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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Multi-head attention-based U-Nets for predicting protein domain boundaries using 1D sequence features and 2D distance maps

Abstract The information about the domain architecture of proteins is useful for studying protein structure and function. However, accurate prediction of protein domain boundaries (i.e., sequence regions separating two domains) from sequence remains a significant challenge. In this work, we develop a deep learning method based on multi-head U-Nets (called DistDom) to predict protein domain boundaries utilizing 1D sequence features and predicted 2D inter-residue distance map as input. The 1D features contain the evolutionary and physicochemical information of protein sequences, whereas the 2D distance map includes the structural information of proteins that was rarely used in domain boundary prediction before. The 1D and 2D features are processed by the 1D and 2D U-Nets respectively to generate hidden features. The hidden features are then used by the multi-head attention to predict the probability of each residue of a protein being in a domain boundary, leveraging both local and global information in the features. The residue-level domain boundary predictions can be used to classify proteins as single-domain or multi-domain proteins. It classifies the CASP14 single-domain and multi-domain targets at the accuracy of 75.9%, 13.28% more accurate than the state-of-the-art method. Tested on the CASP14 multi-domain protein targets with expert annotated domain boundaries, the average per-target F1 measure score of the domain boundary prediction by DistDom is 0.263, 29.56% higher than the state-of-the-art method.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

A Highly Ordered Nitroxide Side Chain for Distance Mapping and Monitoring Slow Structural Fluctuations in Proteins

Abstract Site-directed spin labeling electron paramagnetic resonance (SDSL-EPR) is an established tool for exploring protein structure and dynamics. Although nitroxide side chains attached to a single cysteine via a disulfide linkage are commonly employed in SDSL-EPR, their internal flexibility complicates applications to monitor slow internal motions in proteins and to structure determination by distance mapping. Moreover, the labile disulfide linkage prohibits the use of reducing agents often needed for protein stability. To enable the application of SDSL-EPR to the measurement of slow internal dynamics, new spin labels with hindered internal motion are desired. Here, we introduce a highly ordered nitroxide side chain, designated R9, attached at a single cysteine residue via a non-reducible thioether linkage. The reaction to introduce R9 is highly selective for solvent-exposed cysteine residues. Structures of R9 at two helical sites in T4 Lysozyme were determined by X-ray crystallography and the mobility in helical sequences was characterized by EPR spectral lineshape analysis, Saturation Transfer EPR, and Saturation Recovery EPR. In addition, interspin distance measurements between pairs of R9 residues are reported. Collectively, all data indicate that R9 will be useful for monitoring slow internal structural fluctuations, and applications to distance mapping via dipolar spectroscopy and relaxation enhancement methods are anticipated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Prediction of inter-chain distance maps of protein complexes with 2D attention-based deep neural networks

Residue-residue distance information is useful for predicting tertiary structures of protein monomers or quaternary structures of protein complexes. Many deep learning methods have been developed to predict intra-chain residue-residue distances of monomers accurately, but few methods can accurately predict inter-chain residue-residue distances of complexes. We develop a deep learning method CDPred (i.e., Complex Distance Prediction) based on the 2D attention-powered residual network to address the gap. Tested on two homodimer datasets, CDPred achieves the precision of 60.94% and 42.93% for top L/5 inter-chain contact predictions (L: length of the monomer in homodimer), respectively, substantially higher than DeepHomo’s 37.40% and 23.08% and GLINTER’s 48.09% and 36.74%. Tested on the two heterodimer datasets, the top Ls/5 inter-chain contact prediction precision (Ls: length of the shorter monomer in heterodimer) of CDPred is 47.59% and 22.87% respectively, surpassing GLINTER’s 23.24% and 13.49%. Moreover, the prediction of CDPred is complementary with that of AlphaFold2-multimer.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2016

Going the Distance: Mapping Host Galaxies of LIGO and VIRGO Sources in Three Dimensions using Local Cosmography and Targeted Follow-Up

The Advanced Laser Interferometer Gravitational-wave Observatory (LIGO) discovered gravitational waves (GWs) from a binary black hole merger in 2015 September and may soon observe signals from neutron star mergers. There is considerable interest in searching for their faint and rapidly fading electromagnetic (EM) counterparts, though GW position uncertainties are as coarse as hundreds of square degrees. Because LIGO's sensitivity to binary neutron stars is limited to the local universe, the area on the sky that must be searched could be reduced by weighting positions by mass, luminosity, or star formation in nearby galaxies. Since GW observations provide information about luminosity distance, combining the reconstructed volume with positions and redshifts of galaxies could reduce the area even more dramatically. A key missing ingredient has been a rapid GW parameter estimation algorithm that reconstructs the full distribution of sky location and distance. We demonstrate the first such algorithm, which takes under a minute, fast enough to enable immediate EM follow-up. By combining the three-dimensional posterior with a galaxy catalog, we can reduce the number of galaxies that could conceivably host the event by a factor of 1.4, the total exposure time for the Swift X-ray Telescope by a factor of 2, the total exposure time for a synoptic optical survey by a factor of 2, and the total exposure time for a narrow-field optical telescope by a factor of 3. This encourages us to suggest a new role for small field of view optical instruments in performing targeted searches of the most massive galaxies within the reconstructed volumes.

catalogs – galaxies: distances and redshifts –↗
DOE OSTI2022

DISTEMA: distance map-based estimation of single protein model accuracy with attentive 2D convolutional neural network

Abstract Background Estimation of the accuracy (quality) of protein structural models is important for both prediction and use of protein structural models. Deep learning methods have been used to integrate protein structure features to predict the quality of protein models. Inter-residue distances are key information for predicting protein’s tertiary structures and therefore have good potentials to predict the quality of protein structural models. However, few methods have been developed to fully take advantage of predicted inter-residue distance maps to estimate the accuracy of a single protein structural model. Result We developed an attentive 2D convolutional neural network (CNN) with channel-wise attention to take only a raw difference map between the inter-residue distance map calculated from a single protein model and the distance map predicted from the protein sequence as input to predict the quality of the model. The network comprises multiple convolutional layers, batch normalization layers, dense layers, and Squeeze-and-Excitation blocks with attention to automatically extract features relevant to protein model quality from the raw input without using any expert-curated features. We evaluated DISTEMA’s capability of selecting the best models for CASP13 targets in terms of ranking loss of GDT-TS score. The ranking loss of DISTEMA is 0.079, lower than several state-of-the-art single-model quality assessment methods. Conclusion This work demonstrates that using raw inter-residue distance information with deep learning can predict the quality of protein structural models reasonably well. DISTEMA is freely at https://github.com/jianlin-cheng/DISTEMA

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

DeepDist: real-value inter-residue distance prediction with deep residual convolutional network

Abstract Background Driven by deep learning, inter-residue contact/distance prediction has been significantly improved and substantially enhanced ab initio protein structure prediction. Currently, most of the distance prediction methods classify inter-residue distances into multiple distance intervals instead of directly predicting real-value distances. The output of the former has to be converted into real-value distances to be used in tertiary structure prediction. Results To explore the potentials of predicting real-value inter-residue distances, we develop a multi-task deep learning distance predictor (DeepDist) based on new residual convolutional network architectures to simultaneously predict real-value inter-residue distances and classify them into multiple distance intervals. Tested on 43 CASP13 hard domains, DeepDist achieves comparable performance in real-value distance prediction and multi-class distance prediction. The average mean square error (MSE) of DeepDist’s real-value distance prediction is 0.896 Å 2 when filtering out the predicted distance ≥ 16 Å, which is lower than 1.003 Å 2 of DeepDist’s multi-class distance prediction. When distance predictions are converted into contact predictions at 8 Å threshold (the standard threshold in the field), the precision of top L/5 and L/2 contact predictions of DeepDist’s multi-class distance prediction is 79.3% and 66.1%, respectively, higher than 78.6% and 64.5% of its real-value distance prediction and the best results in the CASP13 experiment. Conclusions DeepDist can predict inter-residue distances well and improve binary contact prediction over the existing state-of-the-art methods. Moreover, the predicted real-value distances can be directly used to reconstruct protein tertiary structures better than multi-class distance predictions due to the lower MSE. Finally, we demonstrate that predicting the real-value distance map and multi-class distance map at the same time performs better than predicting real-value distances alone.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Improving deep learning-based protein distance prediction in CASP14

Abstract Motivation Accurate prediction of residue–residue distances is important for protein structure prediction. We developed several protein distance predictors based on a deep learning distance prediction method and blindly tested them in the 14th Critical Assessment of Protein Structure Prediction (CASP14). The prediction method uses deep residual neural networks with the channel-wise attention mechanism to classify the distance between every two residues into multiple distance intervals. The input features for the deep learning method include co-evolutionary features as well as other sequence-based features derived from multiple sequence alignments (MSAs). Three alignment methods are used with multiple protein sequence/profile databases to generate MSAs for input feature generation. Based on different configurations and training strategies of the deep learning method, five MULTICOM distance predictors were created to participate in the CASP14 experiment. Results Benchmarked on 37 hard CASP14 domains, the best performing MULTICOM predictor is ranked 5th out of 30 automated CASP14 distance prediction servers in terms of precision of top L/5 long-range contact predictions [i.e. classifying distances between two residues into two categories: in contact (<8 Angstrom) and not in contact otherwise] and performs better than the best CASP13 distance prediction method. The best performing MULTICOM predictor is also ranked 6th among automated server predictors in classifying inter-residue distances into 10 distance intervals defined by CASP14 according to the precision of distance classification. The results show that the quality and depth of MSAs depend on alignment methods and sequence databases and have a significant impact on the accuracy of distance prediction. Using larger training datasets and multiple complementary features improves prediction accuracy. However, the number of effective sequences in MSAs is only a weak indicator of the quality of MSAs and the accuracy of predicted distance maps. In contrast, there is a strong correlation between the accuracy of contact/distance predictions and the average probability of the predicted contacts, which can therefore be more effectively used to estimate the confidence of distance predictions and select predicted distance maps. Availability and implementation The software package, source code and data of DeepDist2 are freely available at https://github.com/multicom-toolbox/deepdist and https://zenodo.org/record/4712084#.YIIM13VKhQM. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2001

Seismic Study of the Dynamics of the Solar Subsurface from SoHO Observations

In collaboration with Dr. Baudin, we have developed and refined the new observational methodology for local helioseismology known as time-distance analysis. Global helioseismology study the solar oscillations as a superposition of resonant modes, whose properties (mode frequencies) reflect the global structure of the sun (sound speed stratification, rotation rate, etc). In contrast, local helioseismology look at the solar oscillations as wave packets whose propagation will be affected by perturbations of the media sampled. These local perturbations (sound speed or velocity flows) will modify the propagation time, that in turn can be used as a diagnostic tool for a given region. From a data reduction perspective, the processing of solar dopplergrams that result in time-distance maps, i.e. propagation times as a function of distance between bounces at the surface, is radically different from the methodology used for global mode analysis. We have, in a first step, further develop the programs needed to carry out such analysis. We have then applied them to NMI data set, and explore the trade-off between various averaging and filtering approaches - steps required to improve the signal-to-noise ratio of correlation maps - and the resulting stability and precision of the fitted propagation times. While excessive averaging (whether over space, propagation distance, or time) will reduce the diagnostic potential of the method, insufficient averaging lead to unstable fits, or uncertainties so large as to hide the information we seek. In a second phase, we have developed the analysis methodology required to infer local properties from perturbation in time propagation. Namely, we have developed time-distance inversion techniques, with an emphasis on inferences of velocity flows from time anomalies. Note also that during the period covered by this grant, all the investigators on this proposal (i.e., Drs. Baudin, Eff-Darwich, Korzennik, and Noyes) took part in the organization of the SOHO 6 /GONG 99 Workshop: Structure and Dynamics of the Interior of the Sun and Sunlike Stars, held on June 1-4 1999 at the Boston Park Plaza Hotel in Boston, Massachusetts, USA. it was very well attended by more than 160 participants from 26 countries from all over the world. The proceedings were published in two volumes as ESA SP-418, with Sessions I-III in Volume 1, and Sessions IV-VI in Volume 2 (1,000 pages in total). The complete contents are also included in digital form on a CD-ROM included with Volume 1. This CD-ROM also contains additional multi-media material that complements some of the contributions.

Korzennik, Sylvain G.↗
DOE OSTI2023

Integrating fine root diameter and watershed mapping to characterize rhizosphere hydrology

Root morphology and soil hydraulic characteristics were integrated using watershed distance mapping to show water distribution and uptake across the plant-soil interface. Poplar (Populus deltoides, P. trichocarpa), maize (Zea mays), juniper (Juniperus virginiana), grape (Vitis rotundifolia) and maple (Acer saccharum) seedlings were grown in sand, after which root diameter and soil water dynamics were assessed via sequential neutron radiography. Three local soil regions (root-soil interface or edge, rhizosphere, bulk soil) were classified based on both radial distance from the root surface and diameter of the nearest root, from which changes in water content and distribution were characterized using digital image processing. Water content dynamics across the rhizosphere showed two different species-independent processes: a consistently elevated water content at the root-soil edge interface which increased with root diameter, and hysteresis as the rhizosphere transitioned to bulk soil (~0.5 cm from the root), independent of root diameter. Water uptake per unit root surface area declined exponentially with root diameter, independent of species. Results highlight the species-independent hydrologic characteristics of the rhizosphere and the potential for evaluating them in a local spatially connected soil context. Avenues for improved integration of soil and root characteristics are discussed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Warped and Hooked: Mapping the Magellanic Clouds in Three Dimensions Using Red Clump Stars

The Large Magellanic Cloud (LMC) and Small Magellanic Cloud (SMC) are the Milky Way’s nearest interacting galaxy pair, offering a unique laboratory for studying tidal effects on galactic disks. Despite extensive survey efforts, the 3D geometry of the Magellanic Clouds, particularly the putative warp of the LMC, remains poorly constrained due to incompleteness in their crowded centers and the low stellar density of their peripheries, which demand wide-field coverage. Using red clump (RC) stars as standard candles, corrected for age- and metallicity-dependent population effects with empirically calibrated color–magnitude relations and spatially resolved star formation histories, we construct the most detailed distance map of the Magellanic system to date. Based on ∼2.3 million RC stars from Gaia Data Release 3 combined with modern reddening maps, we measure median heliocentric distances of 50.62 ± 2.32 kpc for the LMC (to ∼23°) and 60.75 ± 2.85 kpc for the SMC (to ∼12°). The maps reveal substructures including the LMC Northern Arm, southern hooks, the Magellanic Bridge, and SMC peripheral overdensities, with refreshed distance estimates. Fitting the LMC disk within 7° yields a global inclination of $i=25\mathop{.}\limits^{^\circ }32\pm 0\mathop{.}\limits^{^\circ }10$ and a line-of-nodes position angle of $\theta = 142\mathop{.}\limits^{^\circ }34\pm 0\mathop{.}\limits^{^\circ }21$. Most strikingly, we find the LMC periphery is warped azimuthally into a U-shaped structure reaching a vertical amplitude of ∼7 kpc at a radius of ∼15 kpc. In future work, we will perform detailed comparisons with live N-body simulations to assess possible formation scenarios for the LMC warp.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2012

VESGEN Software for Mapping and Quantification of Vascular Regulators

VESsel GENeration (VESGEN) Analysis is an automated software that maps and quantifies effects of vascular regulators on vascular morphology by analyzing important vessel parameters. Quantification parameters include vessel diameter, length, branch points, density, and fractal dimension. For vascular trees, measurements are reported as dependent functions of vessel branching generation. VESGEN maps and quantifies vascular morphological events according to fractal-based vascular branching generation. It also relies on careful imaging of branching and networked vascular form. It was developed as a plug-in for ImageJ (National Institutes of Health, USA). VESGEN uses image-processing concepts of 8-neighbor pixel connectivity, skeleton, and distance map to analyze 2D, black-and-white (binary) images of vascular trees, networks, and tree-network composites. VESGEN maps typically 5 to 12 (or more) generations of vascular branching, starting from a single parent vessel. These generations are tracked and measured for critical vascular parameters that include vessel diameter, length, density and number, and tortuosity per branching generation. The effects of vascular therapeutics and regulators on vascular morphology and branching tested in human clinical or laboratory animal experimental studies are quantified by comparing vascular parameters with control groups. VESGEN provides a user interface to both guide and allow control over the users vascular analysis process. An option is provided to select a morphological tissue type of vascular trees, network or tree-network composites, which determines the general collections of algorithms, intermediate images, and output images and measurements that will be produced.

Parsons-Wingerter, Patricia A.↗
DOE OSTI2023

Protein model quality assessment using rotation–equivariant transformations on point clouds

Machine learning research concerning protein structure has seen a surge in popularity over the last years with promising advances for basic science and drug discovery. Working with macromolecular structure in a machine learning context requires an adequate numerical representation, and researchers have extensively studied representations such as graphs, discretized 3D grids, and distance maps. As part of CASP14, we explored a new and conceptually simple representation in a blind experiment: atoms as points in 3D, each with associated features. These features—initially just the basic element type of each atom—are updated through a series of neural network layers featuring rotation-equivariant convolutions. Starting from all atoms, we further aggregate information at the level of alpha carbons before making a prediction at the level of the entire protein structure. We find that this approach yields competitive results in protein model quality assessment despite its simplicity and despite the fact that it incorporates minimal prior information and is trained on relatively little data. As a result, its performance and generality are particularly noteworthy in an era where highly complex, customized machine learning methods such as AlphaFold 2 have come to dominate protein structure prediction.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Application of a deep learning semantic segmentation model to helium bubbles and voids in nuclear materials

Imaging nanoscale radiation-induced defects using the transmission electron microscope (TEM) is a key factor in the successful implementation of materials for nuclear energy structural applications. Analyzing each defect in a TEM micrograph is currently a manual task. To identify the defects in a single image can take anywhere from 15 min to an hour and a project can require the analysis of anywhere from tens to ≥ 100 images. Here, we use artificial intelligence (AI) models to automate this task. For simplification, we evaluated images with only a single type of defect; helium bubbles. Additionally, we performed semantic segmentation of these helium bubble defects in electron microscopy images of irradiated FeCrAl alloys using a deep learning DefectSegNet model. This model, which was previously used to classify crystal defects, is inspired by the classic DenseNet and U-Net image segmentation models. It claims high spatial resolution, but has poor performance at object boundaries. Our paper improves the DefectSegNet model’s application by adding two new features. First, the DefectSegNet model is applied not only to perform calculation pixel-wise but also object (or feature) wise. Because object-wise metrics are directly relevant to our final goal of detecting bubbles, whereas pixel-wise classification is only an intermediate step, it is an important part of our study. Second, a distance map loss (DML) function has been added to increase its performance at object boundaries. It is crucial to accurately represent defects boundaries, especially bubbles, in order to track the bubble-induced swelling caused by irradiation. The boundary-focused DML function is also compared to other loss functions like Cross-entropy, Weighted Binary Cross Entropy (WBCE), Dice and Intersection over Union (IOU). Finally, by incorporating new features, we found a marked improvement on segmentation quality and better shape preservation at the boundaries and areas of the bubbles.

42 ENGINEERING↗
DOE OSTI2021

QuantImPy: Minkowski functionals and functions with Python

The Minkowski functionals and functions are a family of morphological measures and can be used to describe both the morphology (shape) and topology (connectedness) of a system. This paper presents the QuantImPy Python package which can compute both the Minkowski functionals and functions. In addition, this package can efficiently perform basic morphological operations and compute their distance maps. QuantImPy is easy to install, well documented, integrated with existing Python packages, and open source.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Accurate prediction of protein structures and interactions using a three-track neural network

DeepMind presented notably accurate predictions at the recent 14th Critical Assessment of Structure Prediction (CASP14) conference. We explored network architectures that incorporate related ideas and obtained the best performance with a three-track network in which information at the one-dimensional (1D) sequence level, the 2D distance map level, and the 3D coordinate level is successively transformed and integrated. The three-track network produces structure predictions with accuracies approaching those of DeepMind in CASP14, enables the rapid solution of challenging x-ray crystallography and cryo–electron microscopy structure modeling problems, and provides insights into the functions of proteins of currently unknown structure. The network also enables rapid generation of accurate protein-protein complex models from sequence information alone, short-circuiting traditional approaches that require modeling of individual subunits followed by docking. Here, we make the method available to the scientific community to speed biological research.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1966

Ruler for making navigational computations

An extensive ruler used as a computer in navigation to calculate travel time between map points or to calculate ground speed is described. The ruler has a time scale that can be adjusted at length to equal map distances travelled at a designated speed in a time period such as sixty minutes. A means for fixing the length of the ruler is also provided.

Holmes, L., Jr.↗
NASA NTRS2010

Petrology of the Crystalline Rocks Hosting the Santa Fe Impact Structure

We collected samples from within the area of shatter cone occurrence and for approximately 8 kilometers (map distance) along the roadway. Our primary goal is to date the impact. Our secondary goal is to use the petrology and Ar systematics to provide further insight into size and scale of the impact. Our approach is to: Conduct a detailed petrology study to identify lithologies that share petrologic characteristics and tectonic histories but with differing degrees of shock. Obtain micro-cores of K-bearing minerals from multiple samples for Ar-40/Ar-39 analysis. Examine the Ar diffusion patterns for multiple minerals in multiple shocked and control samples. This will help us to better understand outcrop and regional scale relationships among rocks and their responses to the impact event.

Schrader, C. M.↗