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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,621 records · Page 90

Optimizing Asynchronous Multi-Level Checkpoint/Restart Configurations with Machine Learning

With the emergence of versatile storage systems, multi-level checkpointing (MLC) has become a common approach to gain efficiency. However, multi-level checkpoint/restart can cause enormous I/O traffic on HPC systems. To use multilevel checkpointing efficiently, it is important to optimize check-point/restart configurations. Current approaches, namely modeling and simulation, are either inaccurate or slow in determining the optimal configuration for a large scale system. In this paper, we show that machine learning models can be used in combination with accurate simulation to determine the optimal checkpoint configurations. We also demonstrate that more advanced techniques such as neural networks can further improve the performance in optimizing checkpoint configurations.

checkpoint-restart↗

Influence of injection mode on transport properties in kilometer-scale three-dimensional discrete fracture networks

We investigate how the choice of injection mode impacts transport properties in kilometer-scale three-dimensional discrete fracture networks (DFN). The choice of injection mode, resident and flux-weighted, is designed to mimic different physical phenomena. It has been hypothesized that solute plumes injected under resident conditions evolve to behave similarly to solutes injected under flux-weighted conditions. Previously, computational limitations have prohibited the large-scale simulations required to investigate this hypothesis. We investigate this hypothesis by using a high-performance DFN suite, dfnWorks, to simulate flow in kilometer-scale three-dimensional DFNs based on fractured granite at the Forsmark site in Sweden, and adopt a Lagrangian approach to simulate transport therein. Results show that after traveling through a pre-equilibrium region, both injection methods exhibit linear scaling of the first moment of travel time and power law scaling of the breakthrough curve with similar exponents, slightly larger than 2. Lastly, the physical mechanisms behind this evolution appear to be the combination of in-network channeling of mass into larger fractures, which offer reduced resistance to flow, and in-fracture channeling, which results from the topology of the DFN.

42 ENGINEERING↗

Dynamic Diketoenamine Crosslinking Unlocks Vinyl Polymer Vitrimers From β ‐Triketone Chemistry

Covalent adaptable networks (CANs) offer a compelling strategy to unite the mechanical robustness of thermosets with the reprocessability of thermoplastics, yet achieving simultaneous durability, processability, and true recyclability remains challenging. We introduce diketoenamine (DKE) vitrimers derived from β-triketone methacrylate monomers and demonstrate how rational monomer design dictates network processability, viscoelasticity, and recyclability. By systematically varying the spacer length between the β-triketone (TK) moiety and the polymer backbone, we identify a key structure–property relationship that dictates vitrimer behavior. Networks bearing TK pendants minimally displaced from the backbone suppress creep but exhibit limited stress relaxation, whereas extended spacers yield lower glass transition temperatures, higher effective crosslink densities, and efficient stress dissipation, enabling optical transparency and reprocessability. Extending this platform to ultra-high molecular-weight prepolymers introduces physical entanglements as secondary crosslinks, further enhancing dimensional stability without compromising processability. Both mechanical and chemical recycling validate the closed-loop circularity of these materials. Furthermore, these results establish TK methacrylates as a versatile platform for designing high-performance vitrimers that integrate durability, reprocessability, and true closed-loop recyclability.

closed-loop recyclability↗

Neuromorphic Graph Algorithms

Graph algorithms enable myriad large-scale applications including cybersecurity, social network analysis, resource allocation, and routing. The scalability of current graph algorithm implementations on conventional computing architectures are hampered by the demise of Moore’s law. We present a theoretical framework for designing and assessing the performance of graph algorithms executing in networks of spiking artificial neurons. Although spiking neural networks (SNNs) are capable of general-purpose computation, few algorithmic results with rigorous asymptotic performance analysis are known. SNNs are exceptionally well-motivated practically, as neuromorphic computing systems with 100 million spiking neurons are available, and systems with a billion neurons are anticipated in the next few years. Beyond massive parallelism and scalability, neuromorphic computing systems offer energy consumption orders of magnitude lower than conventional high-performance computing systems. We employ our framework to design and analyze new spiking algorithms for shortest path and dynamic programming problems. Our neuromorphic algorithms are message-passing algorithms relying critically on data movement for computation. For fair and rigorous comparison with conventional algorithms and architectures, which is challenging but paramount, we develop new models of data-movement in conventional computing architectures. This allows us to prove polynomial-factor advantages, even when we assume a SNN consisting of a simple grid-like network of neurons. To the best of our knowledge, this is one of the first examples of a rigorous asymptotic computational advantage for neuromorphic computing.

97 MATHEMATICS AND COMPUTING↗

A self-supervised robotic system for autonomous contact-based spatial mapping of semiconductor properties

Integrating robotically driven contact-based material characterization techniques into self-driving laboratories can enhance measurement quality, reliability, and throughput. While deep learning models support robust autonomy, current methods lack reliable pixel-precision positioning and require extensive labeled data. To overcome these challenges, we propose an approach for building self-supervised autonomy into contact-based robotic systems that teach the robot to follow domain expert measurement principles at high throughputs. We demonstrate the performance of this approach by autonomously driving a 4-DOF robotic probe for 24 hours to characterize semiconductor photoconductivity at 3025 uniquely predicted poses across a gradient of drop-casted perovskite film compositions, achieving throughputs of more than 125 measurements per hour. Spatially mapping photoconductivity onto each drop-casted film reveals compositional trends and regions of inhomogeneity, valuable for identifying manufacturing defects. With this self-supervised neural network–driven robotic system, we enable high-precision and reliable automation of contact-based characterization techniques at high throughputs, thereby allowing measurement of previously inaccessible yet important semiconductor properties for self-driving laboratories.

Science & Technology - Other Topics↗

Selenium Nanocomposite Cathode with Long Cycle Life for Rechargeable Lithium‐Selenium Batteries

Abstract Selenium (Se) is a potential cathode material for high energy density rechargeable lithium batteries. In this study, a binder‐free Se‐carbon nanotube (CNT) composite electrode has been prepared by a facile chemical method. At initial state, Se is present in the form of branched nanowires with a diameter of <150 nm and a length of 1–2 μm, interwoven with CNTs. After discharge and re‐charge, the Se nanowires are converted to nanoparticles embedded in the CNT network. This synthesis method provides a path for fabricating the Se cathodes with controllable mass loading and thickness. By studying the composite electrodes with different Se loading and thickness, we found that the electrode thickness has a critical impact on the distribution of Se during repeated cycling. Promising cycling performance was achieved in thin electrodes with high Se loading. The composite electrode with 23 μm thickness and 60 % Se loading shows a high initial capacity of 537 mAh g −1 and stable cycling performance with a capacity of 401 mAh g −1 after 500 cycles at 1 C rate. This study reports a synthesis strategy to obtain Se/CNT composite cathode with long cycle life for rechargeable Li−Se batteries.

Cui, Yi↗

Scalable FPGA Accelerator for Deep Convolutional Neural Networks with Stochastic Streaming

Here, FPGA-based heterogeneous computing platform, due to its extreme logic reconfigurability, emerges to be a strong contender as computing fabric in modern AI. As a result, various FPGA-based accelerators for deep CNN—the key driver of modern AI—have been proposed due to their advantages of high performance, reconfigurability, and fast development round, etc. In general, the consensus among researchers is that, although FPGA-based accelerator can achieve much higher energy efficiency, its raw computing performance lags behind when compared with GPUs with similar logic density. In this paper, we develop an alternative methodology to efficiently implement CNNs with FPGAs that outperform GPUs in terms of both power consumption and performance. Our key idea is to design a scalable hardware architecture and circuit design for large-scale CNNs that leverages a stochastic-based computing principle. Specifically, there are three major performance advantages. First, all key components of our deep learning CNN are designed and implemented to compute stochastically, thus achieving excellent computing performance and energy efficiency. Second, because our proposed CNN architecture enables a stream-mode computing, all of its stages can process even the partial results from preceding stages, therefore not incurring unnecessary latency due to data dependency. Finally, our FPGA-based deep CNN also provides a superior hardware scalability when compared with conventional FPGA implementations by reducing the bandwidth requirement between layers. The results show that our proposed CNN architecture significantly outperforms all previous FPGA-based deep CNN implementation approaches. It achieves 1.58x more GOPS, 6.42x more GOPS/Slice, and 10.92x more GOPS/W when compared with state-of-the-art CNN architecture. The top-5 accuracy of stochastic VGG-16 CNN is 86.77 percent with 18.91 fps frame rate.

97 MATHEMATICS AND COMPUTING↗

Resilience of the Electric Grid Through Trustable IoT-Coordinated Assets

The electricity grid has evolved from a physical system to a cyberphysical system with digital devices that perform measurement, control, communication, computation, and actuation. The increased penetration of distributed energy resources (DERs) including renewable generation, flexible loads, and storage provides extraordinary opportunities for improvements in efficiency and sustainability. However, they can introduce new vulnerabilities in the form of cyberattacks, which can cause significant challenges in ensuring grid resilience. We propose a framework in this paper for achieving grid resilience through suitably coordinated assets including a network of Internet of Things devices. A local electricity market is proposed to identify trustable assets and carry out this coordination. Situational Awareness (SA) of locally available DERs with the ability to inject power or reduce consumption is enabled by the market, together with a monitoring procedure for their trustability and commitment. With this SA, we show that a variety of cyberattacks can be mitigated using local trustable resources without stressing the bulk grid. Multiple demonstrations are carried out using a high-fidelity cosimulation platform, real-time hardware-in-the-loop validation, and a utility-friendly simulator.

distributed energy resources↗

Software-defined network for end-to-end networked science at the exascale

Domain science applications and workflow processes are currently forced to view the network as an opaque infrastructure into which they inject data and hope that it emerges at the destination with an acceptable Quality of Experience. There is little ability for applications to interact with the network to exchange information, negotiate performance parameters, discover expected performance metrics, or receive status/troubleshooting information in real time. The work presented here is motivated by a vision for a new smart network and smart application ecosystem that will provide a more deterministic and interactive environment for domain science workflows. The Software-Defined Network for End-to-end Networked Science at Exascale (SENSE) system includes a model-based architecture, implementation, and deployment which enables automated end- to-end network service instantiation across administrative domains. An intent based interface allows applications to express their high-level service requirements, an intelligent orchestrator and resource control systems allow for custom tailoring of scalability and real-time responsiveness based on individual application and infrastructure operator requirements. This allows the science applications to manage the network as a first-class schedulable resource as is the current practice for instruments, compute, and storage systems. Deployment and experiments on production networks and testbeds have validated SENSE functions and performance. Emulation based testing verified the scalability needed to support research and education infrastructures. Key contributions of this work include an architecture definition, reference implementation, and deployment. This provides the basis for further innovation of smart network services to accelerate scientific discovery in the era of big data, cloud computing, machine learning and artificial intelligence.

47 OTHER INSTRUMENTATION↗

Stability measurements of the radio science system at the 34-m high-efficiency antennas

From 1991 to 1993 the fractional frequency stability of the operational Radio Science System was measured at DSS's 15, 45, and 65. These stations are designed to have the most stable uplink and downlink equipment in the Deep Space Network (DSN). Some measurements were performed when the antenna was moving and the frequency was ramped. The stability, including contributions of all elements in the station except for the antenna and the hydrogen maser, was measured to be 0.3 to 1.3 x 10(exp -15) when the frequency was fixed, and 0.6 to 6.0 x 10(exp -15) when the frequency was ramped (sample interval, 1000 sec). Only one measurement out of fifteen exceeded specification. In all other cases, when previous measurements on the antenna and the hydrogen maser were added, a total system stability requirement of 5.0 x 10(exp -15) as met. In addition, ambient temperature was found to cause phase variation in the measurements at a rate of 5.5 deg of phase per deg C.

Pham, T. T.↗

Detection Performance of Upgraded "Polished Panel" Optical Receiver Concept on the Deep-Space Network's 34 Meter Research Antenna

The development and demonstration of a "polished panel" optical receiver concept on the 34 meter research antenna of the Deep Space Network (DSN) has been the subject of recent papers. This concept would enable simultaneous reception of optical and microwave signals by retaining the original shape of the main reflector for microwave reception, but with the aluminum panels polished to high reflectivity to enable focusing of optical signal energy as well. A test setup has been installed on the DSN's 34 meter research antenna at Deep Space Station 13 (DSS-13) of NASA's Goldstone Communications Complex in California, and preliminary experimental results have been obtained. This paper describes the results of our latest efforts to improve the point-spread function (PSF) generated by a custom polished panel, in an attempt to reduce the dimensions of the PSF, thus enabling more precise tracking and improved detection performance. The design of the new mechanical support structure and its operation are described, and the results quantified in terms of improvements in collected signal energy and optical communications performance, based on data obtained while tracking the planet Jupiter with the 34 meter research antenna at DSS-13.

photon-bucket receiver↗

Software-Defined Network for End-to-end Networked Science at the Exascale

Domain science applications and workflow processes are currently forced to view the network as an opaque infrastructure into which they inject data and hope that it emerges at the destination with an acceptable Quality of Experience. There is little ability for applications to interact with the network to exchange information, negotiate performance parameters, discover expected performance metrics, or receive status/troubleshooting information in real time. The work we presen here is motivated by a vision for a new smart network and smart application ecosystem that will provide a more deterministic and interactive environment for domain science workflows. The Software-Defined Network for End-to-end Networked Science at Exascale (SENSE) system includes a model-based architecture, implementation, and deployment which enables automated end-to-end network service instantiation across administrative domains. An intent based interface allows applications to express their high-level service requirements, an intelligent orchestrator and resource control systems allow for custom tailoring of scalability and real-time responsiveness based on individual application and infrastructure operator requirements. This allows the science applications to manage the network as a first-class schedulable resource as is the current practice for instruments, compute, and storage systems. Deployment and experiments on production networks and testbeds have validated SENSE functions and performance. Emulation based testing verified the scalability needed to support research and education infrastructures. Key contributions of this work include an architecture definition, reference implementation, and deployment. This provides the basis for further innovation of smart network services to accelerate scientific discovery in the era of big data, cloud computing, machine learning and artificial intelligence.

97 MATHEMATICS AND COMPUTING↗

Predicting future well performance for environmental remediation design using deep learning

Here in this study, we developed a deep learning (DL) framework with a multi-channel three-dimensional convolutional neural network (MC3D-CNN) to predict well performance and thereby assist future environmental remediation design. Such prediction of extraction well performance at designated locations is critical for configuring pump-and-treat (P&T) well network design and operation, setting reasonable target closure dates for overall remedying, and estimating remedy costs. The framework is developed with operational and monitoring data routinely collected during P&T remedy operations, including well extraction and injection rates as well as in situ contaminant concentrations. Traditionally, the collected data were rarely used for purposes other than assessing past well performance and the accuracy of the conceptual site model. However, recent advances in data-driven computational approaches enable better use of the large datasets to inform future well performance, enhance site characterization, and improve remediation planning. In this study, we established a DL framework to integrate transient three-dimensional contaminant plumes and multiple aquifer properties (e.g., hydraulic conductivity and hydrostratigraphic maps) to identify characteristic patterns controlling and representing extraction well mass recovery, aiming at providing future mass recovery estimates for existing wells and candidate wells at any proposed locations. We evaluated our framework by using a realistic synthetic dataset generated from a well-calibrated flow and transport model used in the 200 West Area of the U.S. Department of Energy’s Hanford Site in southeastern Washington state. The multi-channel feature in our framework allows integration of various types and temporal densities of training datasets for DL model development. Overall, we found that the trained DL model achieved an accuracy of over 90% in ranking extraction well performance in validation datasets, and over 80% in predicting high-performance-ranking well locations. This data-informed approach provides a flexible tool to support adaptive site management, streamline decision-making, and potentially reduce remediation time and costs. Our DL framework can be used as a filtering tool to improve the current P&T network optimization design by reducing the number of candidate well locations.

54 ENVIRONMENTAL SCIENCES↗

Psychophysiological Sensing and State Classification for Attention Management in Commercial Aviation

Attention-related human performance limiting states (AHPLS) can cause pilots to lose airplane state awareness (ASA), and their detection is important to improving commercial aviation safety. The Commercial Aviation Safety Team found that the majority of recent international commercial aviation accidents attributable to loss of control inflight involved flight crew loss of airplane state awareness, and that distraction of various forms was involved in all of them. Research on AHPLS, including channelized attention, diverted attention, startle / surprise, and confirmation bias, has been recommended in a Safety Enhancement (SE) entitled "Training for Attention Management." To accomplish the detection of such cognitive and psychophysiological states, a broad suite of sensors has been implemented to simultaneously measure their physiological markers during high fidelity flight simulation human subject studies. Pilot participants were asked to perform benchmark tasks and experimental flight scenarios designed to induce AHPLS. Pattern classification was employed to distinguish the AHPLS induced by the benchmark tasks. Unimodal classification using pre-processed electroencephalography (EEG) signals as input features to extreme gradient boosting, random forest and deep neural network multiclass classifiers was implemented. Multi-modal classification using galvanic skin response (GSR) in addition to the same EEG signals and using the same types of classifiers produced increased accuracy with respect to the unimodal case (90 percent vs. 86 percent), although only via the deep neural network classifier. These initial results are a first step toward the goal of demonstrating simultaneous real time classification of multiple states using multiple sensing modalities in high-fidelity flight simulators. This detection is intended to support and inform training methods under development to mitigate the loss of ASA and thus reduce accidents and incidents.

Harrivel, Angela R.↗

Accelerating k-NN Algorithm with Hybrid MPI and OpenSHMEM

Machine Learning algorithms are benefiting from the continuous improvement of programming models, including MPI, MapReduce and PGAS. k-Nearest Neighbors (k-NN) algorithm is a widely used machine learning algorithm, applied to supervised learning tasks such as classification. Several parallel implementations of k-NN have been proposed in the literature and practice. However, on high-performance computing systems with high-speed interconnects, it is important to further accelerate existing designs of the k-NN algorithm through taking advantage of scalable programming models. To improve the performance of k-NN on large-scale environment with InfiniBand network, this paper proposes several alternative hybrid MPI+OpenSHMEM designs and performs a systemic evaluation and analysis on typical workloads. The hybrid designs leverage the one-sided memory access to better overlap communication with computation than the existing pure MPI design, and propose better schemes for efficient buffer management. The implementation based on k-NN program from MaTEx with MVAPICH2-X (Unified MPI+PGAS Communication Runtime over InfiniBand) shows up to 9.0% time reduction for training KDD Cup 2010 workload over 512 cores, and 27.6% time reduction for small workload with balanced communication and computation. Experiments of running with varied number of cores show that our design can maintain good scalability.

Lin, Jian↗

Learning nonlinear operators in latent spaces for real-time predictions of complex dynamics in physical systems

Abstract Predicting complex dynamics in physical applications governed by partial differential equations in real-time is nearly impossible with traditional numerical simulations due to high computational cost. Neural operators offer a solution by approximating mappings between infinite-dimensional Banach spaces, yet their performance degrades with system size and complexity. We propose an approach for learning neural operators in latent spaces, facilitating real-time predictions for highly nonlinear and multiscale systems on high-dimensional domains. Our method utilizes the deep operator network architecture on a low-dimensional latent space to efficiently approximate underlying operators. Demonstrations on material fracture, fluid flow prediction, and climate modeling highlight superior prediction accuracy and computational efficiency compared to existing methods. Notably, our approach enables approximating large-scale atmospheric flows with millions of degrees, enhancing weather and climate forecasts. Here we show that the proposed approach enables real-time predictions that can facilitate decision-making for a wide range of applications in science and engineering.

97 MATHEMATICS AND COMPUTING↗

Accurate and uncertainty-aware multi-task prediction of HEA properties using prior-guided deep Gaussian processes

Surrogate modeling techniques have become indispensable in accelerating the discovery and optimization of high-entropy alloys (HEAs), especially when integrating computational predictions with sparse experimental observations. This study systematically evaluates the training and testing performance of four prominent surrogate models—conventional Gaussian processes (cGP), Deep Gaussian processes (DGP), encoder-decoder neural networks for multi-output regression and eXtreme Gradient Boosting (XGBoost)—applied to a hybrid dataset of experimental and computational properties of the 8-component HEA system Al-Co-Cr-Cu-Fe-Mn-Ni-V. We specifically assess their capabilities in predicting correlated material properties, including yield strength, hardness, modulus, ultimate tensile strength, elongation, and average hardness under dynamic/quasi-static conditions, alongside auxiliary computational properties. The comparison highlights the strengths of hierarchical deep modeling approaches in handling heteroscedastic, heterotopic, and incomplete data commonly encountered in materials science. Our findings illustrate that combined surrogate models such as DGPs infused with machine-learned priors outperform other surrogates by effectively capturing inter-property correlations and by assimilating prior knowledge. This enhanced predictive accuracy positions the combined surrogate models as powerful tools for robust and data-efficient materials design.

36 MATERIALS SCIENCE↗

Enhanced magnetostriction through dilute Ce doping of Fe-Ga

Doping of magnetostrictive galfenol (Fe 82 Ga 18 , in at.%) with rare-earth elements significantly enhances magnetostriction, with the largest gains achieved in textured melt-spun ribbons. Here, it is demonstrated that even extremely dilute Ce, as little as 65 ppm, can double the magnetostrictive response of galfenol when coupled with an appropriate heat treatment. This improvement is correlated with a compression of the host lattice, both of which reach their maximum extent at the calculated solubility limit of Ce in in body-centered cubic (bcc) galfenol, ~ 50 ppm. Beyond this point, excess Ce segregates into CeGa 2 , which forms an interdendritic network throughout the sample at high Ce levels and cannot be resolutionized through heat treatments. These findings point to the importance of solubility limits (i.e., equilibrium thermodynamics) in determining appropriate doping levels or heat treatment couples to optimize magnetostrictive performance, confirming that overdoping is actively detrimental to both material properties and cost.

36 MATERIALS SCIENCE↗