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At least 307 records · Page 17

Architecture for Survivable System Processing (ASSP)

The Architecture for Survivable System Processing (ASSP) Program is a multi-phase effort to implement Department of Defense (DOD) and commercially developed high-tech hardware, software, and architectures for reliable space avionics and ground based systems. System configuration options provide processing capabilities to address Time Dependent Processing (TDP), Object Dependent Processing (ODP), and Mission Dependent Processing (MDP) requirements through Open System Architecture (OSA) alternatives that allow for the enhancement, incorporation, and capitalization of a broad range of development assets. High technology developments in hardware, software, and networking models, address technology challenges of long processor life times, fault tolerance, reliability, throughput, memories, radiation hardening, size, weight, power (SWAP) and security. Hardware and software design, development, and implementation focus on the interconnectivity/interoperability of an open system architecture and is being developed to apply new technology into practical OSA components. To insure for widely acceptable architecture capable of interfacing with various commercial and military components, this program provides for regular interactions with standardization working groups (e.g.) the International Standards Organization (ISO), American National Standards Institute (ANSI), Society of Automotive Engineers (SAE), and Institute of Electrical and Electronic Engineers (IEEE). Selection of a viable open architecture is based on the widely accepted standards that implement the ISO/OSI Reference Model.

Wood, Richard J.↗

PolyODENet

Kinetics of a reaction network that follows mass-action rate laws can be described with a system of ordinary differential equations (ODEs) with polynomial right-hand side. However, it is challenging to derive such kinetic differential equations from transient kinetic data without knowing the reaction network, especially when the data are incomplete due to experimental limitations. We introduce a program, PolyODENet, toward this goal. Based on the machine-learning method Neural ODE, PolyODENet defines a generative model and predicts concentrations at arbitrary time. As such, it is possible to include unmeasurable intermediate species in the kinetic equations. Importantly, we have implemented various measures to apply physical constraints and chemical knowledge in the training to regularize the solution space.

Wu, Qin [Brookhaven National Lab. (BNL), Upton, NY↗

Multi-head physics-informed neural networks for learning functional priors and uncertainty quantification

In numerous applications, the integration of prior knowledge and historical information is essential, particularly for tasks requiring the solution of ordinary or partial differential equations (ODEs/PDEs) in data-sparse or noisy environments. For instance, achieving accurate solutions to time-dependent PDEs with limited initial condition measurements necessitates an effective strategy for embedding prior knowledge. Hard-parameter sharing architectures in neural networks (NNs) have demonstrated success in both traditional and scientific machine learning domains, facilitating the learning of informative representations. Here, in this study, we introduce a novel, yet efficient, method to enhance physics-informed neural networks (PINNs) by incorporating a multi-head structure that enables the learning of functional priors from both empirical data and governing physical laws. This prior information can then be used to address data sparsity and high-level noise in solving ODE/PDE problems with uncertainty quantification (UQ). The approach, termed Multi-Head PINN (MH-PINN), consists of a shared body NN and multiple head NNs, each corresponding to an individual PINN instance. Our framework for functional prior learning is carried out in two stages: (1) training the MH-PINNs to develop a shared body NN alongside multiple head NNs, and (2) employing these trained head NNs to estimate a prior distribution through a normalizing flow-based density estimator. The learned functional prior can then be applied as a regularization mechanism in deterministic contexts or as an informative prior within a Bayesian inference framework, aiding in the resolution of subsequent ODE/PDE tasks. We evaluate the efficacy of MH-PINNs across five benchmark problems, including a high-dimensional parametric PDE, all characterized by data sparsity or substantial noise levels. Our findings reveal that MH-PINNs deliver accurate solutions and robust UQ, demonstrating adaptability across a range of complex and challenging scenarios.

Bayesian inference↗

Biosensor and machine learning-aided engineering of an amaryllidaceae enzyme

A major challenge to achieving industry-scale biomanufacturing of therapeutic alkaloids is the slow process of biocatalyst engineering. Amaryllidaceae alkaloids, such as the Alzheimer’s medication galantamine, are complex plant secondary metabolites with recognized therapeutic value. Due to their difficult synthesis they are regularly sourced by extraction and purification from the low-yielding daffodil Narcissus pseudonarcissus. Here, we propose an efficient biosensor-machine learning technology stack for biocatalyst development, which we apply to engineer an Amaryllidaceae enzyme in Escherichia coli. Directed evolution is used to develop a highly sensitive (EC 50 = 20 μM) and specific biosensor for the key Amaryllidaceae alkaloid branchpoint 4’-O-methylnorbelladine. A structure-based residual neural network (MutComputeX) is subsequently developed and used to generate activity-enriched variants of a plant methyltransferase, which are rapidly screened with the biosensor. Functional enzyme variants are identified that yield a 60% improvement in product titer, 2-fold higher catalytic activity, and 3-fold lower off-product regioisomer formation. A solved crystal structure elucidates the mechanism behind key beneficial mutations.

60 APPLIED LIFE SCIENCES↗

Denoising diffusion models with geometry adaptation for high fidelity calorimeter simulation

Simulation is crucial for all aspects of collider data analysis, but the available computing budget in the High Luminosity LHC era will be severely constrained. Generative machine learning models may act as surrogates to replace physics-based full simulation of particle detectors, and diffusion models have recently emerged as the state of the art for other generative tasks. Here, we introduce CaloDiffusion, a denoising diffusion model trained on the public CaloChallenge datasets to generate calorimeter showers. Our algorithm employs 3D cylindrical convolutions, which take advantage of symmetries of the underlying data representation. To handle irregular detector geometries, we augment the diffusion model with a new geometry latent mapping (GLaM) layer to learn forward and reverse transformations to a regular geometry that is suitable for cylindrical convolutions. The showers generated by our approach are nearly indistinguishable from the full simulation, as measured by several different metrics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

D2NO: Efficient handling of heterogeneous input function spaces with distributed deep neural operators

Neural operators have been applied in various scientific fields, such as solving parametric partial differential equations, dynamical systems with control, and inverse problems. However, challenges arise when dealing with input functions that exhibit heterogeneous properties, requiring multiple sensors to handle functions with minimal regularity. To address this issue, discretization-invariant neural operators have been used, allowing the sampling of diverse input functions with different sensor locations. However, existing frameworks still require an equal number of sensors for all functions. We propose a novel distributed approach to further relax the discretization requirements and solve the heterogeneous dataset challenges. Our method involves partitioning the input function space and processing individual input functions using independent and separate neural networks. A centralized neural network is used to handle shared information across all output functions. This distributed methodology reduces the number of gradient descent back-propagation steps, improving efficiency while maintaining accuracy. Here, we demonstrate that the corresponding neural network is a universal approximator of continuous nonlinear operators and present three numerical examples to validate its performance.

97 MATHEMATICS AND COMPUTING↗

High-Performance Parallel Analysis of Coupled Problems for Aircraft Propulsion

Applications are described of high-performance computing methods to the numerical simulation of complete jet engines. The methodology focuses on the partitioned analysis of the interaction of the gas flow with a flexible structure and with the fluid mesh motion driven by structural displacements. The latter is treated by a ALE technique that models the fluid mesh motion as that of a fictitious mechanical network laid along the edges of near-field elements. New partitioned analysis procedures to treat this coupled three-component problem were developed. These procedures involved delayed corrections and subcycling, and have been successfully tested on several massively parallel computers, including the iPSC-860, Paragon XP/S and the IBM SP2. The NASA-sponsored ENG10 program was used for the global steady state analysis of the whole engine. This program uses a regular FV-multiblock-grid discretization in conjunction with circumferential averaging to include effects of blade forces, loss, combustor heat addition, blockage, bleeds and convective mixing. A load-balancing preprocessor for parallel versions of ENG10 was developed as well as the capability for the first full 3D aeroelastic simulation of a multirow engine stage. This capability was tested on the IBM SP2 parallel supercomputer at NASA Ames.

Felippa, C. A.↗

Comparing Low-Cost Sensors with Ground-Based and Airborne In-Situ and Column Observations of NO2 and HCHO during the FRAPPE Field Campaign in Colorado, USA

Even in the presence of more reliable air quality tools, low-cost sensors have the benefit of recording data on highly localized spatial and temporal scales, allowing for multiple measurements within a single satellite pixel and on pixel boundaries. However, they are less accurate than their regulatory-grade counterparts, requiring regular co-locations with accepted instruments to ensure their validity. Thus, the addition of low-cost sensors to a field campaign – where reference-grade air quality instruments are abundant – not only provides ample opportunities for low-cost sensor co-location and calibration, but also allows the low-cost instruments to be used for sub-pixel validation, covering more surface area than the regulatory instruments alone with a network of sensors. During the summer of 2014, our low-cost sensor network was deployed during the Front Range Air Pollution and Photochemistry Experiment (FRAPPÉ) campaign conducted to sample the composition of air at and above ground level in northeastern Colorado, USA. The low-cost sensor platform included a suite of gas-phase sensors, notably NO2 and two generalized volatile organic compound (VOC) sensors, which were leveraged together to quantify speciated hydrocarbons such as formaldehyde. These key pollutants were chosen for their impacts on human health and climate change, as well as their inclusion on the TEMPO satellite launching this year. Airborne campaign measurements included slant column optical observations of formaldehyde (HCHO), nitrogen dioxide (NO2), and ozone (O3). Myriad additional in-situ instruments described chemical composition up to approximately 5 km above surface level. Ground-based instrumentation included both stationary and mobile regulatory-grade instruments, which were used for sensor calibration. Machine learning techniques such as artificial neural networks (ANNs) were used to match the low-cost signals to that of the reference-grade instruments. Here, we compare calibrated low-cost sensor data collected at ground level in a variety of locations along Colorado’s Front Range to various data sources from the FRAPPÉ campaign to better understand how well airborne and regulatory ground-based measurements can be extrapolated to other locations. Further, as the slant column measurements act as satellite simulators, we explore how low-cost instruments can be used for satellite validation purposes. Comparisons among these different data types also have important implications in data fusion.

Kristen Okorn↗

Adaptive Independent Verification and Validation (IV&V) Reduces Risk of Software Impacting Safety in Artemis Missions

The National Aeronautics and Space Administration (NASA) is asking more of its human spaceflight programs than ever before through the collective Artemis Missions. The NASA Independent Verification and Validation (IV&V) Program contributes to NASA’s human spaceflight goals by providing IV&V services for NASA’s critical spacecraft and ground software. The IV&V Program is tasked with providing assurance from both individual and integrated mission software perspectives. The Artemis IV&V organization is actively supporting six distinct development efforts: Orion, the Space Launch System (SLS), Exploration Ground Systems (EGS), Mission Control Center (MCC), the Lunar Gateway, and the Human Landing System (HLS), representing a wide diversity of developer organizations, management structures, and development approaches. With much of this extremely complex flight and ground software being essential to human safety both on the ground and in space, Artemis IV&V is likewise challenged to provide more value-added assurance to future Artemis missions within a constrained budget. To meet this challenge, Artemis IV&V employs a variety of novel and evolving “Adaptive IV&V” approaches for planning and executing IV&V analysis to increase both the efficiency and effectiveness of the IV&V Program’s assurance activities, and to address the difficulties imposed by assuring software for a large, highly integrated, multi-mission enterprise managed and executed by physically and organizationally distinct programs. Instilling agile principles like iterative planning cycles, self-organizing teams, and regular retrospectives, into IV&V planning and execution has led to a more rapid turnaround of a minimum viable assurance product and allowed for increased alignment of assurance activities with development progress. Adopting an assurance case methodology has led to greater consistency and clearer communication of assurance design and provided a foundation for long-term maintenance of assurance plans, products, and results across missions. The IV&V-developed Assurance / Safety Case Analytical Network (A-SCAN) framework and tool has enabled the quantification and tracking of system/software risk and confidence. These confidence measures provide a means to repeatedly express the impact of planned and completed assurance work and the remaining residual risk. Applied as part of a “Follow-the-Risk” organizational ethos, this allows consistent rightsizing of analysis rigor and intensity commensurate with the perceived risk of defects, as well as appropriate targeting of the highest risk areas of the software to find safety issues before they can manifest. Finally, the development of the IV&V Advanced Risk Reduction Integrated Software Test and Operations Tri-program Lightweight Environment (ARRISTOTLE), an integrated software-only simulation of Orion, SLS, and EGS systems, has made it possible to independently test integrated pad and flight scenarios and inject faults to observe how the Artemis multi-program, mission software behaves in degraded modes and in response to hazards. These adaptive IV&V investments have enabled Artemis IV&V to become more efficient and effective in IV&V planning and execution and respond more readily to changes in the risk landscape, increasing the breadth and depth of risk reduction possible within the available resources. Residual risk tracking allows IV&V to communicate more effectively with stakeholders, both internal and external at all levels, and inform key decision-making personnel. This evolving assurance design approach provides IV&V surety that work is performed in the highest risk, most value-added areas of the software, to keep our astronauts and ground crews safe and ensure mission success.

Gerek A Whitman↗

Adaptive Independent Verification and Validation (IV&V) Reduces Risk of Software Impacting Safety in Artemis Missions

The National Aeronautics and Space Administration (NASA) is asking more of its human spaceflight programs than ever before through the collective Artemis Missions. The NASA Independent Verification and Validation (IV&V) Program contributes to NASA’s human spaceflight goals by providing IV&V services for NASA’s critical spacecraft and ground software. The IV&V Program is tasked with providing assurance from both individual and integrated mission software perspectives. The Artemis IV&V organization is actively supporting six distinct development efforts: Orion, the Space Launch System (SLS), Exploration Ground Systems (EGS), Mission Control Center (MCC), the Lunar Gateway, and the Human Landing System (HLS), representing a wide diversity of developer organizations, management structures, and development approaches. With much of this extremely complex flight and ground software being essential to human safety both on the ground and in space, Artemis IV&V is likewise challenged to provide more value-added assurance to future Artemis missions within a constrained budget. To meet this challenge, Artemis IV&V employs a variety of novel and evolving “Adaptive IV&V” approaches for planning and executing IV&V analysis to increase both the efficiency and effectiveness of the IV&V Program’s assurance activities, and to address the difficulties imposed by assuring software for a large, highly integrated, multi-mission enterprise managed and executed by physically and organizationally distinct programs. Instilling agile principles like iterative planning cycles, self-organizing teams, and regular retrospectives, into IV&V planning and execution has led to a more rapid turnaround of a minimum viable assurance product and allowed for increased alignment of assurance activities with development progress. Adopting an assurance case methodology has led to greater consistency and clearer communication of assurance design and provided a foundation for long-term maintenance of assurance plans, products, and results across missions. The IV&V-developed Assurance / Safety Case Analytical Network (A-SCAN) framework and tool has enabled the quantification and tracking of system/software risk and confidence. These confidence measures provide a means to repeatedly express the impact of planned and completed assurance work and the remaining residual risk. Applied as part of a “Follow-the-Risk” organizational ethos, this allows consistent rightsizing of analysis rigor and intensity commensurate with the perceived risk of defects, as well as appropriate targeting of the highest risk areas of the software to find safety issues before they can manifest. Finally, the development of the IV&V Advanced Risk Reduction Integrated Software Test and Operations Tri-program Lightweight Environment (ARRISTOTLE), an integrated software-only simulation of Orion, SLS, and EGS systems, has made it possible to independently test integrated pad and flight scenarios and inject faults to observe how the Artemis multi-program, mission software behaves in degraded modes and in response to hazards. These adaptive IV&V investments have enabled Artemis IV&V to become more efficient and effective in IV&V planning and execution and respond more readily to changes in the risk landscape, increasing the breadth and depth of risk reduction possible within the available resources. Residual risk tracking allows IV&V to communicate more effectively with stakeholders, both internal and external at all levels, and inform key decision-making personnel. This evolving assurance design approach provides IV&V surety that work is performed in the highest risk, most value-added areas of the software, to keep our astronauts and ground crews safe and ensure mission success.

Gerek Whitman↗

An end-to-end deep learning method for solving nonlocal Allen–Cahn and Cahn–Hilliard phase-field models

Here, we propose an efficient end-to-end deep learning method for solving nonlocal Allen–Cahn (AC) and Cahn–Hilliard (CH) phase-field models. One motivation for this effort emanates from the fact that discretized partial differential equation-based AC or CH phase-field models result in diffuse interfaces between phases, with the only recourse for remediation is to severely refine the spatial grids in the vicinity of the true moving sharp interface whose width is determined by a grid-independent parameter that is substantially larger than the local grid size. In this work, we introduce non-mass conserving nonlocal AC or CH phase-field models with regular, logarithmic, or obstacle double-well potentials. Because of non-locality, some of these models feature totally sharp interfaces separating phases. The discretization of such models can lead to a transition between phases whose width is only a single grid cell wide. Another motivation is to use deep learning approaches to ameliorate the otherwise high cost of solving discretized nonlocal phase-field models. To this end, loss functions of the customized neural networks are defined using the residual of the fully discrete approximations of the AC or CH models, which results from applying a Fourier collocation method and a temporal semi-implicit approximation. To address the long-range interactions in the models, we tailor the architecture of the neural network by incorporating a nonlocal kernel as an input channel to the neural network model. We then provide the results of extensive computational experiments to illustrate the accuracy, predictive capabilities, and cost reductions of the proposed method.

42 ENGINEERING↗

Newly reconstructed Arctic surface air temperatures for 1979–2021 with deep learning method

A precise Arctic surface air temperature (SAT) dataset, that is regularly updated, has more complete spatial and temporal coverage, and is based on instrumental observations, is critically important for timely monitoring and improving understanding of the rapid change in the Arctic climate. In this study, a new monthly gridded Arctic SAT dataset dated back to 1979 was reconstructed with a deep learning method by combining surface air temperatures from multiple data sources. The source data include the observations from land station of GHCN (Global Historical Climatology Network), ICOADS (International Comprehensive Ocean-Atmosphere Data Set) over the oceans, drifting ice station of Russian NP (North Pole), and buoys of IABP (International Arctic Buoy Programme). The last two are crucial for improving the representation of the in-situ observed temperatures within the Arctic. The newly reconstructed dataset includes monthly Arctic SAT beginning in 1979 and daily Arctic SAT beginning in 2011. This dataset would represent a new improvement in developing observational temperature datasets and can be used for a variety of applications.

54 ENVIRONMENTAL SCIENCES↗

UVCGAN: UNet Vision Transformer cycle-consistent GAN for unpaired image-to-image translation

Unpaired image-to-image translation has broad applications in art, design, and scientific simulations. One early breakthrough was CycleGAN that emphasizes one-to-one mappings between two unpaired image domains via generative-adversarial networks (GAN) coupled with the cycle-consistency constraint, while more recent works promote one-to-many mapping to boost diversity of the translated images. Motivated by scientific simulation and one-to-one needs, this work revisits the classic CycleGAN framework and boosts its performance to outperform more contemporary models without relaxing the cycle-consistency constraint. To achieve this, we equip the generator with a Vision Transformer (ViT) and employ necessary training and regularization techniques. Compared to previous best-performing models, our model performs better and retains a strong correlation between the original and translated image. An accompanying ablation study shows that both the gradient penalty and self-supervised pre-training are crucial to the improvement. To promote reproducibility and open science, the source code, hyperparameter configurations, and pre-trained model are available at https: //github.com/LS4GAN/uvcgan.

97 MATHEMATICS AND COMPUTING↗

Improved Multi-Partition Method for Line-Based Iteration Schemes

Regular 3-dimensional multi-partitioning has been shown to be an efficient domain decomposition method for the parallelization of ADI-type algorithms on MIMD architectures. This paper discusses further improvements that can be made to the scheme that increase the granularity and reduce the communication density. These improvements, which are illustrated by simulation and parallel benchmark results, make multi-partitioning the method of choice on systems with relatively poor communication capabilities, such as networks of workstations, or on massively parallel machines with very fast processors, such as the IBM SP2.

Smith, Merritt H.↗

Fabry-Perot Based Radiometers for Precise Measurement of Greenhouse Gases

Differential radiometers based upon the Fabry-Perot interferometer have been developed and demonstrated that exhibit very great sensitivity to changes in the atmospheric column of carbon dioxide, oxygen, and water vapor. These instruments employ a solid Fabry-Perot etalon that is tuned to the proper wavelength by changing the temperature. By choosing the thickness of the etalon its multiple pass bands can be made to align with regularly space absorption features of the molecule under investigation. Use of multiple absorption features improves the optical throughput of the instrument and improves the stability of the instrument response with respect to environmental changes. Efforts are underway at Goddard to extend this technique to the carbon 13 isotope of carbon dioxide and to methane. These instruments are intrinsically rugged and can be made rather small and inexpensively. They therefore hold promise for widespread use in ground based networks for calibration of satellite instruments such as OCO and GOSAT. Results will be presented for ground based and airborne operations for these systems. The effects of atmospheric scattering, pointing errors, pressure broadening and temperature effects will be discussed with regard to achieving precision better than .5% required for validation of carbon dioxide column measured from space. Designs permitting the extension of the technique to an even larger number of atmospheric species will be discussed along with theoretical analysis of potential system performance.

Heaps, William S.↗

Implementing Access to Data Distributed on Many Processors

A reference architecture is defined for an object-oriented implementation of domains, arrays, and distributions written in the programming language Chapel. This technology primarily addresses domains that contain arrays that have regular index sets with the low-level implementation details being beyond the scope of this discussion. What is defined is a complete set of object-oriented operators that allows one to perform data distributions for domain arrays involving regular arithmetic index sets. What is unique is that these operators allow for the arbitrary regions of the arrays to be fragmented and distributed across multiple processors with a single point of access giving the programmer the illusion that all the elements are collocated on a single processor. Today's massively parallel High Productivity Computing Systems (HPCS) are characterized by a modular structure, with a large number of processing and memory units connected by a high-speed network. Locality of access as well as load balancing are primary concerns in these systems that are typically used for high-performance scientific computation. Data distributions address these issues by providing a range of methods for spreading large data sets across the components of a system. Over the past two decades, many languages, systems, tools, and libraries have been developed for the support of distributions. Since the performance of data parallel applications is directly influenced by the distribution strategy, users often resort to low-level programming models that allow fine-tuning of the distribution aspects affecting performance, but, at the same time, are tedious and error-prone. This technology presents a reusable design of a data-distribution framework for data parallel high-performance applications. Distributions are a means to express locality in systems composed of large numbers of processor and memory components connected by a network. Since distributions have a great effect on the performance of applications, it is important that the distribution strategy is flexible, so its behavior can change depending on the needs of the application. At the same time, high productivity concerns require that the user be shielded from error-prone, tedious details such as communication and synchronization.

James, Mark↗

AADL: Anderson Accelerated Deep Learning

We propose a stable, distributed approach to perform AA that accelerates the convergence rate of stochastic first-order optimizers to train neural networks. Differently from previous works, we do not alter neither the scheme to perform AA nor the loss function minimized during the training. To improve robustness against stagnation, we customize general guidelines that suggest to relax the frequency of AA corrections by performing AA only at the end of an entire training epoch. To improve robustness of AA against the stochastic oscillations of first-order optimizers, we average the gradients computed on consecutive stochastic optimization updates. The improved regularity of the converging sequence and the reduced amplitude of stochastic oscillations across consecutive optimization steps allows AA to efficiently extrapolate an improved converging sequence, thereby overcoming limitations of existing approaches to perform AA on stochastic optimization.

Lupo Pasini, Massimiliano [Oak Ridge National Lab.↗

Semisupervised Learning for Seismic Monitoring Applications

The impressive performance that deep neural networks demonstrate on a range of seismic monitoring tasks depends largely on the availability of event catalogs that have been manually curated over many years or decades. However, the quality, duration, and availability of seismic event catalogs vary significantly across the range of monitoring operations, regions, and objectives. Semisupervised learning (SSL) enables learning from both labeled and unlabeled data and provides a framework to leverage the abundance of unreviewed seismic data for training deep neural networks on a variety of target tasks. We apply two SSL algorithms (mean-teacher and virtual adversarial training) as well as a novel hybrid technique (exponential average adversarial training) to seismic event classification to examine how unlabeled data with SSL can enhance model performance. In general, we find that SSL can perform as well as supervised learning with fewer labels. We also observe in some scenarios that almost half of the benefits of SSL are the result of the meaningful regularization enforced through SSL techniques and may not be attributable to unlabeled data directly. Lastly, the benefits from unlabeled data scale with the difficulty of the predictive task when we evaluate the use of unlabeled data to characterize sources in new geographic regions. Finally, in geographic areas where supervised model performance is low, SSL significantly increases the accuracy of source-type classification using unlabeled data.

58 GEOSCIENCES↗