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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Identification and assignment of rotational spectra using artificial neural networks

A method of identifying molecular parameters may include receiving observed transition frequencies, generating transition frequency sets and a spectral parameter sets, training one or more artificial neural networks by analyzing the transition frequency sets and the spectral parameter sets, analyzing the observed transition frequencies using the one or more trained artificial neural networks to predict estimated spectral parameters, and identifying molecular parameters by analyzing the estimated spectral parameters. A molecular parameter identification system may include a rotational spectrometer, a user interface, and a spectrum analysis application that may retrieve observed transition frequencies, identify a Hamiltonian type by a neural network analyzing the observed transition frequencies, select a second trained artificial neural network based on the identified Hamiltonian type, analyze observed transition frequencies using the second artificial neural network to identify estimated spectral parameters, and identify molecular parameters.

Prozuments, Kirills↗
DOE OSTI2024

Predicting Drug Effects from High-dimensional Asymmetric Drug Data Sets using Graph Neural Networks: A Comprehensive Analysis of Multi-target Drug Effect Prediction

Graph neural networks (GNNs) have emerged as one of the most effective Machine learning (ML) techniques for drug effect prediction from drug molecular graphs. Despite having immense potential, GNN models lack performance when using data sets that contain high dimensional asymmetrically co-occurrent drug effects as targets with complex correlations between them. Training individual learning models for each drug effect and incorporating every prediction result for a wide spectrum of drug effects is beyond practicality. Such an implication provides a testbed to address this challenge as multi-target prediction problems, aiming to predict all drug effects at a time. We develop standard and hybrid graph neural networks (GNNs)to perform two separate tasks that are multi-regression for continuous values and multi-label classification for categorical values contained in our data sets. Since this step makes the target data even more sparse and introduces asymmetric label co-occurrence, the learning of multi-label classification models becomes difficult and heavily impacts the GNN's performance. To address these challenges, we propose a new data oversampling technique to improve multi-label classification performances on all the given imbalanced molecular graph data sets. Using the technique, we improve the data imbalance ratio of the drug effects better than before while protecting the data set's integrity. Finally, we evaluate multi-label classification performance using the best-performant hybrid GNN model on all the oversampled data sets obtained from the proposed oversampling technique. These results outperform those of other ML models including GNN models when they are trained on the original data sets or oversampled data sets using MLSMOTE (a well-known oversampling technique) in all evaluation metrics precision, recall, and F1 score by a significant margin.

Bose, Avishek [ORNL]↗
DOE OSTI2022

Data-driven design of novel halide perovskite alloys

The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. Here, in this work, we develop a framework powered by high-throughput computations and machine learning for the design and prediction of mixed cation halide perovskite alloys. In a chemical space of ABX 3 perovskites with a selected set of options for A, B, and X species, pseudo-cubic structures with B-site mixing are simulated using density functional theory (DFT) and several properties are computed, including stability, lattice constant, band gap, vacancy formation energy, refractive index, and optical absorption spectrum, using both semi-local and hybrid functionals. Neural networks (NN) are used to train predictive models for every property using tabulated elemental properties of A, B, and X site species as descriptors. Starting from a DFT dataset of 229 points, we use the trained NN models to predict the structural, energetic, electronic, and optical properties of an extensive dataset of 17955 compounds, and perform high-throughput screening in terms of stability, band gap, and defect tolerance, to obtain 392 promising compounds that are ranked as potential absorbers according to their photovoltaic figure of merit. Compositional trends in the screened set of attractive mixed cation halide perovskites are revealed and additional computations are performed on selected compounds. The data-driven design framework developed here is promising for designing novel mixed compositions and can be extended to a wider perovskite chemical space in terms of A, B, and X species, different kinds of mixing at the A, B, or X sites, non-cubic phases, and other properties of interest.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Invariant Features for Accurate Predictions of Quantum Chemical UV-vis Spectra of Organic Molecules

Including invariance of global properties of a phys-ical system as an intrinsic feature in graph neural networks (GNNs) enhances the model's robustness and generalizability and reduces the amount of training data required to obtain a desired accuracy for predictions of these properties. Existing open source GNN libraries construct invariant features only for specific GNN architectures. This precludes the generalization of invariant features to arbitrary message passing neural network (MPNN) layers which, in turn, precludes the use of these libraries for new, user-specified predictive tasks. To address this limitation, we implement invariant MPNNs into the flexible and scalable HydraGNN architecture. HydraGNN enables a seamless switch between various MPNNs in a unified layer sequence and allows for a fair comparison between the predictive performance of different MPNNs. We trained this enhanced HydraGNN archi-tecture on the ultraviolet-visible (UV-vis) spectrum of GDB-9 molecules, a feature that describes the molecule's electronic exci-tation modes, computed with time-dependent density functional tight binding (TD-DFTB) and available open source through the GDB-9-Ex dataset. We assess the robustness (i.e., accuracy and generalizability) of the predictions obtained using different invariant MPNNs with respect to different values of the full width at half maximum (FWHM) for the Gaussian smearing of the theoretical peaks. Our numerical results show that incorporating invariance in the HydraGNN architecture significantly enhances both accuracy and generalizability in predicting UV-vis spectra of organic molecules.

Baker, Justin↗
DOE OSTI2025

Vehicle Automation Benefits and Challenges for Passenger Transport System Beyond Automated Driving

The National Renewable Energy Laboratory has been researching the implementation of fully automated passenger transport systems to be operated within dense urban settings, referred to as Automated Mobility Districts, based on roadway vehicle automation as opposed to track or train-based automation. This research, now in its third phase, is presently addressing the full spectrum of benefits and challenges of full automation of passenger transport systems with respect to fleet electrification and the associated multimodal, large fleet operational management, benefits beyond simply automating the driving tasks. The focal points summarized in the paper and presentation address the benefit-analysis of fleet automation to address added complexities imposed on the multi-fleet operational management when there is a simultaneous implementation of an on-demand service mode that connects with and optimizes the effectiveness of legacy transit systems and new sub-regional autonomous vehicle fleets, with specific emphasis on enhanced ability to better meet peak ridership demand. The research also begins to address challenges in operations arising from lack of personnel present to handle unexpected customer and system needs. Combined, this research articulates vehicle automation benefits and challenges beyond simply automating the driving tasks, addressing additional operational benefits automation provides to address the added complexities imposed by electrification and on-demand modes of operation.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1977

Optimal design and evaluation criteria for acoustic emission pulse signature analysis

Successful pulse recording and evaluation is strongly dependent on the instrumentation system selected and the method of analyzing the pulse signature. The paper studies system design, signal analysis techniques, and interdependences with a view toward defining optimal approaches to pulse signal analysis. For this purpose, the instrumentation system is modeled, and analytical pulses, representative of the types of acoustic emissions to be distinguished are passed through the system. Particular attention is given to comparing frequency spectrum analysis and deconvolution referred to as time domain reconstruction of the pulse or pulse train. The possibility of optimal transducer-filter system parameters is investigated. Deconvolution of a pulse is shown to be a superior approach for transient pulse analysis. Reshaping of a transducer output back to the original input pulse is possible and gives an accurate representation of the generating pulse in the time domain. Any definable transducer and filter system can be used for measurement of pulses by means of the deconvolution method. Selection of design variables for general usage is discussed.

Houghton, J. R.↗
NASA NTRS1983

SETI Pulse Detection Algorithm: Analysis of False-alarm Rates

Some earlier work by the Search for Extraterrestrial Intelligence (SETI) Science Working Group (SWG) on the derivation of spectrum analyzer thresholds for a pulse detection algorithm based on an analysis of false alarm rates is extended. The algorithm previously analyzed was intended to detect a finite sequence of i periodically spaced pulses that did not necessarily occupy the entire observation interval. This algorithm would recognize the presence of such a signal only if all i-received pulse powers exceeded a threshold T(i): these thresholds were selected to achieve a desired false alarm rate, independent of i. To simplify the analysis, it was assumed that the pulses were synchronous with the spectrum sample times. This analysis extends the earlier effort to include infinite and/or asynchronous pulse trains. Furthermore, to decrease the possibility of missing an extraterrestrial intelligence signal, the algorithm was modified to detect a pulse train even if some of the received pulse powers fall below the threshold. The analysis employs geometrical arguments that make it conceptually easy to incorporate boundary conditions imposed on the derivation of the false alarm rates. While the exact results can be somewhat complex, simple closed form approximations are derived that produce a negligible loss of accuracy.

Levitt, B. K.↗
NASA NTRS1992

Classification Of Land Cover From Airborne MSS Data

Method for processing images of rural uplands produced by airborne multispectral scanner (MSS), semiautomatically classifies types of land cover, and involves selection of wavelength bands, radiometric calibration, correction for effects of scan angle and atmosphere, training, and assessment of accuracy. Basic version involves classification of each picture element according to spectrum. Augmented with five refinements to increase accuracy: per-field sampling; low-pass filtering; image texture; prior probabilities; and imagery from two dates.

Curran, Paul J.↗
NASA NTRS2018

Maintaining Human Health for Humans-Mars

The Human Health Research Program states that Radiation is the most challenging hazard to human spaceflight beyond LEO. The International Space Station provides an analog for evaluating techniques for dealing with Altered Gravity, the Radiation Environment of the ISS is only about 45% of the deep space values where radiation due to Galactic Cosmic Rays (GCR) dominate the spectrum. The Moon and cis-lunar space are being considered as a Mars Analog training ground for preparing crews for human mission to Mars. Spending more than 200 days in deep space is considered unsafe based on our current proxy for lifetime radiation dose. The paper outlines a way forward for spending days training near the Moon and for completing roundtrip missions to Mars while remaining below the current proxy. In the first case, a GCR overcoat shields crews from radiation during cis-lunar activities before making fast transits without in-space GCR overcoats to and from Mars. This case requires continued maturation of low TRL propulsion and power technologies currently around 4 to 5 while depending on repeatable reductions in launch costs by a factor of 6 expected of current reusable rockets. The second case requires no new technology development except for the expectation that the next near-term generation of reusable rockets will reduce launch costs by a factor of around 14. Five trajectories and GCR overcoat sizes for all mission legs are presented herein to illustrate the opportunities to maintain human health for Humans-Mars missions.

Robert W Moses↗
DOE OSTI2025

Emulating the Lyman-Alpha forest 1D power spectrum from cosmological simulations: new models and constraints from the eBOSS measurement

We present the Lyssa suite of high-resolution cosmological simulations of the Lyman-α forest designed for cosmological analyses. These 18 simulations have been run using the Nyx code with 40963 hydrodynamical cells in a 120 Mpc (∼ 81 Mpc/h) comoving box and individually provide sub-percent level convergence of the Lyman-α forest 1d flux power spectrum. We build a Gaussian process emulator for the Lyssa simulations in the lym1d likelihood framework to interpolate the power spectrum at arbitrary parameter values. We validate this emulator based on leave-one-out tests and based on the parameter constraints for simulations outside of the training set. We also perform comparisons with a previous emulator, showing a percent level accuracy and a good recovery of the expected cosmological parameters. Using this emulator we derive constraints on the linear matter power spectrum amplitude and slope parameters A Lyα and n Lyα . While the best-fit Planck ΛCDM model has A Lyα = 8.79 and n Lyα = -2.363, from DR14 eBOSS data we find that A Lyα < 7.6 (95% CI) and n Lyα = -2.369 ± 0.008. The low value of A Lyα , in tension with Planck, is driven by the correlation of this parameter with the mean transmission of the Lyman-α forest. This tension disappears when imposing a well-motivated external prior on this mean transmission, in which case we find A Lyα = 9.8 ± 1.1 in accordance with Planck.

Walther, Michael↗
NASA NTRSDate not supplied

Spectral Gap Filling Method Using the Spectral Information from CLARREO-Pathfinder Measured Earth-Reflected Solar Spectra to Support CPF-CERES Intercalibration

The high-accuracy Earth-reflected solar spectral radiances from CLARREO Pathfinder (CPF) will serve as in-orbit benchmark measurements for intercalibrating other satellite imagers. The CPF team is developing a state-of-the-art intercalibration method to calibrate the shortwave channel (300-5000 nm) of the CERES instrument against the CPF reference with an uncertainty of 0.3%. Because the CPF instrument only covers spectral range from 350 nm to 2300 nm, the team has developed a spectral extension method to fill in the gaps between the spectral domains of CPF and the CERES shortwave channel. The method solely relies on using the hyperspectral information from the CPF wavelengths to predict the radiances below 350 nm and above 2300 nm. To quantify the relationship between the CPF spectrum and the non-overlapping portions of the spectrum between CPF and CERES, the team has simulated a large ensemble of spectra that cover the spectral range for both CPF and CERES. A hyperspectral bidirectional reflectance model for land surface based on thousands of measured land surface reflectance has been developed. This land surface model as well as the Cox-Munk model for ocean surface are used in the spectral gap filling. Various water/ice clouds, aerosols, atmosphere profiles and surfaces were used to simulate Earth-reflected radiances from 200 nm to 15 um under different solar and sensor geometries. The targeted uncertainty for the CPF-extended broadband CERES radiances is less than 0.1%. The previously derived training spectra were updated to replace the Kurucz solar irradiance model with the TSIS-1 Hybrid Solar Reference Spectrum. The influence of the scalar assumption in radiative transfer model equations on the uncertainty in estimating the broadband radiances was also investigated.

Hyperspectral↗
DOE OSTI2024

Prediction of the Cu oxidation state from EELS and XAS spectra using supervised machine learning

Abstract Electron energy loss spectroscopy (EELS) and X-ray absorption spectroscopy (XAS) provide detailed information about bonding, distributions and locations of atoms, and their coordination numbers and oxidation states. However, analysis of XAS/EELS data often relies on matching an unknown experimental sample to a series of simulated or experimental standard samples. This limits analysis throughput and the ability to extract quantitative information from a sample. In this work, we have trained a random forest model capable of predicting the oxidation state of copper based on its L-edge spectrum. Our model attains an R 2 score of 0.85 and a root mean square error of 0.24 on simulated data. It has also successfully predicted experimental L-edge EELS spectra taken in this work and XAS spectra extracted from the literature. We further demonstrate the utility of this model by predicting simulated and experimental spectra of mixed valence samples generated by this work. This model can be integrated into a real-time EELS/XAS analysis pipeline on mixtures of copper-containing materials of unknown composition and oxidation state. By expanding the training data, this methodology can be extended to data-driven spectral analysis of a broad range of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Neutron scattering and neural-network quantum molecular dynamics investigation of the vibrations of ammonia along the solid-to-liquid transition

Abstract Vibrational spectroscopy allows us to understand complex physical and chemical interactions of molecular crystals and liquids such as ammonia, which has recently emerged as a strong hydrogen fuel candidate to support a sustainable society. We report inelastic neutron scattering measurement of vibrational properties of ammonia along the solid-to-liquid phase transition with high enough resolution for direct comparisons to ab-initio simulations. Theoretical analysis reveals the essential role of nuclear quantum effects (NQEs) for correctly describing the intermolecular spectrum as well as high energy intramolecular N-H stretching modes. This is achieved by training neural network models using ab-initio path-integral molecular dynamics (PIMD) simulations, thereby encompassing large spatiotemporal trajectories required to resolve low energy dynamics while retaining NQEs. Our results not only establish the role of NQEs in ammonia but also provide general computational frameworks to study complex molecular systems with NQEs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Effect of signal jitter on the spectrum of rotor impulsive noise

The effect of randomness or jitter of the acoustic waveform on the spectrum of rotor impulsive noise is studied because of its importance for data interpretation. An acoustic waveform train is modelled representing rotor impulsive noise. The amplitude, shape, and period between occurrences of individual pulses are allowed to be randomized assuming normal probability distributions. Results, in terms of the standard deviations of the variable quantities, are given for the autospectrum as well as special processed spectra designed to separate harmonic and broadband rotor noise components. Consideration is given to the effect of accuracy in triggering or keying to a rotor one per revolution signal. An example is given showing the resultant spectral smearing at the high frequencies due to the pulse signal period variability.

Brooks, Thomas F.↗
NASA NTRS1988

Effect of signal jitter on the spectrum of rotor impulsive noise

The effect of randomness or jitter of the acoustic waveform on the spectrum of rotor impulsive noise is studied because of its importance for data interpretation. An acoustic waveform train is modeled representing rotor impulsive noise. The amplitude, shape, and period between occurrences of individual pulses are allowed to be randomized assuming normal probability distributions. Results, in terms of the standard deviations of the variable quantities, are given for the autospectrum as well as special processed spectra designed to separate harmonic and broadband rotor noise components. Consideration is given to the effect of accuracy in triggering or keying to a rotor one per revolution signal. An example is given showing the resultant spectral smearing at the high frequencies due to the pulse signal period variability.

Brooks, Thomas F.↗
DOE OSTI2026

Cosmological analysis of the DESI DR1 Lyα 1D power spectrum

We present the cosmological analysis of the one-dimensional Lyman-α flux power spectrum from the first data release of the Dark Energy Spectroscopic Instrument (DESI). We capture the dependence of the signal on cosmology and intergalactic medium physics using an emulator trained on a cosmological suite of hydrodynamical simulations, and we correct its predictions for the impact of astrophysical contaminants and systematics, many of these not considered in previous analyses. We employ this framework to constrain the amplitude and logarithmic slope of the linear matter power spectrum at k ★ = 0.009 km -1 s and redshift z = 3, obtaining Δ 2 ★ = 0.379 ± 0.032 and n ★ = -2.309 ± 0.019 https://github.com/igmhub/cobaya_lya_p1d. The robustness of these constraints is validated through the analysis of mocks and a large number of alternative data analysis variations, with cosmological parameters kept blinded throughout the validation process. We then combine our results with constraints from DESI BAO and temperature, polarization, and lensing measurements from Planck, ACT, and SPT-3G to set constraints on ΛCDM extensions. While our measurements do not significantly tighten the limits on the sum of neutrino masses from the combination of these probes, they sharpen the constraints on the effective number of relativistic species, N eff = 3.02 ± 0.10, the running of the spectral index, α s = 0.0014 ± 0.0041, and the running of the running, β s = -0.0006 ± 0.0048, by a factor of 1.18, 1.27, and 1.90, respectively. We conclude by outlining the improvements needed to fully reach the level of confidence implied by these uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

A Review of the Lawrence Livermore Nuclear Accident Dosimeter 1980s-present

A Nuclear Accident Dosimetry program is a federal requirement for all facilities that have the potential to have a criticality accident. Personnel Nuclear Accident Dosimeter (PNAD) theory and analytical procedures are driven by various scientific needs and interacting regulations. A brief history of the status of USA Department of Energy (DOE) nuclear accident dosimetry regulations, recommendations, and performance testing criteria are given. Then, the history of the Lawrence Livermore National Laboratory (LLNL) PNAD is explored, including changes in the physical dosimeter and adjustments of the analysis method through the last four decades. Finally, the performance of LLNL’s PNAD at criticality accident intercomparison training exercises since 2009 is explored. In general, reported neutron doses have been within or close to DOE-STD-1098 performance criteria while reported gamma doses have been outside of DOE-STD-1098 performance criteria. Reported total absorbed doses have varied in meeting ANSI/HPS N13.3 and ANSI/HPS N13.3 (R2019) performance criteria. Dosimetry staff retirement and turnover have left historical knowledge gaps, yet provided opportunities within the NAD program at LLNL. This review paper serves as an overview of the history and status of the NAD program. Brief technical, procedural and programmatic recommendations to improve LLNL’s NAD program are given. Technical recommendations include investigating orientation factors through modeling or empirical experimentation, investigating gamma dosimetry methods for high-dose scenarios, and exploring other dosimetric methods for simpler, quicker NAD analysis. Procedural recommendations include better documentation of conversion factor (activity-to-fluence and fluence-to-dose) derivations and spectrum uses, and updated analysis spreadsheets or simple Graphic User Interfaces for dose calculations. In conclusion, programmatic recommendations include formalized training for NAD analysts, and having multiple SMEs trained on the NAD program.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Surrogate Model for Distribution Networks Influenced by Weather

Here, we propose a method for generating reduced representations of time series and for constructing low dimensional surrogate models for time dependent calculations of power and voltage in distribution networks. We employ Fourier polynomials. The surrogate model strategy is aimed at reducing the computational cost of time dependent simulations, albeit, at the expense of fidelity. The reduced representation is achieved by identifying a small and most consequential subset of degrees of freedom. In power and voltage distribution networks dynamics that are heavily influenced by strong cyclic weather events, e.g., the hourly, diurnal and seasonal cycles, the weather/climate time series spectrum exposes these most energetic components. Once the degrees of freedom are identified their amplitudes are optimized using training data. The key challenge in using spectral methods in power network surrogates is addressing the computation of quotients. For this we propose a numerically-stable deconvolution strategy.

Weather events↗