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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Baseline Validation of Unstructured Grid Reynolds-Averaged Navier-Stokes Toward Flow Control

The value of the use of the Reynolds-averaged Navier-Stokes methodology for active flow control applications is assessed. An experimental flow control database exists for a NACA0015 airfoil modified at the leading edge to implement a fluidic actuator; hence, this configuration is used. Computational results are documented for the baseline wing configuration (no control) with the experimental results and assumes two-dimensional flow. The baseline wing configuration has discontinuities at the leading edge, trailing edge, and aft of midchord on the upper surface. A limited number of active flow control applications have been tested in the laboratory and in flight. These applications include dynamic stall control using a deformable leading edge, separation control for takeoff and landing flight conditions using piezoelectric devices, pulsed vortex generators, zero-net-mass oscillations, and thrust vectoring with zero-net-mass piezoelectric-driven oscillatory actuation. As yet, there is no definitive comparison with experimental data that indicates current computational capabilities can quantitatively predict the large aerodynamic performance gains achieved with active flow control in the laboratory. However, one study using the Reynolds-averaged Navier-Stokes (RANS) methodology has shown good quantitative agreement with experimental results for an isolated zero-net-mass actuator. In addition, some recent studies have used RANS to demonstrate qualitative performance gains compared with the experimental data for separation control on an airfoil. Those quantitative comparisons for both baseline and flow control cases indicated that computational results were in poor quantitative agreement with the experiments. The current research thrust will investigate the potential use of an unstructured grid RANS approach to predict aerodynamic performance for active flow control applications building on the early studies. First the computational results must quantitatively match experiments for the no-control case before proceeding to the time-dependent flow control case. This paper documents the baseline (no-control) case using an unswept airfoil configuration. The next section describes the configurations used for the computations and the experimentals. The computational approach is then described followed by results and concluding remarks.

Joslin, Ronald D.↗
DOE OSTI2023

Characterizing the performance of node-aware strategies for irregular point-to-point communication on heterogeneous architectures

Supercomputer architectures are trending toward higher computational throughput due to the inclusion of heterogeneous compute nodes. These multi-GPU nodes increase on-node computational efficiency, while also increasing the amount of data to be communicated and the number of potential data flow paths. In this work, we characterize the performance of irregular point-to-point communication with MPI on heterogeneous compute environments through performance modeling, demonstrating the limitations of standard communication strategies for both device-aware and staging-through-host communication techniques. Presented models suggest staging communicated data through host processes then using node-aware communication strategies for high inter-node message counts. Notably, the models also predict that node-aware communication utilizing all available CPU cores to communicate inter-node data leads to the most performant strategy when communicating with a high number of nodes. Furthermore, model validation is provided via a case study of irregular point-to-point communication patterns in distributed sparse matrix–vector products. Importantly, we include a discussion on the implications model predictions have on communication strategy design for emerging supercomputer architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Defect detection in atomic-resolution images via unsupervised learning with translational invariance

Abstract Crystallographic defects can now be routinely imaged at atomic resolution with aberration-corrected scanning transmission electron microscopy (STEM) at high speed, with the potential for vast volumes of data to be acquired in relatively short times or through autonomous experiments that can continue over very long periods. Automatic detection and classification of defects in the STEM images are needed in order to handle the data in an efficient way. However, like many other tasks related to object detection and identification in artificial intelligence, it is challenging to detect and identify defects from STEM images. Furthermore, it is difficult to deal with crystal structures that have many atoms and low symmetries. Previous methods used for defect detection and classification were based on supervised learning, which requires human-labeled data. In this work, we develop an approach for defect detection with unsupervised machine learning based on a one-class support vector machine (OCSVM). We introduce two schemes of image segmentation and data preprocessing, both of which involve taking the Patterson function of each segment as inputs. We demonstrate that this method can be applied to various defects, such as point and line defects in 2D materials and twin boundaries in 3D nanocrystals.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quasilinear dispersion in electronic band structure and high Seebeck coefficient in CuFeS 2 -based thermoelectric materials

The earth-abundant natural mineral chalcopyrite CuFeS 2 is a potential n-type thermoelectric material because of its large Seebeck coefficient at high carrier concentrations. For a long time, the large Seebeck coefficient of CuFeS 2 has been attributed to a large electron effective mass, but the reasons for this and the unusual carrier concentration dependent behavior have rarely been discussed. Here, we systematically investigated the special transport behavior of CuFeS 2 and found the classical parabolic band model to be inadequate in explaining it. Our experimental and theoretical studies indicate that there are two flat electronic pockets at the and Z points of the Brillouin zone near the conduction band edge of CuFeS 2 that dominate the charge transport. These electronic pockets result from nonparabolic quasilinearly dispersing bands that give rise to a linear wave vector dependent energy (E ~ k) and a carrier density dependent effective mass (m* ~ m 0 n 1/3 ). Such a strong carrier concentration dependent carrier effective mass results in the high Seebeck coefficient of CuFeS 2 compound under a large carrier density. Here, the work demonstrates that quasilinearly dispersing bands can give strongly enhanced Seebeck coefficient, and could be useful in optimizing the properties of thermoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

DC-Link Capacitor Design for a Neutral-Point-Less Three-Level Dual-Phase Inverter for Traction Application

Conventional multilevel inverters, such as neutral￾point-clamped and T-type inverters, have gained popularity in electric vehicle applications due to their advantages, including high voltage range, high power capability, low switching losses, low total harmonic distortion, and low electromagnetic interference. However, these traditional multilevel inverters require a neutral point connection to generate a zero-voltage vector. The neutral point current oscillates at three times the fundamental frequency, leading to voltage imbalance and overvoltage stress on the power modules. Additionally, the use of two stacked DC-link capacitors increases the volume required for the same overall capacitance and complicates packaging due to ripple current and heat dissipation from separate components. This is a significant concern for traction drive units, where space is limited. In this paper, a neutral-point-less multilevel dual three￾phase inverter topology is investigated for traction inverter applications. Simulation results demonstrate that the proposed topology effectively retains the benefits of multilevel operation while utilizing a single DC-link capacitor. The inverter model was simulated in conjunction with an industry-standard battery model to evaluate the potential for capacitor size reduction compared to a conventional three-level inverter.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS2010

Probabilistic Motion Planning of Balloons in Strong, Uncertain Wind Fields

This paper introduces a new algorithm for probabilistic motion planning in arbitrary, uncertain vector fields, with emphasis on high-level planning for Montgolfiere balloons in the atmosphere of Titan. The goal of the algorithm is to determine what altitude--and what horizontal actuation, if any is available on the vehicle--to use to reach a goal location in the fastest expected time. The winds can vary greatly at different altitudes and are strong relative to any feasible horizontal actuation, so the incorporation of the winds is critical for guidance plans. This paper focuses on how to integrate the uncertainty of the wind field into the wind model and how to reach a goal location through the uncertain wind field, using a Markov decision process (MDP). The resulting probabilistic solutions enable more robust guidance plans and more thorough analysis of potential paths than existing methods.

Wolf, Michael T.↗
NASA NTRS2012

Next Generation NASA Initiative for Space Geodesy

Space geodesy measurement requirements have become more and more stringent as our understanding of the physical processes and our modeling techniques have improved. In addition, current and future spacecraft will have ever-increasing measurement capability and will lead to increasingly sophisticated models of changes in the Earth system. Ground-based space geodesy networks with enhanced measurement capability will be essential to meeting these oncoming requirements and properly interpreting the sate1!ite data. These networks must be globally distributed and built for longevity, to provide the robust data necessary to generate improved models for proper interpretation ofthe observed geophysical signals. These requirements have been articulated by the Global Geodetic Observing System (GGOS). The NASA Space Geodesy Project (SGP) is developing a prototype core site as the basis for a next generation Space Geodetic Network (SGN) that would be NASA's contribution to a global network designed to produce the higher quality data required to maintain the Terrestrial Reference Frame and provide information essential for fully realizing the measurement potential of the current and coming generation of Earth Observing spacecraft. Each of the sites in the SGN would include co-located, state of-the-art systems from all four space geodetic observing techniques (GNSS, SLR, VLBI, and DORIS). The prototype core site is being developed at NASA's Geophysical and Astronomical Observatory at Goddard Space Flight Center. The project commenced in 2011 and is scheduled for completion in late 2013. In January 2012, two multiconstellation GNSS receivers, GODS and GODN, were established at the prototype site as part of the local geodetic network. Development and testing are also underway on the next generation SLR and VLBI systems along with a modern DORIS station. An automated survey system is being developed to measure inter-technique vector ties, and network design studies are being performed to define the appropriate number and distribution of these next generation space geodetic core sites that are required to achieve the driving ITRF requirements. We present the status of this prototype next generation space geodetic core site, results from the analysis of data from the established geodetic stations, and results from the ongoing network design studies.

Merkowitz, S. M.↗
NASA NTRS1992

ERS-1 scatterometer calibration and validation activities at ECMWF. B: From radar backscatter characteristics to wind vector solutions

Calibration and validation activities for the ERS-1 scatterometer were carried out at ECMWF (European Center for Medium range Weather Forecast) complementary to the 'Haltenbanken' field campaign off the coast of Norway. At a Numerical Weather Prediction (NWP) center a wealth of verifying data is available both in time and space. This data is used to redefine the wind retrieval procedure given the instrumental characteristics. It was found that a maximum likelihood estimation procedure to obtain the coefficients of a reformulated sigma deg to wind relationship should use radar measurements in logarithmic rather than physical space, and use winds as the wind components rather than wind speed and direction. Doing this, a much more accurate transfer function than the one currently operated by ESA was derived. Sigma deg measurement space shows no signature of a separation in an upwind solution cone and a downwind solution cone. As such signature was anticipated in ESA's wind direction ambiguity removal algorithm, reconsideration of the procedure is necessary. Despite the fact that revisions have to be made in the process of wind retrieval; a grid potential is shown for scatterometry in meteorology and climatology.

Stoffelen, AD↗
NASA NTRS2002

Aerodynamic Design Study of Advanced Multistage Axial Compressor

As a direct response to the need for further performance gains from current multistage axial compressors, an investigation of advanced aerodynamic design concepts that will lead to compact, high-efficiency, and wide-operability configurations is being pursued. Part I of this report describes the projected level of technical advancement relative to the state of the art and quantifies it in terms of basic aerodynamic technology elements of current design systems. A rational enhancement of these elements is shown to lead to a substantial expansion of the design and operability space. Aerodynamic design considerations for a four-stage core compressor intended to serve as a vehicle to develop, integrate, and demonstrate aerotechnology advancements are discussed. This design is biased toward high efficiency at high loading. Three-dimensional blading and spanwise tailoring of vector diagrams guided by computational fluid dynamics (CFD) are used to manage the aerodynamics of the high-loaded endwall regions. Certain deleterious flow features, such as leakage-vortex-dominated endwall flow and strong shock-boundary-layer interactions, were identified and targeted for improvement. However, the preliminary results were encouraging and the front two stages were extracted for further aerodynamic trimming using a three-dimensional inverse design method described in part II of this report. The benefits of the inverse design method are illustrated by developing an appropriate pressure-loading strategy for transonic blading and applying it to reblade the rotors in the front two stages of the four-stage configuration. Multistage CFD simulations based on the average passage formulation indicated an overall efficiency potential far exceeding current practice for the front two stages. Results of the CFD simulation at the aerodynamic design point are interrogated to identify areas requiring additional development. In spite of the significantly higher aerodynamic loadings, advanced CFD-based tools were able to effectively guide the design of a very efficient axial compressor under state-of-the-art aeromechanical constraints.

Larosiliere, Louis M.↗
NASA NTRS2015

Watching the Blue Planet from Space over Recent Decades: What's up for Science and Society?

Since the first photographs of “Earth Rise” taken by the Apollo astronauts in the 1960s galvanized the environmental movement, imaging of our planet from low Earth orbit has grown more sophisticated and diverse. Satellite and astronaut observations and imagery of the changing ocean still have the power to galvanize oceanographers and society. So what are some of the key ideas for oceanography and society that come out of out recent decades of ocean observation from space? Satellite oceanography has made fundamental contributions to our understanding and estimation of changing sea level, winds and storminess over the oceans, primary productivity of the seas, the role of the ocean in the water cycle, and the changes in the ocean known as ocean acidification. Some of these phenomena interact in complex ways and Mother Nature hides the future well. However, some things are clear. Sea level rise has been monitored from space for more than 20 years and now we have a more nuanced understanding of regional variation in sea level rise and the contributions of ocean thermal expansion and the melting of glaciers and ice sheets. Wind vectors at the ocean surface have been measured for more than 2 decades and provide evidence for shifts in wind patterns that help, for example, explain some of the regional variations in sea level rise. Chlorophyll-a has been estimated in a multi-decadal record of observations and is being used to describe the shifts and trends in ocean primary productivity. Sea surface temperature estimation from space has records going back to the 1970s and provides critical information for the interaction of the ocean with the atmosphere. Sea surface salinity has been measured from space only within the last decade and provides a novel new view of regional, seasonal, and inter-annual changes in the ocean related to precipitation, river run-off, and eddy transport. Potential changes in the Earth’s water cycle have a huge societal impact.

Blue Planet from Space↗
DOE OSTI2026

Precision measurements of Higgs hadronic decay modes at the FCC-ee

The expected precision at the FCC-ee on the product $σ$ x $\mathcal{B} \large{(}H → b\bar{b}, c\bar{c}, s\bar{s}, gg\large{)}$ of Higgs boson production cross sections times branching ratios of hadronic decays is presented. This study provides the first comprehensive determination of all major hadronic Higgs decay modes in a combined fit at future $e^+e^−$ colliders, using both Higgs-strahlung $(ZH)$ and Vector boson fusion $(v\bar{v}H)$ production processes, with a full treatment of interference effects in the $v\bar{v}jj$ final state. It assumes four identical IDEA detectors collecting $e^+e^−$ collisions at $\sqrt{s}$ = 240 and 365 GeV. The combination of all channels across both energies, with full covariance between production and decay modes, yields a production cross-section times branching-ratio precision at the percent to per-mil level for the dominant hadronic final states $(b\bar{b}, c\bar{c}, gg)$. These results provide a comprehensive input to the determination of Higgs coupling projections at the FCC-ee, and they establish for the first time sensitivity to the rare decay $H → s\bar{s}$, demonstrating that FCC-ee has the potential to provide evidence of the strange-quark Yukawa coupling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Distorted dislocation cores and asymmetric glide resistances in titanium

The determination of Critical Resolved Shear Stress (CRSS) in titanium for basal, prismatic, and pyramidal slip-planes without empirical constants is presented by combining Density Functional Theory (DFT) and anisotropic elasticity. A new mechanism leading to tension-compression (T-C) asymmetry in the CRSS levels has been revealed for the first time. The conditions for this asymmetry are established, involving a complex interplay between the dislocation core-structure and core-advance behavior. The three conditions for T-C asymmetry that need to be simultaneously satisfied can be summarized as: (1) a medium stacking fault width, d, (3 < d/b F < 10, where b F is the magnitude of the Burgers vector of the full dislocation), (2) an asymmetric core-structure of the extended dislocation (ξ 1 ≠ ξ 2 , where ξ 1 and ξ 2 are the core-widths of the first and second partials, respectively), and (3) intermittent motion of the partials (Δd/b F ≠ 0, where Δd is the magnitude of fluctuation in stacking fault width during intermittent motion). Pyramidal-slip in titanium satisfies all three conditions, resulting in significant T-C asymmetry. The CRSS theory considers a Wigner-Seitz (W-S) cell based domain area assigned to each lattice site for the calculations of core-energies accurately capturing the slip-plane lattice. The W-S based approach is essential due to the lower symmetry of the HCP crystal circumventing potential errors associated with the one-dimensional atomic-row approximation. Dislocation core structures are obtained for all the slip-systems in titanium showing significant distortion of the disregistry profile governing the core-advance behavior. The CRSS values predicted from the theory show agreement with the experimental CRSS levels reported in the literature.

Dislocation core↗
NASA NTRS1996

A Passive Cavity Concept for Improving the Off-Design Performance of Fixed-Geometry Exhaust Nozzles

An investigation was conducted in the model preparation area of the Langley 16-Foot Transonic Tunnel to study a passive cavity concept for improving the off-design performance of fixed-geometry exhaust nozzles. Passive cavity ventilation (through a porous surface) was applied to divergent flap surfaces and tested at static conditions in a sub-scale, nonaxisymmetric, convergent-divergent nozzle. As part of a comprehensive investigation, force, moment and pressure measurements were taken and focusing schlieren flow visualization was obtained for a baseline configuration and D passive cavity configurations. All tests were conducted with no external flow and high-pressure air was used to simulate jet-exhaust flow at nozzle pressure ratios from 1.25 to approximately 9.50. Results indicate that baseline nozzle performance was dominated by unstable shock-induced boundary-layer separation at off-design conditions, which came about through the natural tendency of overexpanded exhaust flow to satisfy conservation requirements by detaching from the nozzle divergent flaps. Passive cavity ventilation added the ability to control off-design separation in the nozzle by either alleviating separation or encouraging stable separation of the exhaust flow. Separation alleviation offers potential for installed nozzle performance benefits by reducing drag at forward flight speeds, even though it may reduce off-design static thrust efficiency as much as 3.2 percent. Encouraging stable separation of the exhaust flow offers significant performance improvements at static, low NPR and low Mach number flight conditions by improving off-design static thrust efficiency as much as 2.8 percent. By designing a fixed-geometry nozzle with fully porous divergent flaps, where both cavity location and percent open porosity of the flaps could be varied, passive flow control would make it possible to improve off-design nozzle performance across a wide operating range. In addition, the ability to encourage separation on one flap while alleviating it on the other makes it possible to generate thrust vectoring in the nozzle through passive flow control.

Asbury, Scott C.↗
NASA NTRS2020

Unsupervised Anomaly Detection in High-Dimensional Flight Data Using Convolutional Variational Auto-Encoder

The modern National Airspace System (NAS) is an extremely safe system and the aviation industry has experienced a steady decrease in fatalities over the years. This can be attributed to both improved flight critical systems with redundant hardware and software protections, as well as an increased focus on active monitoring and response to real time and historically identified vulnerabilities by implementing more resilient procedures and protocols. The main approach for identifying vulnerabilities in operations leverages domain expertise using knowledge about how the system should behave within the expected tolerances to known safety margins. This approach works well when the system has a well-defined operating condition. However, the operations in the NAS can be highly complex with various nuances that render it difficult to clearly pre-define all known safety vulnerabilities. With the advancement of data science and machine learning techniques, the potential to automatically identify emerging vulnerabilities in the observed operations has become more practical in recent years. The state-of-the-art anomaly detection approaches in aerospace data usually rely on supervised or semi-supervised learning. However, in many real-world problems such as flight safety, creating labels for the data requires huge amount of effort and is largely impractical. To address this challenge, we developed a Convolutional Variational Auto-Encoder (CVAE), which is an unsupervised learning approach for anomaly detection in high-dimensional heterogeneous time-series data. We validate performance of CVAE compared to the state-of-the-art supervised learning approach as well as unsupervised clustering-based approach using KMeans++ and kernel-based approach using One-Class Support Vector Machine (OC-SVM) on Yahoo!'s benchmark time series anomaly detection data. Finally, we showcase performance of CVAE on a case study of identifying anomalies in the first 60 seconds of commercial flights' take-offs using Flight Operational Quality Assurance (FOQA) data.

Memarzadeh, Milad↗
NASA NTRS2021

Machine Learning Models to Predict Cognitive Impairment of Rodents Subjected to Space Radiation

This research uses machine-learned computational analyses to predict the cognitive performance impairment of rats induced by irradiation. The experimental data in the analyses is from a rodent model exposed to ≤ 15 cGy of individual Galactic Cosmic Radiation (GCR) ions: 4He, 16O, 28Si, 48Ti, or 56Fe, expected for a Lunar or Mars mission. This work investigates rats at a subject-based level and uses performance scores taken before irradiation to predict impairment in Attentional Set-shifting (ATSET) data post-irradiation. Here, the worst performing rats of the control group define the impairment thresholds based on population analyses via cumulative distribution functions, leading to the labeling of impairment for each subject. A significant finding is the exhibition of a dose-dependent increasing probability of impairment for 1 to 10 cGy of 28Si or 56Fe in the Simple Discrimination (SD) stage of the ATSET, and for 1 to 10 cGy of 56Fe in the Compound Discrimination (CD) stage. On a subject-based level, implementing Machine Learning (ML) classifiers such as the Gaussian Naïve Bayes, Support Vector Machine, and Artificial Neural Networks identifies rats that have a higher tendency for impairment after GCR exposure. The algorithms employ the experimental prescreenperformance scores as multidimensional input features to predict each rodent’s susceptibility to cognitive impairment due to space radiation exposure. The receiver operating characteristic and the precision-recall curves of the ML models show a better prediction of impairment when 56Feis the ion in question in both SD and CD stages. They, however, do not depict impairment due to 4Hein SD and 28Siin CD, suggesting no dose-dependent impairment response in these cases. One key finding of our study is that prescreen performance scores can be used to predict the ATSET performance impairments. This result is significant to crewed space missions as it supports the potential of predicting an astronaut’s impairment in a specific task before spaceflight through the implementation of appropriately trained ML tools. Future research can focus on constructing ML ensemble methods to integrate the findings from the methodologies implemented in this study for morerobust predictionsof cognitive decrements due to space radiation exposure.

space radiation↗
NASA NTRS1990

Superheavyweight missions SI versus DI: Ascent flight design options and recommendations

AFD has completed the trade study on Standard Insertion (SI) vs Direct Insertion (DI) for STS-50. RSOC Range Safety has developed acceptable DI targets from 130 n.mi. to 150 n.mi. and the corresponding performance assessment for these targets using STS-50 data has been completed. This mission has sufficient performance capability to perform this mission as a DI to 160 n.mi. A reduced OMS load corresponding to a DI mission is required for this option. The increase in altitude over the AFP baseline (SI to 145 n.mi.) is highly desirable for this mission. The orientation on orbit for the orbiter/USML-1 payload is such that orbital decay is maximized (maximum frontal cross-sectional area with vehicle normal to velocity vector). Increasing the operational altitude reduces the amount of vernier thruster firings necessary to maintain a constant gravity gradient. The results of this trade study can also be applied to other superheavyweight missions (EDO flights) and will allow for use of the DI technique for lower orbital altitudes, thereby eliminating the SI option for due east, low altitude missions. STSOC transmittal form no. 330-330-130, which documents the technical issues and assumptions used for this trade study effort in detail, should be referenced for further information. The main reason that a DI is desired for STS-50 and other superheavyweight flights (low altitude) is that ESMC range safety has expressed reservations about SI missions in general. The concern is that the current SI design underspeed exposes Africa and Madagascar to potential ET debris impact. In the past range safety has waived the requirement that these areas be protected in the event of an engine failure. With the advent of the pre-MECO OMS dump, the viability of DI and the high casualty expectations from the ACTA press to MECO hazard study, range safety has become more reluctant to approve SI flights. It is felt that to perform an SI mission there would have to be a large decrease in design underspeed to protect these landmasses, which would result in possible gaps between a late TAL and PTA. The assumed limit on a DI has been to altitudes greater than 160 n.mi. It was assumed that for altitudes less than 160 n.mi. the nominal ET impact envelope would overlap the Gilbert Islands.

Source record↗
DOE OSTI2024

HDBind: encoding of molecular structure with hyperdimensional binary representations

Traditional methods for identifying “hit” molecules from a large collection of potential drug-like candidates rely on biophysical theory to compute approximations to the Gibbs free energy of the binding interaction between the drug and its protein target. These approaches have a significant limitation in that they require exceptional computing capabilities for even relatively small collections of molecules. Increasingly large and complex state-of-the-art deep learning approaches have gained popularity with the promise to improve the productivity of drug design, notorious for its numerous failures. However, as deep learning models increase in their size and complexity, their acceleration at the hardware level becomes more challenging. Hyperdimensional Computing (HDC) has recently gained attention in the computer hardware community due to its algorithmic simplicity relative to deep learning approaches. The HDC learning paradigm, which represents data with high-dimension binary vectors, allows the use of low-precision binary vector arithmetic to create models of the data that can be learned without the need for the gradient-based optimization required in many conventional machine learning and deep learning methods. This algorithmic simplicity allows for acceleration in hardware that has been previously demonstrated in a range of application areas (computer vision, bioinformatics, mass spectrometery, remote sensing, edge devices, etc.). To the best of our knowledge, our work is the first to consider HDC for the task of fast and efficient screening of modern drug-like compound libraries. We also propose the first HDC graph-based encoding methods for molecular data, demonstrating consistent and substantial improvement over previous work. We compare our approaches to alternative approaches on the well-studied MoleculeNet dataset and the recently proposed LIT-PCBA dataset derived from high quality PubChem assays. We demonstrate our methods on multiple target hardware platforms, including Graphics Processing Units (GPUs) and Field Programmable Gate Arrays (FPGAs), showing at least an order of magnitude improvement in energy efficiency versus even our smallest neural network baseline model with a single hidden layer. Our work thus motivates further investigation into molecular representation learning to develop ultra-efficient pre-screening tools. We make our code publicly available at https://github.com/LLNL/hdbind.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2003

Beyond Solar-B: MTRAP, the Magnetic Transition Region Probe

The next generation of solar missions will reveal and measure fine-scale solar magnetic fields and their effects in the solar atmosphere at heights, small scales, sensitivities, and fields of view well beyond the reach of Solar-B. The necessity for, and potential of, such observations for understanding solar magnetic fields, their generation in and below the photosphere, and their control of the solar atmosphere and heliosphere, were the focus of a science definition workshop, 'High-Resolution Solar Magnetography from Space: Beyond Solar-B,' held in Huntsville Alabama in April 2001. Forty internationally prominent scientists active in solar research involving fine-scale solar magnetism participated in this Workshop and reached consensus that the key science objective to be pursued beyond Solar-B is a physical understanding of the fine-scale magnetic structure and activity in the magnetic transition region, defined as the region between the photosphere and corona where neither the plasma nor the magnetic field strongly dominates the other. The observational objective requires high cadence (less than 10s) vector magnetic field maps, and spatially resolved spectra from the IR, visible, vacuum UV, to the EUV at high resolution (less than 50km) over a large FOV (approximately 140,000 km). A polarimetric resolution of one part in ten thousand is required to measure transverse magnetic fields of less than 30G. The latest SEC Roadmap includes a mission identified as MTRAP to meet these requirements. Enabling technology development requirements include large, lightweight, reflecting optics, large format sensors (16K x 16K pixels) with high QE at 150 nm, and extendable spacecraft structures. The Science Organizing Committee of the Beyond Solar-B Workshop recommends that: (1) Science and Technology Definition Teams should be established in FY04 to finalize the science requirements and to define technology development efforts needed to ensure the practicality of MTRAP's observational goals; (2) The necessary technology development funding should be included in Code S budgets for FY06 and beyond to prepare MTRAP for a new start no later than the nominal end of the Solar-B mission, around 2010.

Davis, John M.↗