting EMI‐derived resistivity into hydraulic properties remains a challenge. We present a Model–Experiment (ModEx) framework that integrates limited EMI data with machine learning (ML) and hydrologic modeling to improve process representation and guide field investigations. Sparse EMI surveys were scaled to the catchment scale using a Random Forest model, and the resulting resistivity fields were combined with nearby borehole constraints to parameterize a hydrologic model. The EMI‐informed hydrological simulations improved predictions of streamflow sustained by subsurface flow and shallow saturation patterns. By combining EMI data and ML with hydrologic modeling, the ModEx framework guides future subsurface surveys, providing a transferable and efficient strategy for data–model integration across diverse watersheds. Plain Language Summary Mapping the underground network of soil and rock that controls water is essential for predicting floods and droughts, but seeing underground is difficult and expensive. We cannot drill everywhere, so scientists use geophysical tools to scan broad areas. There are two key challenges: these geophysical scans are often sparse across the whole watershed, and the geophysical data is hard to translate into water‐related properties. We used artificial intelligence to solve these problems. We taught a computer to find patterns linking the limited geophysical data to the land surface properties. This allowed it to fill in the gaps and create a complete, useful subsurface map for the entire watershed. This new map improves hydrologic simulations, leading to more accurate predictions of water movement in the watershed. It also helps scientists build better models with less data and generates a priority map showing where to measure next, making future investigations more efficient. Key Points Limited EMI scaled with ML improves catchment‐scale subsurface parameterization for hydrologic models The framework integrates hydrologic modeling with limited geophysical data to support subsurface investigation design ModEx framework offers a transferable data–model integration strategy that quantifies and reduces uncertainty guiding watershed studies

Chen, Hang↗
DOE OSTI2020

Maximized lateral inhibition in paired magnetic domain wall racetracks for neuromorphic computing

Lateral inhibition is an important functionality in neuromorphic computing, modeled after the biological neuron behavior that a firing neuron deactivates its neighbors belonging to the same layer and prevents them from firing. In most neuromorphic hardware platforms lateral inhibition is implemented by external circuitry, thereby decreasing the energy efficiency and increasing the area overhead of such systems. Recently, the domain wall—magnetic tunnel junction (DW-MTJ) artificial neuron is demonstrated in modeling to be intrinsically inhibitory. Without peripheral circuitry, lateral inhibition in DW-MTJ neurons results from magnetostatic interaction between neighboring neuron cells. However, the lateral inhibition mechanism in DW-MTJ neurons has not been studied thoroughly, leading to weak inhibition only in very closely-spaced devices. This work approaches these problems by modeling current- and field- driven DW motion in a pair of adjacent DW-MTJ neurons. We maximize the magnitude of lateral inhibition by tuning the magnetic interaction between the neurons. The results are explained by current-driven DW velocity characteristics in response to an external magnetic field and quantified by an analytical model. Dependence of lateral inhibition strength on device parameters is also studied. Finally, lateral inhibition behavior in an array of 1000 DW-MTJ neurons is demonstrated. Our results provide a guideline for the optimization of lateral inhibition implementation in DW-MTJ neurons. Finally, with strong lateral inhibition achieved, a path towards competitive learning algorithms such as the winner-take-all are made possible on such neuromorphic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Diagnosing and overcoming recombination and resistive losses in non-silicon solar cells using a silicon-inspired characterization platform

This project aimed to generate the characterization tools needed for accurate and systematic loss analysis in non-silicon photovoltaic solar cell technologies and, through the use of these tools and analysis techniques, contribute to the development of a novel class of hetero-contacts to II-VI absorbers, with the final goal of demonstrating record-breaking CdSeTe devices. CdSeTe solar cells provide a prime example of the potential impact of the techniques we proposed to develop and implement: record poly-CdSeTe cells have bandgap-voltage deficits (W oc ) of approximately 550 mV, as compared with below 400 mV for all other mature PV technologies. Similarly, these record CdSeTe devices have FFs below 80%, when other mature cells are near or above 85%. Frustratingly, a systematic identification of the origin of these sub-par performances—for example recombination or resistive losses—has been lacking, thus slowing down the development of these technologies. Similarly, it is often asserted that CdSeTe cells need a better back (hole) contact. Although most believe this is true, no one knew—at the start of this project—how high the V oc and FF could be for a given cell if it had a perfect back contact. Such characterization techniques and loss analysis methods exist and are routinely performed on c-Si solar cells (e.g. injection-dependent lifetime, Suns-V oc , transfer length method, etc). Over the years, they have been instrumental in the development of silicon devices that operate at 91% of their theoretical (Auger) limit. Lifetime testing, and the associated reconstruction of the implied-J-V curve, can moreover be performed at every cell-processing step, thus allowing a direct peek into the impact of that step on cell performance. Therefore, adapting these techniques and tools to non-Si devices would greatly improve their learning rate. In this project, we developed a Suns-ERE technique—the equipment, methodology, and know-how—to measure the implied-J-V curve, the pseudo-J-V curve, and the actual J-V curve of a thin-film solar cell, allowing an accurate assessment of the quality of the bulk material and its surface passivation, the selectivity of the contact, and its resistivity. We used this technique to show that the absorber of present CdSeTe solar cells is capable of achieving 1 V Voc,, that passivation layers exist (e.g., Al2O3) that can support such high voltages, and that the barrier is identifying contact layers that are both passivating and carrier-selective. The characterization platform created in this project and the understanding generated using it will accelerate the progress of non-silicon PV technologies. In particular, the project will contribute to CdSeTe solar cells with Voc > 1 V and cell efficiency > 24%. Such cells provide a pathway to module-level efficiencies >23%. As CdSeTe presently competes with silicon on module cost (in $\$ $/W) and yet has significantly more room for efficiency gains, the potential for LCOE reduction is particularly large. For example, CdTe modules with an efficiency of 21% would allow an LCOE below $\$ $0.04kWh -1 in average US climates.

14 SOLAR ENERGY↗
DOE OSTI2023

Geomechanical in situ testing of fault reactivation in argillite repositories

Abstract. Pressurization of natural faults as a result of repository-induced effects can lead to their reactivation and permeability generation in case such features are present near disposal tunnels. Potential driving forces for such pressurization are the temperature increase caused by heat-producing high-level radioactive waste and the generation of hydrogen and other gases due to corrosion of engineered materials. We are primarily concerned about pressurization and fault activation in host rocks and faults that have very low natural permeability for pore pressure increases to dissipate, such as the argillite rocks currently investigated in Switzerland, France and other countries. This presentation discusses a series of in situ experiments of fault activation by fluid injection conducted in the argillite rock (Opalinus clay) at the Mont Terri underground research laboratory in Switzerland. A multi-model monitoring test bed was installed at Mont Terri that includes distributed fiber optics for strain, temperature, and acoustics; local fault pore pressure and three-dimensional displacement sensors; active seismic imaging; and passive seismic monitoring. The fault experiments (and their subsequent analysis via hydromechanical modeling) provide a new fundamental understanding of the coupling between pore pressure, fault deformation and permeability generation as a function of time and allow exploring how seismic and aseismic events may impact the integrity of faulted argillite host rock. Our experimental observations demonstrate that significant flow (and transport) can occur along the initially impermeable argillite fault when rupture is activated. However, the fault permeability decreases to almost its pre-activation value when fluid injection ceases and fluid pressure drops. Dilatant slip on the fault plane alone does not explain the observed increase in fault permeability; pressure-induced fault opening also plays a role, favored by the softness of the shale along with the fact that the structure of the fault zone prevents fluids from diffusing into the adjacent damage zone. Rupture initiation and permeability generation is initially aseismic, associated only with an increase in noise level and emerging tremors. Micro-earthquakes are initiated later in the experiments and typically occur away from the fluid-pressurized area. Hydromechanical models show that stress transferred from the initial aseismic deformation can build up to stress criticality and later induce seismic rupture. After presenting the experimental results, we will close the presentation with an outlook to future experimental campaigns using the fault test bed at Mont Terri. We are currently planning a controlled thermal stimulation of the fault, where instead of fluid injection as a trigger mechanism we will heat up the nearby rock volume and measure potential effects on fault stability. Lessons learned from our past and future experiments will help inform the safety assessment of geologic disposal in argillite host rock.

Birkholzer, Jens T.↗
NASA NTRS2010

Field Testing of a Pneumatic Regolith Feed System During a 2010 ISRU Field Campaign on Mauna Kea, Hawaii

Lunar In Situ Resource Utilization (ISRU) consists of a number of tasks starting with mining of lunar regolith, followed by the transfer of regolith to an oxygen extraction reactor and finally processing the regolith and storing of extracted oxygen. The transfer of regolith from the regolith hopper at the ground level to an oxygen extraction reactor many feet above the surface could be accomplished in different ways, including using a mechanical auger, bucket ladder system or a pneumatic system. The latter system is commonly used on earth when moving granular materials since it offers high reliability and simplicity of operation. In this paper, we describe a pneumatic regolith feed system, delivering feedstock to a Carbothermal reactor and lessons learned from deploying the system during the 2010 ISRU field campaign on the Mauna Kea, Hawaii.

Craft, Jack↗
NASA NTRS2016

MoonRIDERS: NASA and Hawaiis Innovative Lunar Surface Flight Experiment for Landing in Late 2017

Recently, NASA Kennedy Space Center, Hawaii's state aerospace agency PISCES, and two Hawaii high schools Iolani and Kealakehe have come together in a unique collaboration called MoonRIDERS. This strategic partnership will allow Hawaii students to participate directly in sending a science experiment to the surface of the moon. The MoonRIDERS project started in the spring of 2014, with each institution responsible for its own project costs and activities. PISCES, given its legislative direction in advancing planetary surface systems, saw this collaboration as an important opportunity to inspire a young generation and encourage STEM (Science, Technology, Engineering, and Mathematics) learning. Under the guidance of PISCES and NASA, the students will be involved hands-on from start to finish in the engineering, testing, and validation of a space technology called the Electrodynamic Dust Shield (EDS). Dust is a critical issue for space exploration, as evidenced by the Apollo lunar missions and Mars rovers and landers. Dust creates a number of problems for humans and hardware, including inhalation, mechanical interference, wear and tear on spacesuits, inhibition of heat transfer on radiators, and reduced efficiency of solar panels. To address this, the EDS is designed to work on a variety of materials, and functions by generatingelectrodynamic fields to clear away the dust. The Google Lunar XPRIZE (GLXP), a space competition "designed to inspire pioneers to do robotic space transport on a budget," serves as a likely method for the MoonRIDERS to get their project to the moon. The EDS would potentially be flown as a hosted payload on a competitor's lander (still to be chosen). This briefing will provide an overview of the technology, the unique partnership, progress update and testing leading to this flight opportunity.

Payload experiment↗
DOE OSTI2022

Trust and consequences: Role of community science, perceptions, values, and environmental justice in risk communication

Risk communication is often viewed as imparting information and perhaps as a two-way dialogue. Risk communication inadequacies on the part of both “communicator” and “community members” can lead to adverse consequences and amplify environmental justice disparities. The paper suggests a transformational approach where risk communicators must learn to trust community experts and their knowledge base (and act upon it), where risk information imparted by risk communicators addresses what communities are most concerned about (as well as risk from specific chemicals or radionuclides), and where risk information and assessments address underlying issues and disparities, as well as cultural traditions (among others). Providing risk probabilities is no longer sufficient; western science may not be enough, and community and native scientific knowledge is needed. Risk communication (or information transfer) for environmental risks that are ongoing usually applies to low-income, minority communities—people living in dense inner cities, rural communities, Native American communities—or to people living near a risky facility. Communication within this context requires mutual trust, listening and respect, as well as acceptance of indigenous and community knowledge as equally valuable. Examples are given to illustrate a community perspective.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

Electrified Aircraft Propulsion Integration Concepts: Primary Fuel Cells and Cryogenic Hydrogen Storage

This presentation leverages lessons learned from the multiple activities funded by the National Aeronautics and Space Agency (NASA) to convey development paths for implementing an Electrified Aircraft Propulsion (EAP) system powered by primary fuel cells systems and fueled by cryogenically stored hydrogen. To reduce greenhouse gas emissions associated with all aspects of hydrogen-fueled aviation, this work minimizes required energy and time per payload distance at take-off so as to reduce emissions associated with ground operations and the production, liquefaction, transfer, and storage of hydrogen. The approach targets efficient system integration, maximizing hydrogen utilization efficiency, maximizing power system efficiency, and viable operational concepts for delivered payload distances. The discussion outlines the performance and compliance challenges revealed by analyses of current fuel cell and cryogenic management technologies. The conclusion offers potential mitigation strategies to the identified the performance and compliance challenges.

Fuel Cell↗
NASA NTRSDate not supplied

LEO Sensor to GEO Sensor Algorithm Transfer Models for Land Surface Temperature

Land surface temperature (LST) is a key climate observable used to detect changes in the Earth’s surface energy budget that influence carbon and water cycles. Land surface temperature exhibits strong diurnal variability, which geostationary satellites can observe at scale thanks to their temporal resolution. Due to anthropogenic climate and land use changes, the surface energy balance has been considerably modified and may be described by changes in diurnal temperature range and extremes. Using high performance computing and datasets from the NASA Earth Exchange, we exploit co-located, co-temporal observations from low-earth orbit (LEO) and geostationary (GEO) sensors to develop a deep learning-based method for LEO-to-GEO algorithm emulation. Our model is trained to predict MODIS Terra LST from GOES-16 thermal bands and achieves validation error <2K. Application of the model to unseen times of day (observed by MODIS Aqua) and a new GEO sensor (Himawari-8) observing an unseen spatial domain, demonstrate the generalization of the deep learning model across space, time and spectra. Communicating diurnal LST variability observed by geostationary satellites can have impacts in multiple disciplines, from understanding of snow, vegetation and soil dynamics, to recognizing trends in heat events relevant to human health.

Kate Marie Duffy↗
DOE OSTI2026

CAHS: Context-Aware Homology Search

Protein homology search is foundational to bioinformatics: it supports annotation transfer, structure/function inference, and evolutionary analysis over rapidly expanding sequence repositories (e.g., UniProtKB). Profile hidden Markov models (pHMMs), as implemented in HMMER, remain the most widely trusted approach because they provide statistically calibrated E-values; however, their gap behavior is fixed once a profile is trained, despite biological evidence that insertion/deletion tolerance varies across flexible loops and intrinsically disordered regions. We present CAHS (Context-Aware Homology Search), a lightweight query-time adapter for pHMM search that incorporates learned and biologically motivated signals without changing HMMER's downstream search pipeline or its calibrated E-value reporting. Given a query sequence, CAHS computes per-residue representations from a protein language model and a disorder predictor, maps these to profile coordinates, and modulates only match-state transition rows (gap-open and gap-extension probabilities) while preserving Plan7 constraints. We comprehensively evaluate CAHS across six structurally diverse protein families and multi-domain architectures against a 570k-sequence target corpus. CAHS expands detection capability, retrieving thousands of additional remote homologs at relaxed thresholds by maintaining alignment quality through flexible regions. For multi-domain proteins, context-aware modulation resolves 94% of fragmented alignments. Crucially, CAHS preserves hit-set invariance at stringent operating points (E<10-10), demonstrating increased statistical confidence without inflating false positives. Furthermore, sharper statistical distinction between homologs and background noise during early filter stages yields up to a 3.87× acceleration in end-to-end wall-clock time on high-performance computing clusters. Overall, CAHS illustrates a practical AI-for-science design pattern: augmenting a trusted probabilistic model with query-specific learned signals to improve interpretable, reproducible inference in data-rich biology.

Bhattaram, Swethasree [Georgia Institute of Techno↗
DOE OSTI2025

Design Basis Document / Owner’s Technical Specification for Nitrate Salt Systems in CSP Projects: Volume 1 Specifications for Parabolic Trough Projects, Volume 2 - Specifications for Central Receiver Projects, Volume 3 - Narrative

Design Basis Documents / Owner’s Technical Specifications are developed for parabolic trough and central receiver power plants using nitrate salt as the heat transport fluid and the thermal storage medium. The goals were to 1) distill the successful experience with nitrate salt systems from as many commercial projects as possible, 2) provide technical bases for equipment design/selection that an owner can impose on an EPC contractor, 3) compile this information in one location to provide guidance on salt systems that is as broadly applicable to as many projects as possible, and 4) work toward an industry consensus on a Design Basis Document that reflects the lessons learned from earlier commercial projects. The document allows an owner to provide design guidance, and to impose a minimum set of requirements, above and beyond those in the normal Codes and Standards, on an EPC contractor in an effort to avoid a repeat of past mistakes. If successful, this would allow salt systems to achieve the same levels of reliability and availability as commercial parabolic trough plants using diphenyl oxide / biphenyl (i.e., Dowtherm A, Therminol VP-1) as the heat transfer fluid. The report consists of 3 volumes: • Volume 1 - Specifications for Parabolic Trough Projects • Volume 2 - Specifications for Central Receiver Projects • Volume 3 - Narrative Volumes 1 and 2 include discussions of the following topics: • Plant functional requirements for the salt systems • Plant operating states, and transitions between states, for the salt systems • Risk analysis of the principal salt components • Plant requirements for the salt systems to meet the functional and the operating requirements • Type of specification for the principal salt components: functional; or prescriptive • Current state of the art for salt systems. Volume 3 discusses a number of cases in which the salt equipment at commercial parabolic trough and central receiver projects has not met the projected levels of reliability and availability. Possible reasons for the sources of the problems are discussed, as is a range of possible alternate designs that could avoid the known problems.

14 SOLAR ENERGY↗
NASA NTRS1991

Collision avoidance for CTV: Requirements and capabilities

Collision avoidance must be ensured during Cargo Transfer Vehicle (CTV) operations near the space station. The design of the Collision Avoidance Maneuver (CAM) will involve analysis of CTV failure modes during rendezvous and proximity operations as well as analysis of possible problems external to the CTV, but that would require CTV to execute a CAM. In considering the requirements and design of the CAM for the CTV, the CAM design for the Orbital Maneuvering Vehicle (OMV) is a useful reference point from which some lessons can be learned and many CTV design options can be set forth.

Nosek, Thomas↗
DOE OSTI2022

The exact exchange–correlation potential in time-dependent density functional theory: Choreographing electrons with steps and peaks

The time-dependent exchange–correlation potential has the unusual task of directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for its structure, especially in the non-perturbative regime, leading to step and peak features that cannot be captured by bootstrapping any ground-state functional approximation. Here, we review what has been learned about these features in the exact exchange–correlation potential of time-dependent density functional theory in the past decade or so and implications for the performance of simulations when electrons are driven far from any ground state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Solar soft cost ontology: a review of solar soft costs

The continued deployment of renewable energy is critical to the energy transition necessary for climate change mitigation. Since cost is one of the primary drivers of solar adoption, we must continue to reduce the cost of solar to hasten the transition to clean energy. Currently, solar soft costs account for 52%–70% of the cost of an installed residential solar photovoltaic (PV) system in the U.S. These costs are persistent and an increasing share of the costs, since hardware costs continue to decline. The consensus on a definition of soft costs is 'non-hardware costs', but defining something by what it is not does not tell us what it is, which makes it difficult to study and understand. To this end, we developed the solar soft cost ontology (SSCO) to provide a comprehensive view of the complex and variable knowledge domain of solar soft costs. In this work, we identify the main categories of solar soft costs, how they relate to each other, how that knowledge is created, shared, and acquired, and the relevant actors in the solar soft cost knowledge ecosystem. Developed by coding a corpus of nearly 130 academic articles, the resulting ontology in web ontology language (OWL) includes 136 classes and 87 properties. The SSCO can facilitate and enhance knowledge transfer of research findings and best practices within and between stakeholder communities, including researchers, practitioners, and policy makers, that seek to address solar soft costs. We conclude with a discussion of potential applications and use cases for the SSCO among this diverse stakeholder community.

14 SOLAR ENERGY↗
DOE OSTI2021

Enabling Scalable and Extensible Memory-mapped Datastores in Userspace

Exascale workloads are expected to incorporate data-intensive processing in close coordination with traditional physics simulations. These emerging scientific, data-analytics and machine learning applications need to access a wide variety of datastores in flat files and structured databases. Programmer productivity is greatly enhanced by mapping datastores into the application process's virtual memory space to provide a unified “in-memory” interface. Currently, memory mapping is provided by system software primarily designed for generality and reliability. However, scalability at high concurrency is a formidable challenge on exascale systems. Also, there is a need for extensibility to support new datastores potentially requiring HPC data transfer services. In this article, we present UMap , a scalable and extensible userspace service for memory-mapping datastores. Furthermore, through decoupled queue management, concurrency aware adaptation, and dynamic load balancing, UMap enables application performance to scale even at high concurrency. We evaluate UMap in data-intensive applications, including sorting, graph traversal, database operations, and metagenomic analytics. Our results show that UMap as a userspace service outperforms an optimized kernel-based service across a wide range of intra-node concurrency by 1.22-1.9 × . We performed two case studies to demonstrate UMap 's extensibility. First, a new datastore residing in remote memory is incorporated into UMap as an application-specific plugin. Second, we present a persistent memory allocator Metall built atop UMap for unified storage/memory.

97 MATHEMATICS AND COMPUTING↗