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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

The Gateway as a Building Block for Space Exploration and Development

The Gateway, which will be a small, human-tended space station in orbit around the Moon, is an example of the building block approach to space exploration and development. The National Aeronautics and Space Administration (NASA) leads the Gateway Program and serves as the integrator of the spaceflight capabilities and contributions of U.S. commercial partners and international partners. Gateway is a cornerstone of deep space human exploration, one critical element of the strategies and architectures that will enable human exploration of the solar system. This paper will outline: 1) The concept of operations and describe how Gateway is a multipurpose space station, supporting lunar surface missions, cis-lunar research, and as a proving ground for human missions to Mars; 2) Gateway’s international partnerships as an expansion of the partnerships of the “second generation of space programmes,” namely the International Space Station (ISS); and 3) Future commercial, scientific, and technology demonstration opportunities that this infrastructure building block provides. Lastly, the strategies and architectures for future space exploration and development must include thoughtful approaches to the management and business operations of government space programs. This includes planning for limited outyear growth in budgets, partnership and acquisition strategies, pursuing public-private partnerships and the use of firm-fixed price contracts, enabling vendor-to-vendor relationships, the use of multilateral interoperability standards, and incorporating key lessons learned from prior governmental Programs. This paper will discuss the strategies and approaches undertaken when establishing the Gateway Program at the NASA Johnson Space Center in 2019 and the current operational status of this new, lean, and efficient Program.

Gateway↗
DOE OSTI2023

The LSST AGN Data Challenge: Selection Methods

Abstract Development of the Rubin Observatory Legacy Survey of Space and Time (LSST) includes a series of Data Challenges (DCs) arranged by various LSST Scientific Collaborations that are taking place during the project's preoperational phase. The AGN Science Collaboration Data Challenge (AGNSC-DC) is a partial prototype of the expected LSST data on active galactic nuclei (AGNs), aimed at validating machine learning approaches for AGN selection and characterization in large surveys like LSST. The AGNSC-DC took place in 2021, focusing on accuracy, robustness, and scalability. The training and the blinded data sets were constructed to mimic the future LSST release catalogs using the data from the Sloan Digital Sky Survey Stripe 82 region and the XMM-Newton Large Scale Structure Survey region. Data features were divided into astrometry, photometry, color, morphology, redshift, and class label with the addition of variability features and images. We present the results of four submitted solutions to DCs using both classical and machine learning methods. We systematically test the performance of supervised models (support vector machine, random forest, extreme gradient boosting, artificial neural network, convolutional neural network) and unsupervised ones (deep embedding clustering) when applied to the problem of classifying/clustering sources as stars, galaxies, or AGNs. We obtained classification accuracy of 97.5% for supervised models and clustering accuracy of 96.0% for unsupervised ones and 95.0% with a classic approach for a blinded data set. We find that variability features significantly improve the accuracy of the trained models, and correlation analysis among different bands enables a fast and inexpensive first-order selection of quasar candidates.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRSDate not supplied

The Gateway as a Building Block for Space Exploration and Development

The Gateway, which will be a small, human-tended space station in orbit around the Moon, is an example of the building block approach to space exploration and development. The National Aeronautics and Space Administration (NASA) leads the Gateway Program and serves as the integrator of the spaceflight capabilities and contributions of U.S. commercial partners and international partners. Gateway is a cornerstone of deep space human exploration, one critical element of the strategies and architectures that will enable human exploration of the solar system. This paper will outline: 1) The concept of operations and describe how Gateway is a multi-purpose space station, supporting lunar surface missions, cis-lunar research, and as a proving ground for human missions to Mars; 2) Gateway’s international partnerships as an expansion of the partnerships of the “second generation of space programmes,” namely the International Space Station (ISS); and 3) Future commercial, scientific, and technology demonstration opportunities that this infrastructure building block provides. Lastly, the strategies and architectures for future space exploration and development must include thoughtful approaches to the management and business operations of government space programs. This includes planning for limited outyear growth in budgets, partnership and acquisition strategies, pursuing public-private partnerships and the use of firm-fixed price contracts, enabling vendor-to-vendor relationships, the use of multilateral interoperability standards, and incorporating key lessons learned from prior governmental Programs. This paper will discuss the strategies and approaches undertaken when establishing the Gateway Program at the NASA Johnson Space Center in 2019 and the current operational status of this new, lean, and efficient Program.

Gateway↗
DOE OSTI2024

RandONets: Shallow networks with random projections for learning linear and nonlinear operators

Deep neural networks have been extensively used for the solution of both the forward and the inverse problem for dynamical systems. However, their implementation necessitates optimizing a high-dimensional space of parameters and hyperparameters. This fact, along with the requirement of substantial computational resources, pose a barrier to achieving high numerical accuracy, but also interpretability. Here, to address the above challenges, we present Random Projection-based Operator Networks (RandONets): shallow networks with random projections and tailor-made numerical analysis methods that learn accurately and fast linear and nonlinear operators. Building on previous works, we prove that RandOnets are universal approximators of linear and nonlinear operators. Due to their simplicity, RandONets provide a one-step transformation of the input space, facilitating interpretability. For the evaluation of their performance, we focus on operators of PDEs. We show, that RandONets outperform by several orders of magnitude, both in terms of numerical approximation accuracy and computational cost, the “vanilla” DeepONets. Hence, we believe that our method will trigger further developments in the field of scientific machine learning, for the development of new ‘’light”schemes that will provide high accuracy while reducing dramatically the computational cost. A MATLAB toolbox for RandONets, including demos, is available on GitHub at https://github.com/GianlucaFabiani/RandONets.

Interpretable machine learning↗
DOE OSTI2025

Tools for unbinned unfolding

Machine learning has enabled differential cross section measurements that are not discretized. Going beyond the traditional histogram-based paradigm, these unbinned unfolding methods are rapidly being integrated into experimental workflows. Here, in order to enable widespread adaptation and standardization, we develop methods, benchmarks, and software for unbinned unfolding. For methodology, we demonstrate the utility of boosted decision trees for unfolding with a relatively small number of high-level features. This complements state-of-the-art deep learning models capable of unfolding the full phase space. To benchmark unbinned unfolding methods, we develop an extension of existing dataset to include acceptance effects, a necessary challenge for real measurements. Additionally, we directly compare binned and unbinned methods using discretized inputs for the latter in order to control for the binning itself. Lastly, we have assembled two software packages for the OmniFold unbinned unfolding method that should serve as the starting point for any future analyses using this technique. One package is based on the widely-used RooUnfold framework and the other is a standalone package available through the Python Package Index (PyPI).

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Deep transfer operator learning for partial differential equations under conditional shift

Transfer learning enables the transfer of knowledge gained while learning to perform one task (source) to a related but different task (target), hence addressing the expense of data acquisition and labelling, potential computational power limitations and dataset distribution mismatches. Here, we propose a new transfer learning framework for task-specific learning (functional regression in partial differential equations) under conditional shift based on the deep operator network (DeepONet). Task-specific operator learning is accomplished by fine-tuning task-specific layers of the target DeepONet using a hybrid loss function that allows for the matching of individual target samples while also preserving the global properties of the conditional distribution of the target data. Inspired by conditional embedding operator theory, we minimize the statistical distance between labelled target data and the surrogate prediction on unlabelled target data by embedding conditional distributions onto a reproducing kernel Hilbert space. We demonstrate the advantages of our approach for various transfer learning scenarios involving nonlinear partial differential equations under diverse conditions due to shifts in the geometric domain and model dynamics. Our transfer learning framework enables fast and efficient learning of heterogeneous tasks despite considerable differences between the source and target domains.

42 ENGINEERING↗
NASA NTRS1990

Design of a scientific probe for obtaining Mars surface material

With the recent renewed interest in interplanetary and deep space exploratory missions, the Red Planet, Mars, which has captured people's imagination for centuries, has again become a center of attention. In the late 1960s and early 1970s, a series of Mariner missions performed fly-by investigations of the Mars surface and atmosphere. Later, in the mid 1970s, the data gathered by these earlier Mariner missions provided the basis of the much-publicized Viking missions, whose main objective was to determine the possibility of extraterrestrial life on Mars. More recently, with the dramatic changes in international politics, ambitious joint manned missions between the United States and the Soviet Union have been proposed to be launched in the early 21st century. In light of these exciting developments, the Spacecraft Design course, which was newly established at UCLA under NASA/USRA sponsorship, has developed its curriculum around a design project: the synthesis of an unmanned Martian landing probe. The students are required to conceive a preliminary design of a small spacecraft that is capable of landing at a designated site, collecting soil samples, and then returning the samples to orbit. The goal of the project is to demonstrate the feasibility of such a mission. This preliminary study of an interplanetary exploration mission has shown the feasibility of such a mission. The students have learned valuable lessons about the complexity of spacecraft design, even though the mission is relatively simple.

Source record↗
DOE OSTI2025

Optimizing the optimizer for physics-informed neural networks and Kolmogorov-Arnold networks

Physics-Informed Neural Networks (PINNs) have revolutionized the computation of PDE solutions by integrating partial differential equations (PDEs) into the neural network’s training process as soft constraints, becoming an important component of the scientific machine learning (SciML) ecosystem. More recently, physics-informed Kolmogorv-Arnold networks (PIKANs) have also shown to be effective and comparable in accuracy with PINNs. In their current implementation, both PINNs and PIKANs are mainly optimized using first-order methods like Adam, as well as quasi-Newton methods such as BFGS and its low-memory variant, L-BFGS. However, these optimizers often struggle with highly nonlinear and non-convex loss landscapes, leading to challenges such as slow convergence, local minima entrapment, and (non)degenerate saddle points. In this study, we investigate the performance of Self- Scaled BFGS (SSBFGS), Self-Scaled Broyden (SSBroyden) methods and other advanced quasi-Newton schemes, including BFGS and L-BFGS with different line search strategies. These methods dynamically rescale updates based on historical gradient information, thus enhancing training efficiency and accuracy. We systematically compare these optimizers – using both PINNs and PIKANs – on key challenging PDEs, including the Burgers, Allen-Cahn, Kuramoto-Sivashinsky, Ginzburg-Landau, and Stokes equations. Additionally, we evaluate the performance of SSBFGS and SSBroyden for Deep Operator Network (DeepONet) architectures, demonstrating their effectiveness for data-driven operator learning. Our findings provide state-of-the-art results with orders-of-magnitude accuracy improvements without the use of adaptive weights or any other enhancements typically employed in PINNs. More broadly, our work reveal insights into the effectiveness of quasi-Newton optimization strategies in significantly improving the convergence and accurate generalization of PINNs and PIKANs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

COVID-19 dynamics across the US: A deep learning study of human mobility and social behavior

This paper presents a deep learning framework for epidemiology system identification from noisy and sparse observations with quantified uncertainty. The proposed approach employs an ensemble of deep neural networks to infer the time-dependent reproduction number of an infectious disease by formulating a tensor-based multi-step loss function that allows us to efficiently calibrate the model on multiple observed trajectories. The method is applied to a mobility and social behavior-based SEIR model of COVID-19 spread. The model is trained on Google and Unacast mobility data spanning a period of 66 days, and is able to yield accurate future forecasts of COVID-19 spread in 203 US counties within a time-window of 15 days. Interestingly, a sensitivity analysis that assesses the importance of different mobility and social behavior parameters reveals that attendance of close places, including workplaces, residential, and retail and recreational locations, has the largest impact on the effective reproduction number. Furthermore, the model enables us to rapidly probe and quantify the effects of government interventions, such as lock-down and re-opening strategies. Taken together, the proposed framework provides a robust workflow for data-driven epidemiology model discovery under uncertainty and produces probabilistic forecasts for the evolution of a pandemic that can judiciously provide information for policy and decision making. All codes and data accompanying this manuscript are available at https://github.com/PredictiveIntelligenceLab/DeepCOVID19.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

STSR-INR: Spatiotemporal super-resolution for multivariate time-varying volumetric data via implicit neural representation

Implicit neural representation (INR) has surfaced as a promising direction for solving different scientific visualization tasks due to its continuous representation and flexible input and output settings. We present STSR-INR, an INR solution for generating simultaneous spatiotemporal super-resolution for multivariate time-varying volumetric data. Inheriting the benefits of the INR-based approach, STSR-INR supports unsupervised learning and permits data upscaling with arbitrary spatial and temporal scale factors. Unlike existing GAN- or INR-based super-resolution methods, STSR-INR focuses on tackling variables or ensembles and enabling joint training across datasets of various spatiotemporal resolutions. Here we achieve this capability via a variable embedding scheme that learns latent vectors for different variables. In conjunction with a modulated structure in the network design, we employ a variational auto-decoder to optimize the learnable latent vectors to enable latent-space interpolation. To combat the slow training of INR, we leverage a multi-head strategy to improve training and inference speed with significant speedup. We demonstrate the effectiveness of STSR-INR with multiple scalar field datasets and compare it with conventional tricubic+linear interpolation and state-of-the-art deep-learning-based solutions (STNet and CoordNet).

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2024

Women’s Health in Spaceflight: Life Beyond Low Earth Orbit

Historically, only 75 women have flown in space and while this inequity has been recently addressed with astronaut candidates about 50% female, research defining female biological responses to spaceflight remain limited. The NASA Artemis Campaign aims to land the first woman on the Moon for purposes of scientific discovery, technology advancement, and learning how to live and work on another world in preparation for human missions to Mars. The need to understand how sex and gender affect a wide range of physiological functions, impacting numerous health outcomes is critical. The purpose of this chapter is to summarize recent findings in women’s health in spaceflight, past studies examining female mammalian responses to spaceflight and highlight the need for additional studies to help reduce risk and enhance countermeasure development specific to female astronauts. The promise of artificial intelligence approaches for advancing the pace of research is discussed with the caveat that, at present, fundamental research on women’s health in space and sex-specificity of response to spaceflight stressors is not sufficiently robust to achieve this goal.

spaceflight↗
DOE OSTI2026

Final DOE-ASR Report for the Project “Using LASSO to bridge the gap between model and observations and to learn about atmospheric convection”

Atmospheric convection spans a wide range of spatial and temporal scales and involves complex interactions with the surrounding dynamic and thermodynamic environment, particularly over tropical continental regions. These processes remain a major source of uncertainty in weather and climate models, including persistent biases in the diurnal cycle of convective precipitation that directly affect estimates of climate sensitivity. Addressing these challenges requires the combined use of high-resolution observations and cloud-resolving modeling frameworks. In this context, the DOE Atmospheric Radiation Measurement (ARM) program’s Large-Eddy Simulation ARM Symbiotic Simulation and Observation (LASSO) activity provides a powerful platform that pairs comprehensive observations with numerical simulations to enable process-level understanding of atmospheric convection. Within this context, this Research and Development Partnership Pilot (RDPP) project was designed to initiate and expand DOE ARM/ASR research capacity at minority-serving institutions, while advancing scientific understanding of convective processes over the Amazon rainforest. Consistent with the RDPP mission, the project emphasized partnership development, training, and workforce capacity building alongside exploratory research activities. On the scientific side, the project produced two peer-reviewed journal articles, and one manuscript currently under review (see list in section 3.1). Together, these studies combine long-term ARM observations and cloud-resolving and convection-permitting modeling to investigate the environmental controls on the shallow-to-deep convective transition during the Amazon wet season. The results demonstrate the central role of early-day moisture preconditioning and large-scale dynamical forcing in regulating isolated deep convection, provide mechanistic insight into convective evolution, and establish physically informed modeling frameworks for future sensitivity experiments. These scientific outcomes are described in sections 2.1 to 2.3 and were disseminated in 8 conference presentations (see section 3.2) and 5 invited talks (see section 3.3), reflecting broad engagement with our community. Equally important, the project achieved its RDPP capacity-building objectives (see section 2.4). A sustained research partnership was established among the University of Maryland, Baltimore County (UMBC), Morgan State University (MSU), and Howard University (HU), and extended to include collaboration with Pacific Northwest National Laboratory (PNNL). The project organized multiple multi-day training events focused on ARM data, LASSO simulations, and quantitative analysis methods, directly engaging students, postdoctoral researchers, and faculty across institutions. These activities broadened participation in ASR research and led to independent adoption of LASSO workflows by students beyond the immediate project team. Finally, the project successfully positioned the participating institutions to pursue future DOE research. Preliminary scientific results, coupled with strengthened partnerships and technical capacity, enabled the submission of follow-on proposals to DOE ASR funding opportunities. In this way, the project fulfilled the RDPP goal of seeding durable research capacity and laying the foundation for larger-scale, sustained engagement with DOE ARM and ASR programs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Accelerating Collective Communication in Data Parallel Training across Deep Learning Frameworks

This work develops new techniques within Horovod, a generic communication library supporting data parallel training across deep learning frameworks. In particular, we improve the Horovod control plane by implementing a new coordination scheme that takes advantage of the characteristics of the typical data parallel training paradigm, namely the repeated execution of collectives on the gradients of a fixed set of tensors. Using a caching strategy, we execute Horovod’s existing coordinator-worker logic only once during a typical training run, replacing it with a more efficient decentralized orchestration strategy using the cached data and a global intersection of a bitvector for the remaining training duration. Next, we introduce a feature for end users to explicitly group collective operations, enabling finer grained control over the communication buffer sizes. To evaluate our proposed strategies, we conduct experiments on a world-class supercomputer — Summit. We compare our proposals to Horovod’s original design and observe 2x performance improvement at a scale of 6000 GPUs; we also compare them against tf.distribute and torch.DDP and achieve 12% better and comparable performance, respectively, using up to 1536 GPUs; we compare our solution against BytePS in typical HPC settings and achieve about 20% better performance on a scale of 768 GPUs. Finally, we test our strategies on a scientific application (STEMDL) using up to 27,600 GPUs (the entire Summit) and show that we achieve a near-linear scaling of 0.93 with a sustained performance of 1.54 exaflops (with standard error +- 0.02) in FP16 precision.

Romero, Joshua↗
NASA NTRS2022

Moon to Mars (M2M) Habitation Considerations: A Snap Shot As of January 2022

The following NASA Technical Memorandum (TM) is intended to provide a snapshot in time of NASA’s current considerations (ground rules and assumptions, functional allocations, logistics) for habitation systems for the lunar surface (non-roving) and Mars transits. As NASA continues to refine the reference designs to meet the needs of an evolving architecture, it is expected that this information will also be updated as a result. Where appropriate, relevant publicly released documents will be referenced to provide further detail. NASA’s human lunar exploration plan under the Artemis program calls for achieving the goal of sending the first woman and first person of color to the surface of the Moon in the mid- 2020s and working toward sustainable exploration by the end of the decade. Working with both commercial and international partners, NASA will establish a permanent human presence on the Moon to uncover new scientific discoveries and lay the foundation for private companies to build a lunar economy. Longer duration missions on the lunar surface and in lunar orbit will also serve as a test bed for technologies to support future Mars exploration campaigns. The agency will use what we learn on the Moon to prepare for humanity's next giant leap – sending astronauts to Mars. NASA intends to establish a sustained lunar presence with the development of the Artemis Base Camp to prove technologies and capabilities that will one day enable humans to live and work on Mars, beginning with core elements including the Lunar Terrain Vehicle (LTV), the Pressurized Rover (PR), the lunar Surface Habitat (SH), power systems, and in-situ resource utilization (ISRU) systems. For in space operations and eventual transport of humans to Mars, NASA will utilize a Mars Transit Habitat (TH). Following deployment, the TH will complete a series of longer duration missions and shakedown testing while docked at Gateway, leveraging Gateway’s habitation redundancy for safety measures. Proposed Gateway-TH missions will far exceed the longest duration cislunar human missions to date. They will be the first operational readiness tests of our long-duration deep space systems, and of the split crew (two crew on the surface, two crew in space) operations that are vital to the approach for the first human Mars mission. Both the SH and TH are major architectural elements of NASA’s Moon to Mars (M2M) approach, each with very different concepts of operation. The SH is intended for use on the lunar surface as a home for astronauts, surface operations base, science facility, hub for communications, extravehicular activity (EVA) equipment repair site, waste processing facility, and supply hub. It serves as an enabler for a sustained surface presence and preparation for partial gravity operations during Mars missions. The SH will be designed to be self-sufficient for operations on the lunar surface. The SH will independently provide several functions, including its own power generation, energy storage capability, sleep quarters, hygiene areas, work areas, and dining areas. It will be capable of communicating with surface assets, orbital assets, and directly with Earth ground stations. It is planned to operate with two crew in the habitat for ~28- day stays with crew swap-outs in which the PR crew of two trades places with the habitat crew. During the swap-out, the habitat will nominally support four crew for a short period of time. For contingency scenarios, the habitat must also be capable of supporting four crew for up to 7 days. The TH will be designed to be capable of up to ~1,200-day Mars missions with the ability to carry all food and supplies needed to support a crew of four for this duration. An assumed Mars mission profile for the TH is to carry crew and supplies for ~850-day roundtrips between Earth and Mars orbit that allows 30-day stays on the Martian surface. To test the systems for this long journey, the TH will be used to extend the duration of missions at Gateway, enabling the orbiting outpost to be used as a Mars analog. These analog missions will be accomplished by attaching the TH to Gateway and conducting lunar surface operations from the TH. The TH may also need to perform free-flying shakedown missions to test out all systems prior to leaving for Mars. The habitat provides many critical functions including: a contingency airlock, crew quarters, galley, hygiene areas, safe haven capability, and science equipment. It can receive docked items from either axial end or on a radial port.

Habitat↗
NASA NTRSDate not supplied

GeoNEX-ML: A Machine Learning System for Geostationary Satellite Imagery

Improved capabilities of earth monitoring satellites are enabling a wide range of studies on the environmental effects of climate change, often leveraging the recent advancements in machine learning. At the same time, the new capabilities, including higher spatial resolution and temporal frequency, are expanding the amount of data generated at exponential rates. Further, a large majority of archived datasets generated by scientific processing is never used. This motivates the development of an efficient machine learning system for end-to-end processing of multi-level satellite datasets, from level 1 top of atmosphere observations to user friendly environmental variables of interest. Using current generation geostationary satellites GOES-16/17 (NOAA/NASA), Himawari-8/9 (JAXA), and GK-2A (Korea), we present an interchangeable set of machine models to perform spectral adjustment, physical model emulation, LEO-GEO emulation, and optical flow in a high performance computing environment. We use these tools to generate consistent virtual observations across sensors, perform atmospheric correction and cloud detection, and estimate land surface temperature and atmospheric winds. This approach aims to improve the robustness of remotely sensed data processing by learning from diverse sets of observations while enabling near real-time and on-demand capabilities.

Geostationary satellites↗
NASA NTRS2018

NASA's Space Launch System: Unprecedented Payload Capabilities

As part of a renewed focus on deep space exploration, NASA and its private sector and international partners are building a new super heavy-lift launch vehicle, the Space Launch System (SLS), as well as the new Orion crew vehicle, and upgrading launch facilities at Kennedy Space Center. Progress made on the Block 1 vehicle, as well as its expected performance metrics and fiscal support from the U.S. administration and Congress, have opened up additional manifest possibilities that the Agency continues to evaluate. Offering a combination of power, payload capacity and departure energy unmatched in contemporary boosters, the SLS family of launch vehicles features the world's most-proven propulsion system: solid rocket boosters and RS-25 main engines with a modified existing cryogenic in-space stage. The initial SLS configuration, Block 1, will deliver at least 26 metric tons (t) of payload to trans-lunar injection (TLI). The vehicle's flexible architecture will enable the rocket to evolve over the next decade to meet the most demanding deep space mission requirements. The second configuration, Block 1B, will deliver at least 34 to 40 t to TLI, depending on whether the crewed or cargo variant is selected. Although designed to facilitate human exploration of deep space, the vehicle also provides game-changing benefits for large science payloads and even harnesses excess capacity to provide small satellites with affordable access to deep space. For the first integrated mission of SLS and Orion, launching from Kennedy Space Center in fiscal year 2020, SLS Block 1 will send Orion on a 25.5-day mission to a distant retrograde lunar orbit with the primary objective to test and validate new systems and procedures. That first mission, called Exploration Mission-1 (EM-1), also has 13 6U-class CubeSat payloads manifested. Those payloads, which will carry out a variety of scientific experiments and technology demonstrations, will deploy in several locations along the trajectory after Orion has separated from SLS. Contractors and suppliers have made significant progress since last year manufacturing the Block 1 vehicle for EM-1. The upper stage and adapters are complete as are the four RS-25 engines. All other major components are constructed and being outfitted for flight. In fact, hardware for the second flight is currently being manufactured at locations across the United States. This paper will outline hardware, avionics and testing progress toward the first and second flights of SLS. Manifest opportunities for primary, co-manifested and secondary payloads will be discussed. An in-depth look at payload utilization and integration will be provided, as well as lessons learned from installing a secondary payload deployment system for EM-1.

Creech, Steve↗
DOE OSTI2022

Interpretable AI forecasting for numerical relativity waveforms of quasicircular, spinning, nonprecessing binary black hole mergers

We present a deep-learning artificial intelligence model (AI) that is capable of learning and forecasting the late-inspiral, merger and ringdown of numerical relativity waveforms that describe quasicircular, spinning, nonprecessing binary black hole mergers. We used the NRHybSur3dq8 surrogate model to produce train, validation and test sets of ℓ = |m| = 2 waveforms that cover the parameter space of binary black hole mergers with mass ratios q ≤ 8 and individual spins |s$^{z}_ {(1,2)}$| ≤ 0.8. These waveforms cover the time range t ∊ [-5000 M, 130 M], where t = 0M marks the merger event, defined as the maximum value of the waveform amplitude. We harnessed the ThetaGPU supercomputer at the Argonne Leadership Computing Facility to train our AI model using a training set of 1.5 million waveforms. We used 16 NVIDIA DGX A100 nodes, each consisting of 8 NVIDIA A100 Tensor Core GPUs and 2 AMD Rome CPUs, to fully train our model within 3.5 h. Our findings show that artificial intelligence can accurately forecast the dynamical evolution of numerical relativity waveforms in the time range t ∊ [-100 M, 130 M]. Sampling a test set of 190,000 waveforms, we find that the average overlap between target and predicted waveforms is ≳99% over the entire parameter space under consideration. We also combined scientific visualization and accelerated computing to identify what components of our model take in knowledge from the early and late-time waveform evolution to accurately forecast the latter part of numerical relativity waveforms. This work aims to accelerate the creation of scalable, computationally efficient and interpretable artificial intelligence models for gravitational wave astrophysics

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules

Abstract Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures. Training an accurate and comprehensive GCNN surrogate for molecular design requires large-scale graph datasets and is usually a time-consuming process. Recent advances in GPUs and distributed computing open a path to reduce the computational cost for GCNN training effectively. However, efficient utilization of high performance computing (HPC) resources for training requires simultaneously optimizing large-scale data management and scalable stochastic batched optimization techniques. In this work, we focus on building GCNN models on HPC systems to predict material properties of millions of molecules. We use HydraGNN, our in-house library for large-scale GCNN training, leveraging distributed data parallelism in PyTorch. We use ADIOS, a high-performance data management framework for efficient storage and reading of large molecular graph data. We perform parallel training on two open-source large-scale graph datasets to build a GCNN predictor for an important quantum property known as the HOMO-LUMO gap. We measure the scalability, accuracy, and convergence of our approach on two DOE supercomputers: the Summit supercomputer at the Oak Ridge Leadership Computing Facility (OLCF) and the Perlmutter system at the National Energy Research Scientific Computing Center (NERSC). We present our experimental results with HydraGNN showing (i) reduction of data loading time up to 4.2 times compared with a conventional method and (ii) linear scaling performance for training up to 1024 GPUs on both Summit and Perlmutter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗