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DOE OSTI2023

Structural characterization of an intrinsically disordered protein complex using integrated small-angle neutron scattering and computing

Characterizing structural ensembles of intrinsically disordered proteins (IDPs) and intrinsically disordered regions (IDRs) of proteins is essential for studying structure–function relationships. Due to the different neutron scattering lengths of hydrogen and deuterium, selective labeling and contrast matching in small-angle neutron scattering (SANS) becomes an effective tool to study dynamic structures of disordered systems. However, experimental timescales typically capture measurements averaged over multiple conformations, leaving complex SANS data for disentanglement. We hereby demonstrate an integrated method to elucidate the structural ensemble of a complex formed by two IDRs. We use data from both full contrast and contrast matching with residue-specific deuterium labeling SANS experiments, microsecond all-atom molecular dynamics (MD) simulations with four molecular mechanics force fields, and an autoencoder-based deep learning (DL) algorithm. From our combined approach, we show that selective deuteration provides additional information that helps characterize structural ensembles. We find that among the four force fields, a99SB-disp and CHARMM36m show the strongest agreement with SANS and NMR experiments. In addition, our DL algorithm not only complements conventional structural analysis methods but also successfully differentiates NMR and MD structures which are indistinguishable on the free energy surface. Finally, we present an ensemble that describes experimental SANS and NMR data better than MD ensembles generated by one single force field and reveal three clusters of distinct conformations. Our results demonstrate a new integrated approach for characterizing structural ensembles of IDPs.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Time-resolved atomic-resolution Brownian tomography of single nanocrystals reveals size-dependent dynamics

Atomic-resolution structure identification of nanocrystals by graphene liquid cell electron microscopy (GLC-EM) has revealed that small, solubilized platinum nanocrystals consist of an ordered crystalline core surrounded by mobile surface atoms, which dissociate during oxidative etching, resulting in distinct temporal structural states. Requirements imposed by the 3D reconstruction algorithm limit the number of structural states that can be resolved. We introduce a regularized 3D reconstruction algorithm that exploits the redundancy inherent in the experimental data, allowing us to improve the time resolution. Our developments provide a comprehensive molecular picture at unprecedented spatial and temporal resolution of the nonlinear, linear, and fluctuating dynamic phenomena that single nanocrystals undergo during the GLC-EM experiment. We determined atomic structures of 66 temporal structural states, extracted from 15 time trajectories of individual nanocrystals. Large (478 to 698 atoms) and small (<300 atoms) nanocrystals show etching that preserves a stable core, whereas mid-sized (351 to 571 atoms) nanocrystals present dynamics that change the coordination of the core.

Meana-Pañeda, Rubén↗

NASA NTRS1993

The use of linked lists in the simulation of controller-structure interaction

An algorithm for the computer simulation of large space structures under active control is considered. Linked lists are used in a matrix data structure to implement the trapezoidal rule on the system differential equations. The use of the trapezoidal rule ensures that the numerical stability is equivalent to the system stability, which is essential for this type of simulation. The sparsity of the system matrices is exploited by the linked lists, and the algorithm efficiently steps through the lists in an orderly fashion. Results of simulations on a NASA large space structure experiment are reported.

Quan, Ralph↗

DOE OSTI2022

Metall: A persistent memory allocator for data-centric analytics

Data analytics applications transform raw input data into analytics-specific data structures before performing analytics. Unfortunately, such data ingestion steps are often more expensive than analytics. In addition, various types of NVRAM devices are already used in many HPC systems today. Such devices will be useful for storing and reusing data structures beyond a single process life cycle. We developed Metall, a persistent memory allocator built on top of the memory-mapped file mechanism. Metall enables applications to transparently allocate custom C++ data structures into various types of persistent memories. Metall incorporates a concise and high-performance memory management algorithm inspired by Supermalloc and the rich C++ interface developed by Boost.Interprocess library. On a dynamic graph construction workload, Metall achieved up to 11.7x and 48.3x performance improvements over Boost.Interprocess and memkind (PMEM kind), respectively. We also demonstrate Metall’s high adaptability by integrating Metall into a graph processing framework, GraphBLAS Template Library. Here this study’s outcomes indicate that Metall will be a strong tool for accelerating future large-scale data analytics by allowing applications to leverage persistent memory efficiently.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1987

Significance of agricultural row structure on the microwave emissivity of soils

A series of field experiments was carried out to extend the data base available for verifying agricultural row effect models of emissivity. The row effects model was used to simulate a data base from which an algorithm could be developed to account for row effects when the scene dielectric constant and small-scale roughness are unknown. One objective of the study was to quantify the significance of row structure and to develop a practical procedure for removing the effects of periodic row structure on the microwave emissivity of a soil in order to use the emissivity values to estimate the soil moisture. A second objective was to expand the data set available for model verification through field observations using a truck-mounted 1.4-GHz microwave radiometer.

Promes, P. M.↗

DOE OSTI2024

A flexible class of priors for orthonormal matrices with basis function-specific structure

Statistical modeling of high-dimensional matrix-valued data motivates the use of a low-rank representation that simultaneously summarizes key characteristics of the data and enables dimension reduction. Low-rank representations commonly factor the original data into the product of orthonormal basis functions and weights, where each basis function represents an independent feature of the data. However, the basis functions in these factorizations are typically computed using algorithmic methods that cannot quantify uncertainty or account for basis function correlation structure a priori. While there exist Bayesian methods that allow for a common correlation structure across basis functions, empirical examples motivate the need for basis function-specific dependence structure. We propose a prior distribution for orthonormal matrices that can explicitly model basis function-specific structure. The prior is used within a general probabilistic model for singular value decomposition to conduct posterior inference on the basis functions while accounting for measurement error and fixed effects. We discuss how the prior specification can be used for various scenarios and demonstrate favorable model properties through synthetic data examples. Finally, we apply our method to two-meter air temperature data from the Pacific Northwest, enhancing our understanding of the Earth system’s internal variability.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Unsupervised Machine Learning for Exploratory Data Analysis of Exoplanet Transmission Spectra

Abstract Transit spectroscopy is a powerful tool for decoding the chemical compositions of the atmospheres of extrasolar planets. In this paper, we focus on unsupervised techniques for analyzing spectral data from transiting exoplanets. After cleaning and validating the data, we demonstrate methods for: (i) initial exploratory data analysis, based on summary statistics (estimates of location and variability); (ii) exploring and quantifying the existing correlations in the data; (iii) preprocessing and linearly transforming the data to its principal components; (iv) dimensionality reduction and manifold learning; (v) clustering and anomaly detection; and (vi) visualization and interpretation of the data. To illustrate the proposed unsupervised methodology, we use a well-known public benchmark data set of synthetic transit spectra. We show that there is a high degree of correlation in the spectral data, which calls for appropriate low-dimensional representations. We explore a number of different techniques for such dimensionality reduction and identify several suitable options in terms of summary statistics, principal components, etc. We uncover interesting structures in the principal component basis, namely well-defined branches corresponding to different chemical regimes of the underlying atmospheres. We demonstrate that those branches can be successfully recovered with a K-means clustering algorithm in a fully unsupervised fashion. We advocate for lower-dimensional representations of the spectroscopic data in terms of the main principal components, in order to reveal the existing structure in the data and quickly characterize the chemical class of a planet.

Matchev, Konstantin T. (ORCID:0000000341829096)↗

NASA NTRS1987

A parallel algorithm for channel routing on a hypercube

A new parallel simulated annealing algorithm for channel routing on a P processor hypercube is presented. The basic idea used is to partition a set of tracks equally among processors in the hypercube. In parallel, P/2 pairs of processors perform displacements and exchanges of nets between tracks, compute the changes in cost functions, and accept moves using a parallel annealing criteria. Through the use of a unique distributed data structure, it is possible to minimize message traffic and add versatility and efficiency in a parallel routing tool. The algorithm has been implemented and is being tested on some of the popular channel problems from the literature.

Brouwer, Randall↗

DOE OSTI2021

Detection of translational noncrystallographic symmetry in Patterson functions

Detection of translational noncrystallographic symmetry (TNCS) can be critical for success in crystallographic phasing, particularly when molecular-replacement models are poor or anomalous phasing information is weak. If the correct TNCS is detected then expected intensity factors for each reflection can be refined, so that the maximum-likelihood functions underlying molecular replacement and single-wavelength anomalous dispersion use appropriate structure-factor normalization and variance terms. Here, an analysis of a curated database of protein structures from the Protein Data Bank to investigate how TNCS manifests in the Patterson function is described. These studies informed an algorithm for the detection of TNCS, which includes a method for detecting the number of vectors involved in any commensurate modulation (the TNCS order). The algorithm generates a ranked list of possible TNCS associations in the asymmetric unit for exploration during structure solution.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2017

Evaluation of Sentinel-1A Data For Above Ground Biomass Estimation in Different Forests in India

Use of remote sensing data for mapping and monitoring of forest biomass across large spatial scales can aid in addressing uncertainties in carbon cycle. Earlier, several researchers reported on the use of Synthetic Aperture Radar (SAR) data for characterizing forest structural parameters and the above ground biomass estimation. However, these studies cannot be generalized and the algorithms cannot be applied to all types of forests without additional information on the forest physiognomy, stand structure and biomass characteristics. The radar backscatter signal also saturates as forest parameters such as biomass and the tree height increase. It is also not clear how different polarizations (VV versus VH) impact the backscatter retrievals in different forested regions. Thus, it is important to evaluate the potential of SAR data in different landscapes for characterizing forest structural parameters. In this study, the SAR data from Sentinel-1A has been used to characterize forest structural parameters including the above ground biomass from tropical forests of India. Ground based data on tree density, basal area and above ground biomass data from thirty-eight different forested sites has been collected to relate to SAR data. After the pre-processing of Sentinel 1-A data for radiometric calibration, geo-correction, terrain correction and speckle filtering, the variability in the backscatter signal in relation tree density, basal area and above biomass density has been investigated. Results from the curve fitting approach suggested exponential model between the Sentinel-1A backscatter versus tree density and above ground biomass whereas the relationship was almost linear with the basal area in the VV polarization mode. Of the different parameters, tree density could explain most of the variations in backscatter. Both VV and VH backscatter signals could explain only thirty and thirty three percent of variation in above biomass in different forest sites of India. Results also suggested saturation of the Sentinel-1A backscatter signal around hundred tonnes per hectare for VV polarization and one hundred and forty five tonnes per hectare for VH polarization. The presentation will highlight the above results in addition to potentials and limitations of Sentinel-1A data for retrieving forest structural parameters. Also, background information on different forest types of India, biomass variations and forest type mapping efforts in the region will be presented.

Data↗

NASA NTRS2007

A Support Database System for Integrated System Health Management (ISHM)

The development, deployment, operation and maintenance of Integrated Systems Health Management (ISHM) applications require the storage and processing of tremendous amounts of low-level data. This data must be shared in a secure and cost-effective manner between developers, and processed within several heterogeneous architectures. Modern database technology allows this data to be organized efficiently, while ensuring the integrity and security of the data. The extensibility and interoperability of the current database technologies also allows for the creation of an associated support database system. A support database system provides additional capabilities by building applications on top of the database structure. These applications can then be used to support the various technologies in an ISHM architecture. This presentation and paper propose a detailed structure and application description for a support database system, called the Health Assessment Database System (HADS). The HADS provides a shared context for organizing and distributing data as well as a definition of the applications that provide the required data-driven support to ISHM. This approach provides another powerful tool for ISHM developers, while also enabling novel functionality. This functionality includes: automated firmware updating and deployment, algorithm development assistance and electronic datasheet generation. The architecture for the HADS has been developed as part of the ISHM toolset at Stennis Space Center for rocket engine testing. A detailed implementation has begun for the Methane Thruster Testbed Project (MTTP) in order to assist in developing health assessment and anomaly detection algorithms for ISHM. The structure of this implementation is shown in Figure 1. The database structure consists of three primary components: the system hierarchy model, the historical data archive and the firmware codebase. The system hierarchy model replicates the physical relationships between system elements to provide the logical context for the database. The historical data archive provides a common repository for sensor data that can be shared between developers and applications. The firmware codebase is used by the developer to organize the intelligent element firmware into atomic units which can be assembled into complete firmware for specific elements.

FROM↗

NASA NTRS1991

Three dimensional unstructured multigrid for the Euler equations

The three-dimensional Euler equations are solved on unstructured tetrahedral meshes using a multigrid strategy. The driving algorithm consists of an explicit vertex-based finite-element scheme, which employs an edge-based data-structure to assemble the residuals. The multigrid approach employs a sequence of independently generated coarse and fine meshes to accelerate the convergence to steady-state of the fine grid solution. Variables, residuals and corrections are passed back and forth between the various grids of the sequence using linear interpolation. The addresses and weights for interpolation are determined in a preprocessing stage using an efficient graph traversal algorithm. The preprocessing operation is shown to require a negligible fraction of the CPU time required by the overall solution procedure, while gains in overall solution efficiencies greater than an order of magnitude are demonstrated on meshes containing up to 350,000 vertices. Solutions using globally regenerated fine meshes as well as adaptively refined meshes are given.

Mavriplis, D. J.↗

NASA NTRS2007

NavP: Structured and Multithreaded Distributed Parallel Programming

We present Navigational Programming (NavP) -- a distributed parallel programming methodology based on the principles of migrating computations and multithreading. The four major steps of NavP are: (1) Distribute the data using the data communication pattern in a given algorithm; (2) Insert navigational commands for the computation to migrate and follow large-sized distributed data; (3) Cut the sequential migrating thread and construct a mobile pipeline; and (4) Loop back for refinement. NavP is significantly different from the current prevailing Message Passing (MP) approach. The advantages of NavP include: (1) NavP is structured distributed programming and it does not change the code structure of an original algorithm. This is in sharp contrast to MP as MP implementations in general do not resemble the original sequential code; (2) NavP implementations are always competitive with the best MPI implementations in terms of performance. Approaches such as DSM or HPF have failed to deliver satisfying performance as of today in contrast, even if they are relatively easy to use compared to MP; (3) NavP provides incremental parallelization, which is beyond the reach of MP; and (4) NavP is a unifying approach that allows us to exploit both fine- (multithreading on shared memory) and coarse- (pipelined tasks on distributed memory) grained parallelism. This is in contrast to the currently popular hybrid use of MP+OpenMP, which is known to be complex to use. We present experimental results that demonstrate the effectiveness of NavP.

navigational programming (NavP)↗

DOE OSTI2023

cuAlign: Scalable Network Alignment on GPU Accelerators

Given two graphs, the objective of network alignment is to find the best one-to-one mapping of vertices in one graph (??) to vertices in the other (??), such that the number of overlaps is maximized. We say that edges(??, ??) ???and(??', ??') ??? are overlapped if ?? is mapped to ??' and ?? is mapped to??'. Network alignment is an important optimization problem with several applications in bioinformatics, computer vision and ontology matching. Since it is an NP-hard problem, efficient heuristics and scalable implementations are necessary. In this work, we introduce a new framework that combines the concepts of intra-network proximity using vertex embedding,Belief Propagation (BP) and approximate weighted matching, and provides qualitative improvements up to22%over state-of-the-art approaches. We also provide scalable implementations on GPU accelerators, demonstrating up to19×speedup for Belief Propagation and 3× speedup for approximate weighted matching relative to previous multithreaded implementation. A combination of combinatorial and algebraic kernels within the network alignment algorithm poses significant hurdles for parallelization. Load imbalance and irregular DRAM traffic limit achievable performance on GPUs. Our novel approach identifies and exploits unique structural proper-ties of the BP-based algorithm and employs code fusion to reduce data movement between different steps of the algorithm. Using a diverse set of inputs, we demonstrate qualitative improvements of our algorithms, and performance gains of our GPU-accelerated implementation. We believe that our work will enable algorithmic improvements and practical applications of network alignment.

Xiang, Lizhi↗

DOE OSTI2022

LigninGraphs: lignin structure determination with multiscale graph modeling

Lignin is an aromatic biopolymer found in ubiquitous sources of woody biomass. Designing and optimizing lignin valorization processes requires a fundamental understanding of lignin structures. Experimental characterization techniques, such as 2D-heteronuclear single quantum coherence (HSQC) nuclear magnetic resonance (NMR) spectra, could elucidate the global properties of the polymer molecules. Computer models could extend the resolution of experiments by representing structures at the molecular and atomistic scales. We introduce a graph-based multiscale modeling framework for lignin structure generation and visualization. The framework employs accelerated rejection-free polymerization and hierarchical Metropolis Monte Carlo optimization algorithms. We obtain structure libraries for various lignin feedstocks based on literature and new experimental NMR data for poplar wood, pinewood, and herbaceous lignin. The framework could guide researchers towards feasible lignin structures, efficient space exploration, and future kinetics modeling. Its software implementation in Python, LigninGraphs, is open-source and available on GitHub.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

PeleLMeX: an AMR Low Mach Number Reactive Flow Simulation Code without level sub-cycling

PeleLMeX simulates chemically reacting low Mach number flows with block-structured adaptive mesh refinement (AMR). The code is built upon the AMReX library, which provides the underlying data structures and tools to manage and operate on them across massively parallel computing architectures. PeleLMeX algorithmic features are inherited from its predecessor PeleLM but key improvements allow representation of more complex physical processes. Together with its compressible flow counterpart PeleC, the thermo-chemistry library PelePhysics and the multi-physics library PeleMP, it forms the Pele suite of open-source reactive flow simulation codes.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1992

A consistent-mode indicator for the eigensystem realization algorithm

A new method is described for assessing the consistency of model parameters identified with the Eigensystem Realization Algorithm (ERA). Identification results show varying consistency in practice due to many sources, including high modal density, nonlinearity, and inadequate excitation. Consistency is considered to be a reliable indicator of accuracy. The new method is the culmination of many years of experience in developing a practical implementation of the Eigensystem Realization Algorithm. The effectiveness of the method is illustrated using data from NASA Langley's Controls-Structures-Interaction Evolutionary Model.

Pappa, Richard S.↗

NASA NTRS1996

A User's Guide to AMR1D: An Instructional Adaptive Mesh Refinement Code for Unstructured Grids

This report documents the code AMR1D, which is currently posted on the World Wide Web (http://sdcd.gsfc.nasa.gov/ESS/exchange/contrib/de-fainchtein/adaptive _mesh_refinement.html). AMR1D is a one-dimensional finite element fluid-dynamics solver, capable of adaptive mesh refinement (AMR). It was written as an instructional tool for AMR on unstructured mesh codes. It is meant to illustrate the minimum requirements for AMR on more than one dimension. For that purpose, it uses the same type of data structure that would be necessary on a two-dimensional AMR code (loosely following the algorithm described by Lohner).

deFainchtein, Rosalinda↗