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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A Multi-Branch Decoder Network Approach to Adaptive Temporal Data Selection and Reconstruction for Big Scientific Simulation Data

A key challenge in scientific simulation is that the simulation outputs often require intensive I/O and storage space to store the results for effective post hoc analysis. This article focuses on a quality-aware adaptive temporal data selection and reconstruction problem where the goal is to adaptively select simulation data samples at certain key timesteps in situ and reconstruct the discarded samples with quality assurance during post hoc analysis. This problem is motivated by the limitation of current solutions that a significant amount of simulation data samples are either discarded or aggregated during the sampling process, leading to inaccurate modeling of the simulated phenomena. Two unique challenges exist: 1) the sampling decisions have to be made in situ and adapted to the dynamics of the complex scientific simulation data; 2) the reconstruction error must be strictly bounded to meet the application requirement. To address the above challenges, we develop DeepSample , an error-controlled convolutional neural network framework, that jointly integrates a set of coherent multi-branch deep decoders to effectively reconstruct the simulation data with rigorous quality assurance. The results on two real-world scientific simulation applications show that DeepSample significantly outperforms other state-of-the-art methods on both sampling efficiency and reconstructed simulation data quality.

Zhang, Yang↗
DOE OSTI2021

Size-Dependent Onset of Nitric Acid Dissociation in Cs + ·(HNO 3 )(H 2 O) n =0–11 Clusters at 20 K

We report the water-mediated charge separation of nitric acid upon incorporation into size-selected Cs + ∙(HNO 3 )(H 2 O) n=0-11 clusters at 20 K. Dramatic spectral changes are observed in the range n=7-9 that are traced to the formation of many isomeric structures associated with intermediate transfer of the acidic proton to the water network. This transfer is complete by n=10, which exhibits much simpler vibrational band patterns consistent with those expected for a tri-coordinated hydronium ion (the Eigen motif) along with the NO stretching bands predicted for a hydrated NO 3 – anion that is directly complexed to the Cs + cation. Theoretical analysis of the n=10 spectrum indicates that the dissociated ions adopt a solvent-separated ion-pair configuration such that the Cs + and H 3 O + cations flank the NO 3 – anion in a microhydrated salt bridge. In conclusion, this charge separation motif is evidently assisted by the electrostatic stabilization of the product NO 3 – /H 3 O + ion pair by the proximal metal ion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Machine Learning for Mapping Multipactor Susceptibility in RF Systems: Capabilities and Generalization Constraints

Multipactor is a surface-driven electron avalanche phenomenon that degrades the performance and reliability of radio-frequency (RF) systems in particle accelerator and vacuum electronics applications. Multipactor behavior in a given device structure is conventionally assessed through susceptibility charts, which provide a parameter-space characterization of the instability. In this work, we assess the capabilities of machine-learning (ML) models to learn and predict such susceptibility charts and analyze the constraints governing their generalization across materials. Using a simulation-derived dataset spanning six distinct secondary-electron-yield material profiles in a canonical two-surface planar geometry, we train supervised regression models and artificial neural networks to predict the time-averaged electron growth rate, δavg, across the relevant parameter space. Model performance is evaluated using metrics that explicitly probe the structure of susceptibility charts, including Intersection over Union, Structural Similarity Index, and correlation analysis. Tree-based ensemble models outperform neural-network models in reconstructing susceptibility regions and in generalizing across material domains. Principal-component analysis reveals disjoint material feature distributions, indicating that the piecewise mode structure of multipactor susceptibility is difficult to represent with a single global model and that generalization is constrained by data coverage rather than by model complexity. An exhaustive reduced-coverage study further shows that sparse material-space coverage can yield mean performance in the same general range but producing large variability in the susceptibility-region overlap. These results clarify the capabilities of ML-based surrogate models for parameter-space characterization of multipactor discharge. They also provide guidance for their appropriate use in RF system design.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Fail-Safe Logic Design Strategies Within Modern FPGA Architectures

Fail-safe computing refers to computing systems that revert to a non-operational safe state when a fault occurs. In this paper, we investigate a circuit level technique as mitigation for single event upsets (SEUs) and fault injection attacks on field programmable gate arrays (FPGAs), and analyze the effectiveness of the technique as a fail-safe monitor for an encryption algorithm. The propagation of fault effects through FPGA primitives including lookup tables (LUTs) and programmable interconnect points (PIPs) is assessed within an FPGA architecture created using an open source tool, and validated using fault injection experiments on an FPGA. The analysis reveals additional vulnerabilities exist within reconfigurable architectures over those in equivalent fail-safe application specific integrated circuit (ASIC), thus requiring a more elaborate network of redundant circuits and checking logic. The configuration memory bits (CMBs), which configure routing and designate logic functions within the LUTs of the FPGA, add complexity to fail-safe design strategies by introducing additional fault conditions and fault propagation paths. A resource-efficient fail-safe circuit design technique called DEsign for Fail-safe in reCONfigurable systems (DEFCON) is proposed. The benefits and limitations associated with DEFCON are described in the context of fault injection experiments carried out as simulations and in FPGA hardware.

Bhakta, Priya A. [Univ. of New Mexico, Albuquerque↗
DOE OSTI2020

Computing water flow through complex landscapes – Part 2: Finding hierarchies in depressions and morphological segmentations

Depressions – inwardly draining regions of digital elevation models – present difficulties for terrain analysis and hydrological modeling. Analogous “depressions” also arise in image processing and morphological segmentation, where they may represent noise, features of interest, or both. Here we provide a new data structure – the depression hierarchy – that captures the full topologic and topographic complexity of depressions in a region. We treat depressions as networks in a way that is analogous to surface-water flow paths, in which individual sub-depressions merge together to form meta-depressions in a process that continues until they begin to drain externally. This hierarchy can be used to selectively fill or breach depressions or to accelerate dynamic models of hydrological flow. Complete, well-commented, open-source code and correctness tests are available on GitHub and Zenodo.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Real-Time event reconstruction for Nuclear Physics Experiments using Artificial Intelligence

Charged track reconstruction is a critical task in nuclear physics experiments, enabling the identification and analysis of particles produced in high-energy collisions. Machine learning (ML) has emerged as a powerful tool for this purpose, addressing the challenges posed by complex detector geometries, high event multiplicities, and noisy data. Traditional methods rely on pattern recognition algorithms like the Kalman filter, but ML techniques, such as neural networks, graph neural networks (GNNs), and recurrent neural networks (RNNs), offer improved accuracy and scalability. By learning from simulated and real detector data, ML models can identify and classify tracks, predict trajectories, and handle ambiguities caused by overlapping or missing hits. Moreover, ML-based approaches can process data in near-real-time, enhancing the efficiency of experiments at large-scale facilities like the Large Hadron Collider (LHC) and Jefferson Lab (JLAB). As detector technologies and computational resources evolve, ML-driven charged track reconstruction continues to push the boundaries of precision and discovery in nuclear physics. In these proceedings, we highlight advancements in charged track identification leveraging Artificial Intelligence within the CLAS12 detector, achieving a notable enhancement in experimental statistics compared to traditional methods. Additionally, we showcase real-time event reconstruction capabilities, including the inference of charged particle properties, such as momentum, direction, and species identification, at speeds matching data acquisition rates. These innovations enable the extraction of physics observables directly from the experiment in real-time.

Gavalian, Gagik (ORCID:0000000267385457)↗
DOE OSTI2024

Tracking animal movements via collaborative acoustic telemetry networks: Multiscale habitat use, phenology, and management insights

Abstract Estuaries support diverse fish and invertebrate communities, including resident species that rely on estuarine habitats year‐round and transient migratory species. The unique movement patterns of these animals connect habitats within and far beyond the estuary and are integrally linked to fisheries management objectives. With a focus on Chesapeake Bay, this study leveraged data from collaborative acoustic telemetry networks in the northwest Atlantic to assess habitat use and phenology of movements for seven species of fish (cownose rays, dusky sharks, smooth dogfish, alewife, striped bass, common carp, and blue catfish) and one invertebrate (horseshoe crabs). A total of 288 acoustically tagged individuals were detected >3.2 million times (6,743 to 2,095,717 detections per species) on receivers across ~20.5 degrees of latitude spanning the North American Atlantic seaboard from Florida, USA, to New Brunswick, Canada. Common metrics of movement and phenology grouped these species as resident (common carp, blue catfish, horseshoe crabs), primarily resident in estuaries (juvenile striped bass), and coastal migrant (cownose rays, dusky sharks, smooth dogfish, alewife); maximum distance traveled varied by three orders of magnitude among these species. Further analysis of phenology for coastal migrants elucidated the timing and duration of these species' use of Chesapeake Bay. Collectively, movements linked habitats within Chesapeake Bay and connected the estuary to coastal ecosystems both to the north (e.g., alewife) and south (e.g., cownose rays), creating networks of fisheries management jurisdictions that varied in complexity and identified opportunities for enhancement to current management or co‐management of some species. Our results elucidate the importance of estuaries to species with diverse movement behaviors, identify scales and pathways of habitat connectivity via animal movements, and highlight the utility of collaborative acoustic telemetry networks for quantifying movements relevant to both ecological research and fisheries management.

Livernois, Mariah C.↗
DOE OSTI2020

DEEP CELLULAR RECURRENT NEURAL ARCHITECTURE FOR EFFICIENT MULTIDIMENSIONAL TIME-SERIES DATA PROCESSING

Efficient processing of time series data is a fundamental yet challenging problem in pattern recognition. Though recent developments in machine learning and deep learning have enabled remarkable improvements in processing large scale datasets in many application domains, most are designed and regulated to handle inputs that are static in time. Many real-world data, such as in biomedical, surveillance and security, financial, manufacturing and engineering applications, are rarely static in time, and demand models able to recognize patterns in both space and time. Current machine learning (ML) and deep learning (DL) models adapted for time series processing tend to grow in complexity and size to accommodate the additional dimensionality of time. Specifically, the biologically inspired learning based models known as artificial neural networks that have shown extraordinary success in pattern recognition, tend to grow prohibitively large and cumbersome in the presence of large scale multi-dimensional time series biomedical data such as EEG. Consequently, this work aims to develop representative ML and DL models for robust and efficient large scale time series processing. First, we design a novel ML pipeline with efficient feature engineering to process a large scale multi-channel scalp EEG dataset for automated detection of epileptic seizures. With the use of a sophisticated yet computationally efficient time-frequency analysis technique known as harmonic wavelet packet transform and an efficient self-similarity computation based on fractal dimension, we achieve state-of-the-art performance for automated seizure detection in EEG data. Subsequently, we investigate the development of a novel efficient deep recurrent learning model for large scale time series processing. For this, we first study the functionality and training of a biologically inspired neural network architecture known as cellular simultaneous recurrent neural network (CSRN). We obtain a generalization of this network for multiple topological image processing tasks and investigate the learning efficacy of the complex cellular architecture using several state-of-the?art training methods. Finally, we develop a novel deep cellular recurrent neural network (CDRNN) architecture based on the biologically inspired distributed processing used in CSRN for processing time series data. The proposed DCRNN leverages the cellular recurrent architecture to promote extensive weight sharing and efficient, individualized, synchronous processing of multi-source time series data. Experiments on a large scale multi-channel scalp EEG, and a machine fault detection dataset show that the proposed DCRNN offers state-of-the-art recognition performance while using substantially fewer trainable recurrent units.

Vidyaratne, Lasitha S.↗
DOE OSTI2023

Few-Shot Learning Enables Population-Scale Analysis of Leaf Traits in Populus trichocarpa

Plant phenotyping is typically a time-consuming and expensive endeavor, requiring large groups of researchers to meticulously measure biologically relevant plant traits, and is the main bottleneck in understanding plant adaptation and the genetic architecture underlying complex traits at population scale. In this work, we address these challenges by leveraging few-shot learning with convolutional neural networks to segment the leaf body and visible venation of 2,906 Populus trichocarpa leaf images obtained in the field. In contrast to previous methods, our approach (a) does not require experimental or image preprocessing, (b) uses the raw RGB images at full resolution, and (c) requires very few samples for training (e.g., just 8 images for vein segmentation). Traits relating to leaf morphology and vein topology are extracted from the resulting segmentations using traditional open-source image-processing tools, validated using real-world physical measurements, and used to conduct a genome-wide association study to identify genes controlling the traits. In this way, the current work is designed to provide the plant phenotyping community with (a) methods for fast and accurate image-based feature extraction that require minimal training data and (b) a new population-scale dataset, including 68 different leaf phenotypes, for domain scientists and machine learning researchers. All of the few-shot learning code, data, and results are made publicly available.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

The mechanics of plant morphogenesis

Understanding the mechanism by which patterned gene activity leads to mechanical deformation of cells and tissues to create complex forms is a major challenge for developmental biology. Plants offer advantages for addressing this problem because their cells do not migrate or rearrange during morphogenesis, which simplifies analysis. We synthesize results from experimental analysis and computational modeling to show how mechanical interactions between cellulose fibers translate through wall, cell, and tissue levels to generate complex plant tissue shapes. Genes can modify mechanical properties and stresses at each level, though the values and pattern of stresses differ from one level to the next. Here, the dynamic cellulose network provides elastic resistance to deformation while allowing growth through fiber sliding, which enables morphogenesis while maintaining mechanical strength.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Hypernetwork Science: From Multidimensional Networks to Computational Topology

As data structures and mathematical objects used for complex systems modeling, hypergraphs sit nicely poised between on the one hand the world of network models, and on the other that of higher-order mathematical abstractions from algebra, lattice theory, and topology. They are able to represent complex systems interactions more faithfully than graphs and networks, while also being some of the simplest classes of systems representing topological structures as collections of multidimensional objects connected in a particular pattern. In this paper we discuss the role of (undirected) hypergraphs in the science of complex networks, and provide a mathematical overview of the core concepts needed for hypernetwork modeling, including duality and the relationship to bicolored graphs, quantitative adjacency and incidence, the nature of walks in hypergraphs, and available topological relationships and properties. We close with a brief discussion of two example applications: biomedical databases for disease analysis, and domain-name system (DNS) analysis of cyber data.

Joslyn, Cliff A.↗
DOE OSTI2022

Antiviral Strategies Against SARS-CoV-2: A Systems Biology Approach

The unprecedented scientific achievements in combating the COVID-19 pandemic reflect a global response informed by unprecedented access to data. We now have the ability to rapidly generate a diversity of information on an emerging pathogen and, by using high-performance computing and a systems biology approach, we can mine this wealth of information to understand the complexities of viral pathogenesis and contagion like never before. These efforts will aid in the development of vaccines, antiviral medications, and inform policymakers and clinicians. Here we detail computational protocols developed as SARS-CoV-2 began to spread across the globe. They include pathogen detection, comparative structural proteomics, evolutionary adaptation analysis via network and artificial intelligence methodologies, and multiomic integration. These protocols constitute a core framework on which to build a systems-level infrastructure that can be quickly brought to bear on future pathogens before they evolve into pandemic proportions.

Teixeira Prates, Erica↗
DOE OSTI2025

Computational insights into hydrogen adsorption energies on medium-entropy oxides

High entropy oxides (HEOs) have emerged as promising catalysts for several important chemical transformations including alkane activation. Hydrogen adsorption energy (HAE) has been used as a key descriptor for many reactions including methane C–H activation and hydrogen evolution reactions. Hence, understanding the relationship between HAEs and the surface chemistry of HEO surfaces could lay the foundation for meaningful correlations among methane C–H activation, HAE, and the complex, local environment of HEO surfaces. Here, we used a medium-entropy oxide as a prototypical system – Mg 0.25 Ni 0.25 Cu 0.25 Zn 0.25 O with a rock-salt structure – to interrogate these relationships. We sampled 2000 different surfaces of its (100) plane and calculated the HAEs at randomly chosen surface O sites using density functional theory (DFT). Our analysis of the 2000 data points reveals that the HAEs at the surface O sites are significantly influenced by the local environment around the adsorption sites, particularly the nature of the metal atom directly below the surface O site where H adsorbs. After comparing several popular graph-neural-network-based machine learning models, we found that the DimeNet++ model performed best achieving satisfactory accuracy in predicting HAEs for both Mg 0.25 Ni 0.25 Cu 0.25 Zn 0.25 O and slightly varied compositions. Our work underscores the promise of such models and the need for further refinement to address the complexity of HEOs.

Song, Haohong [Vanderbilt Univ., Nashville, TN (Un↗
DOE OSTI2021

Topological Machine Learning Methods for Power System Responses to Contingencies: Preprint

While deep learning tools, coupled with the emerging machinery of topological data analysis, are proven to deliver various performance gains in a broad range of applications, from image classification to biosurveillance to blockchain fraud detection, their utility in areas of high societal importance such as power system modeling and, particularly, resilience quantification in the energy sector yet remain untapped. To provide fast acting synthetic regulation and contingency reserve services to the grid while having minimal disruptions on customer quality of service, we propose a new topologybased system that depends on neural network architecture for impact metrics classification and prediction in power systems. This novel topology-based system allows one to evaluate the impact of three power system contingency types, namely, in conjunction with transmission lines, transformers, and transmission lines combined with transformers. We show that the proposed new neural network architecture equipped with local topological measures facilitates both more accurate classification of unserved load as well as the amount of unserved load. In addition, we are able to learn complex relationships between electrical properties and local topological measurements on the simulated response to contingencies for NREL-SIIP power system.

graph theory↗
DOE OSTI2021

Toward a Seamless Integration of Computing, Experimental, and Observational Science Facilities: A Blueprint to Accelerate Discovery

The Department of Energy, Office of Science operates world-leading facilities for experimental, observational, and computational science. DOE supercomputing facilities will reach performance at the scale of ExaFLOPs in the coming years, enabling new vistas of scale and precision for large scale simulations and data analysis. Experimental scientific facilities are undergoing similar upgrades that will lead to higher data rates and correspondingly larger computational demands, and will increase the need for near-real-time processing and resilient support for more complex workflows. A transformation of science is underway, with workloads at supercomputing facilities increasingly driven by this explosion of data from instruments and experimental facilities, as well as the accelerating use of Artificial Intelligence (AI) as a tool for scientific discovery. A seamless integration of computing, networking, instruments, and experimental facilities is required to support these emerging workloads and open up a new frontier of U.S. leadership in scientific discovery. We propose to accomplish this by providing frictionless access to the ASCR supercomputing facilities. We describe our vision of combining the power of ASCR supercomputers and networking infrastructure into an integrated scalable fabric, available to end user scientists via interfaces that aim to automate and simplify access to high performance computing systems. This will enable unprecedented computational science capabilities for experimental and observational facilities, and will create new opportunities to combine large simulations and modeling with experimental facility data analysis. This blueprint for creating an integrated network of computational and experimental facilities will provide an enriched discovery environment and open doors for new scientific communities to access the DOE’s world-leading computing and networking capabilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Characterizing Signatures of Geothermal Exploration Data with Machine Learning Techniques: An Application to the Nevada Play Fairway Analysis

We are introducing machine learning methods to the play fairway analysis to generate geothermal potential maps to support the evaluation of geothermal resource potential and the exploration for undiscovered blind geothermal systems in the Nevada Great Basin region. Our project aims to identify new ways to combine the play fairway data and empirically organize relationships between feature weights and labels in an improved workflow. As a means of doing this, we introduce machine learning methods to evaluate the influence of certain geological and geophysical features/feature sets in predicting geothermal favorability. This report highlights promising approaches based on supervised and unsupervised learning methods. First, we demonstrate a filter method applied to supervised classification modeling. The supervised filter method is based on permutation analysis to evaluate every possible feature combination/drop out scenario and rank feature influence based on the performance variance of supervised classification models. Additionally, we present an unsupervised factor analysis based on principal component analysis coupled with a semi-supervised kmeans clustering algorithm. This analysis allows us to identify the optimal number of groups/clusters for training sites and structural settings to identify feature patterns including correlation, variance, and latent and dominant feature relationships. The results from these methods offer a promising avenue for identifying favorable sources of predictive information to identify the locations of blind geothermal systems and furthering our understanding of complex geothermal feature and label relationships in the Great Basin region and beyond.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Machine learning analysis of RB-TnSeq fitness data predicts functional gene modules in Pseudomonas putida KT2440

ABSTRACT There is growing interest in engineering Pseudomonas putida KT2440 as a microbial chassis for the conversion of renewable and waste-based feedstocks, and metabolic engineering of P. putida relies on the understanding of the functional relationships between genes. In this work, independent component analysis (ICA) was applied to a compendium of existing fitness data from randomly barcoded transposon insertion sequencing (RB-TnSeq) of P. putida KT2440 grown in 179 unique experimental conditions. ICA identified 84 independent groups of genes, which we call fModules (“functional modules”), where gene members displayed shared functional influence in a specific cellular process. This machine learning-based approach both successfully recapitulated previously characterized functional relationships and established hitherto unknown associations between genes. Selected gene members from fModules for hydroxycinnamate metabolism and stress resistance, acetyl coenzyme A assimilation, and nitrogen metabolism were validated with engineered mutants of P. putida . Additionally, functional gene clusters from ICA of RB-TnSeq data sets were compared with regulatory gene clusters from prior ICA of RNAseq data sets to draw connections between gene regulation and function. Because ICA profiles the functional role of several distinct gene networks simultaneously, it can reduce the time required to annotate gene function relative to manual curation of RB-TnSeq data sets. IMPORTANCE This study demonstrates a rapid, automated approach for elucidating functional modules within complex genetic networks. While Pseudomonas putida randomly barcoded transposon insertion sequencing data were used as a proof of concept, this approach is applicable to any organism with existing functional genomics data sets and may serve as a useful tool for many valuable applications, such as guiding metabolic engineering efforts in other microbes or understanding functional relationships between virulence-associated genes in pathogenic microbes. Furthermore, this work demonstrates that comparison of data obtained from independent component analysis of transcriptomics and gene fitness datasets can elucidate regulatory-functional relationships between genes, which may have utility in a variety of applications, such as metabolic modeling, strain engineering, or identification of antimicrobial drug targets.

09 BIOMASS FUELS↗
DOE OSTI2021

The deep-DRT: A deep neural network approach to deconvolve the distribution of relaxation times from multidimensional electrochemical impedance spectroscopy data

Electrochemical impedance spectroscopy (EIS) is an experimental technique ubiquitously used to study electrochemical systems. However, conventional EIS data interpretation through physical and equivalent circuit models is challenging because physical models are problem-specific, and equivalent circuits are often just lumped-element analogs lacking physical meaning. The distribution of relaxation times (DRT) has emerged as a complementary approach to resolve these issues. One drawback of conventional DRT deconvolution is that the EIS data is understood to be (only) a function of frequency (i.e. 1D data) and deconvolved accordingly. This work proposes a novel deconvolution method based on deep neural networks (DNNs), allowing the analysis of multidimensional EIS spectra to bridge data dependency on both frequencies and experimental conditions. Two particularly appealing traits of the deep-DRT method developed in this article are that neither regularization nor specific spacing on the state variables defining the experiment are required. Finally, leveraging DNN to examine complex EIS spectra and their dependence on experimental conditions, this work opens a new research direction in the area of EIS analysis and DRT deconvolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗