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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Dyn$\mathrm{AMO}$: Multi-agent reinforcement learning for dynamic anticipatory mesh optimization with applications to hyperbolic conservation laws

Here we introduce DynAMO, a reinforcement learning paradigm for Dynamic Anticipatory Mesh Optimization. Adaptive mesh refinement is an effective tool for optimizing computational cost and solution accuracy in numerical methods for partial differential equations. However, traditional adaptive mesh refinement approaches for time-dependent problems typically rely only on instantaneous error indicators to guide adaptivity. As a result, standard strategies often require frequent remeshing to maintain accuracy. In the DynAMO approach, multi-agent reinforcement learning is used to discover new local refinement policies that can anticipate and respond to future solution states by producing meshes that deliver more accurate solutions for longer time intervals. By applying DynAMO to discontinuous Galerkin methods for the linear advection and compressible Euler equations in two dimensions, we demonstrate that this new mesh refinement paradigm can outperform conventional threshold-based strategies while also generalizing to different mesh sizes, remeshing and simulation times, and initial conditions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Accurate prediction of global-density-dependent range-separation parameters based on machine learning

In this work, we develop an accurate and efficient XGBoost machine learning model for predicting the global-density-dependent range-separation parameter, ωGDD, for long-range corrected functional (LRC)-ωPBE. This ωGDDML model has been built using a wide range of systems (11 466 complexes, ten different elements, and up to 139 heavy atoms) with fingerprints for the local atomic environment and histograms of distances for the long-range atomic correlation for mapping the quantum mechanical range-separation values. The promising performance on the testing set with 7046 complexes shows a mean absolute error of 0.001 117 a0−1 and only five systems (0.07%) with an absolute error larger than 0.01 a0−1, which indicates the good transferability of our ωGDDML model. In addition, the only required input to obtain ωGDDML is the Cartesian coordinates without electronic structure calculations, thereby enabling rapid predictions. LRC-ωPBE(ωGDDML) is used to predict polarizabilities for a series of oligomers, where polarizabilities are sensitive to the asymptotic density decay and are crucial in a variety of applications, including the calculations of dispersion corrections and refractive index, and surpasses the performance of all other popular density functionals except for the non-tuned LRC-ωPBE. Finally, LRC-ωPBE (ωGDDML) combined with (extended) symmetry-adapted perturbation theory is used in calculating noncovalent interactions to further show that the traditional ab initio system-specific tuning procedure can be bypassed. The present study not only provides an accurate and efficient way to determine the range-separation parameter for LRC-ωPBE but also shows the synergistic benefits of fusing the power of physically inspired density functional LRC-ωPBE and the data-driven ωGDDML model.

Chemistry↗
DOE OSTI2022

A Framework for Inverse Prediction Using Functional Response Data

Inverse prediction models have commonly been developed to handle scalar data from physical experiments. However, it is not uncommon for data to be collected in functional form. When data are collected in functional form, it must be aggregated to fit the form of traditional methods, which often results in a loss of information. For expensive experiments, this loss of information can be costly. In this study, we introduce the functional inverse prediction (FIP) framework, a general approach which uses the full information in functional response data to provide inverse predictions with probabilistic prediction uncertainties obtained with the bootstrap. The FIP framework is a general methodology that can be modified by practitioners to accommodate many different applications and types of data. We demonstrate the framework, highlighting points of flexibility, with a simulation example and applications to weather data and to nuclear forensics. Results show how functional models can improve the accuracy and precision of predictions.

42 ENGINEERING↗
DOE OSTI2025

Deep learning model for fast, science-based forecasting of fluid migration along faults in geologic carbon storage scenarios

Effective long-term geologic storage depends on robust site selection and credible, science-based forecasting of subsurface behavior to ensure storage integrity. For this work, we develop a deep learning–based reduced-order model (ROM) to quantify potential carbon dioxide (CO₂) and brine migration through geological faults. The ROM combines a Transformer model for binary classification and a Stacked Ensemble for regression, trained on a comprehensive dataset generated from 1400 physics-based reservoir simulations. Key geologic and operational parameters—including fault geometry, reservoir structure, and injection conditions—were systematically varied to capture a wide range of fluid migration scenarios. The ROM accurately predicts the onset of migration, cumulative migration volumes of both CO₂ and brine, and associated migration rates, as compared to an independent set of validation simulations, while significantly reducing computational cost compared to traditional simulation methods. Model performance was evaluated across diverse fault configurations, revealing that shallow reservoir geometry and fault angle are among the most influential factors governing migration behavior. Sensitivity analysis using SHapley Additive exPlanations (SHAP) provided interpretability, revealing distinct patterns in how geological and operational features drive transient versus cumulative migration outcomes. The ROM’s ability to rapidly simulate fault migration scenarios enables efficient sensitivity analyses, scenario evaluations, and decision support for site selection and monitoring design. This approach enhances the safety, scalability, and long-term operational performance of geologic carbon storage (GCS) systems by providing a robust, interpretable tool for predicting subsurface fluid migration and assessing fault-related migration potential.

42 ENGINEERING↗
DOE OSTI2023

Effective permeability of an immiscible fluid in porous media determined from its geometric state

Based on the phenomenological extension of Darcy's law, two-fluid flow is dependent on a relative permeability function of saturation only that is process or path dependent with an underlying dependency on pore structure and wettability. For applications (fuel cells to underground CO 2 storage), it is imperative to determine the effective phase permeability relationships where the traditional approach is based on the inverse modeling of time-consuming experiments. The underlying reason is that the fundamental upscaling step from pore to Darcy scale, which links the pore structure of the porous medium to the continuum hydraulic conductivities, is not solved. Herein, we develop an artificial neural network (ANN) that relies on fundamental geometrical relationships to determine the mechanical energy dissipation during creeping immiscible two-fluid flow. Finally, the developed ANN is based on a prescribed set of state variables based on physical insights that predict the effective permeability of 4500 unseen pore-scale geometrical states with R 2 = 0.98.

42 ENGINEERING↗
DOE OSTI2025

Nuclear Data Adjustment for Nonlinear Applications in the OECD/NEA WPNCS SG14 Benchmark -- A Bayesian Inverse UQ-based Approach for Data Assimilation

The Organization for Economic Cooperation and Development (OECD) Working Party on Nuclear Criticality Safety (WPNCS) proposed a benchmark exercise to assess the performance of current nuclear data adjustment techniques applied to nonlinear applications and experiments with low correlation to applications. This work introduces Bayesian Inverse Uncertainty Quantification (IUQ) as a method for nuclear data adjustments in this benchmark, and compares IUQ to the more traditional methods of Generalized Linear Least Squares (GLLS) and Monte Carlo Bayes (MOCABA). Posterior predictions from IUQ showed agreement with GLLS and MOCABA for linear applications. When comparing GLLS, MOCABA, and IUQ posterior predictions to computed model responses using adjusted parameters, we observe that GLLS predictions fail to replicate computed response distributions for nonlinear applications, while MOCABA shows near agreement, and IUQ uses computed model responses directly. We also discuss observations on why experiments with low correlation to applications can be informative to nuclear data adjustments and identify some properties useful in selecting experiments for inclusion in nuclear data adjustment. Performance in this benchmark indicates potential for Bayesian IUQ in nuclear data adjustments.

FOS: Computer and information sciences↗
DOE OSTI2024

Regional Real-Time PV Spinning Reserve Estimator

Curtailed photovoltaic (PV) generation is a zero-marginal-cost spinning reserve that can be used for a number of active power control services. Unlike traditional spinning reserve providers, however, i.e., fossil-fueled generators, which have well-defined operating characteristics, e.g., available headroom or potential high limit (PHL), PV plants have by nature variable and uncertain operating characteristics. To ensure the effective coordination between PV plants and the system operator during an active power control event, accurate knowledge of the PV PHL is essential. It ensures that enough headroom is reserved by the PV plants to deliver the award services in real time and informs feasible dispatch decisions made by the market operator. To tackle this challenge, a novel reference-control grouping-based PV plant reserve estimation method has been proposed by the National Renewable Energy Laboratory under past projects funded by the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy Solar Energy Technologies Office. The estimation method separates inverters within a plant into two groups: a control group and a reference group. While the reference group is reserved to operate at its PHL, the control group can be curtailed to provide the grid services. Real-time outputs from the reference inverters are used to estimate the PHL for the whole plant based on the ratio between capacities of the reference group and of the plant. This work further enhances the methodology by (1) improving the model accuracy through machine learning; (2) automating the reference inverter selection through correlation analysis; (3) considering estimation look-ahead windows; and (4) applying to regional spinning reserve estimation. Significant performance improvement has been observed based on real-world data collected by CAISO, Southern Company, and Terabase Energy. Compared with the original scaling method, the newly proposed machine learning-based approach reduces the estimation errors by 30% and 13% at the plant level and region level, respectively. Results obtained from this project are intended to be used by grid operators, market operators, balancing authorities, and PV plant owners and operators to facilitate PV participation in ancillary service markets. Regulators, policymakers, and system planners can also consider the results of this work in their decision-making processes. In addition to the performance improvement on the existing reference-control based grouping method, we also investigated how the variability of PV generation from a single PV inverter can be used to represent the variability of PV generation at the plant level.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Photovoltaic Analysis and Response Support (PARS) Platform for Solar Situational Awareness and Resiliency Services

The project's primary objective is to develop a digital-twin based Photovoltaic (PV) Analysis and Response Support (PARS) platform, which aims to provide real-time situational awareness and optimal response plans. This platform is designed to enhance the performance of hybrid PV systems, making them competitive with or even superior to conventional generation resources. The PARS platform enabled the project team to develop and evaluate an extensive suite of grid support functionalities for the hybrid PV systems to enhance grid performance, across key areas including visibility, dispatchability, security, resilience, and reliability. Given the global push toward achieving 100% clean energy by 2035, there is a significant increase in the integration of inverter-based resources (IBRs) throughout the energy grid. Effectively managing the inherent variability and uncertainty associated with IBRs is crucial for ensuring cost-effectiveness, reliability, and security in both the main grid and islanded microgrids. Constrained to a limited array of IEEE test systems or standard feeder models, traditional IBR modeling struggles to assimilate new field data, accurately reflect system dynamics, and adapt to the evolving energy landscape. In our project, we embraced a Digital Twin (DT) strategy for crafting the PARS platform. A digital twin acts as a precise virtual counterpart of a physical system, built on historical data and continuously honed with real-time insights. This enables the high-fidelity DT to accurately mirror current system operations and forecast future scenarios. Consequently, the PARS platform becomes an ideal environment for testing and refining monitoring, control, power, and energy management algorithms designed to boost hybrid PV system performance. The defining feature of the PARS platform, distinguishing it from other advanced simulation tools, is its exceptional adaptability. This is achieved by employing actual network topologies and utilizing real-time field data for fine-tuning and calibration, ensuring a close emulation of real-world conditions. The project deliverables include: 1) High-fidelity IBR models and tools for real-time parameterization, utilizing real-time field measurements to refine IBR models for enhanced accuracy and performance; 2) Grid-forming and Grid-following capabilities to deliver resilience services, including blackstart, voltage and frequency support, cold-load pick-up, power reserves, and three-phase load balancing across grid-connected and microgrid settings; 3) Machine learning-based forecasting tools and methods for generating synthetic data and topologies, creating diverse and realistic simulation environments for evaluating varied operational scenarios; 4) Advanced microgrid power and energy management algorithms for optimizing the integration and operation of PV, storage, and demand response resources within both feeder and community scales. The power grid data sets are provided by four utility companies in North Carolina and the New York Power Administration. Acting as industry advisors, our industry partners communicated stakeholder needs and regulatory standards to the research teams, aiding technology transfer by incorporating the developed methodologies into their daily operations. This collaboration ensures that the PARS platform, functioning as a power system digital twin, enhances our understanding of IBR dynamic behaviors and enables the development and evaluation of IBR control functions that match or exceed the capabilities of conventional synchronous generators.

14 SOLAR ENERGY↗
DOE OSTI2023

WHONDRS River Corridor Sediment and Water Geochemistry and In Situ Sensor Data from Machine-Learning-Informed Sites across the Contiguous United States (v6)

This dataset supports a broader study examining hyporheic zone respiration rates to improve predictive models at a contiguous United States (CONUS) scale. The CONUS-Scale Model-Sample Study (CM) was designed following ICON (integrated, coordinated, open, and networked) principles to facilitate a model-experiment (ModEx) iteration approach, leveraging crowdsourced sampling across the CONUS. New machine learning models were created every month to guide sampling locations. Data from the resulting samples were used to test and rebuild the machine learning models for the next round of sampling guidance. Sampling began in April 2022 and ended in October 2023. In addition to the widely distributed CONUS sites, a more spatially focused sampling occurred in the Yakima River Basin, WA in summer 2022. Data from this more spatially intensive sampling occurred under the label “Second Spatial Study (SSS)” and were also included in the machine learning models. Other data types collected from SSS that were not part of CM were published in a separate data package (https://data.ess-dive.lbl.gov/view/doi:10.15485/1969566). This data package was originally published in February 2023. It was updated in June 2023 (v2; new and modified files); December 2023 (v3; new and modified files); June 2024 (v4; new and modified files); April 2024 (v5; new and modified files); and September 2025 (v6; modified files). See the change history section in the readme for more details. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. This dataset is comprised of two folders of field photos and videos, one folder of raw Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) data and one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) readme; (5) international generic sample number (IGSN) mapping file; (6) field protocols; (7) a subfolder with sample data; and (8) a subfolder with sensor data. The sample data subfolder contains (1) surface water and sediment dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data and averages; (2) surface water and sediment total nitrogen data and averages; (3) surface water major cations and anions and averages; (4) sediment grain size data; (5) sediment iron (II) data and averages; (6) wet sediment mass, dry sediment mass, water mass, and wet sediment volume in incubation and sediment ICR vials; (7) sediment incubation respiration rate data and averages; (8) normalized respiration rate data and averages; (9) methods codes; (10) sediment specific surface area; (11) sediment percent carbon and nitrogen; (12) sediment gravimetric moisture and averages; (15) sediment X-ray diffraction (XRD) data; (16) sediment adenosine triphosphate (ATP) and averages; (17) a subfolder with sediment incubation respiration data, scripts, and plots; (18) surface water and sediment FTICR methods; and (19) a subfolder of 9.4 Tesla (9.4T) FTICR-MS data. This folder contains five subfolders, one containing the sediment .xml data files, one containing the water .xml files, one containing the sediment CoreMS output files, one containing the water CoreMS output files, and the other containing instructions and scripts for processing the files in CoreMS (https://github.com/EMSL-Computing/CoreMS).The sensor data subfolder contains (1) a subfolder with miniDOT dissolved oxygen and temperature data and plots; (2) miniDOT dissolved oxygen and temperature summary data; and (3) miniDOT installation methods. All files are .csv, .pdf, .R, .xml, .d, .html, .Rmd, .py, .cal, .json, .jpg, .jpeg, .png, .mov, or .mp4. CORRECTION: Carbon and nitrogen content are reported as percentages. The current column headers "01395_C_percent_per_mg" and "01397_N_percent_per_mg" are incorrect. These should read "01395_C_percent" and "01397_N_percent" and will be corrected in the next version of this data package. We thank the United States Forest Service, Washington Department of Fish and Wildlife, Washington Department of Natural Resources, Cowiche Canyon Conservatory, Washington State Parks and Recreation Commission (Scientific Research Permit #210901), and the Confederated Tribes and Bands of the Yakama Nation for access to field locations where the samples labeled “SSS” were collected. We also thank the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview. WHONDRS consortium members were asked to provide any acknowledgments for the collection of samples labeled “CM” and the following is a list of acknowledgments that were submitted with their corresponding Site IDs: (MART) Research activities were conducted in part on the Wind River Experimental Forest within the Gifford Pinchot National Forest; (MP- 100379) Philadelphia is part of Lenapehoking, the ancestral homelands of the Lenape peoples; (MP-102398) Land surveyed is the ancestral homelands of the Nookhose'iinenno (Arapaho), Tsis tsis'tas (Cheyenne), and Nuuchu (Ute); (MP-100749 and MP- 100747) Georgia Coastal Ecosystem LTER, OCE-1832178; (SP-70 and SP-72) Eastern Shoshone, Shoshone-Bannock; (MP- 102944) Funded by Oregon Watershed Enhancement Board. On the traditional lands of the Confederated Tribes of the Siletz, Confederated Tribes of the Grand Rhonde, and the Clatsop-Nehalem Confederated Tribe; (MP- 100607) Holiday Creek is located on the traditional territory of the Monacan Indian Nation; (SP-45) Lafayette Blue Springs State Park; (MP-102420) NSF DEB-2016749; (MP-100019) New Hampshire Agriculture Experiment Station; (SP-35) Rayonier (land owner; https://www.rayonier.com/); (MP- 101276) US Department of Energy, Office of Science, Biological and Environmental Research, Subsurface Biogeochemical Research, Watershed Dynamics and Evolution SFA at ORNL; (MP- 103224) Watershed Dynamics and Evolution SFA at ORNL; (MP- 101584) Traditional lands of the Oceti Sakowin (Dakota, Lakota, Nakoda) and Anishinaabe Peoples.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Improving Protein–Ligand Interaction Modeling with cryo-EM Data, Templates, and Deep Learning in 2021 Ligand Model Challenge

Elucidating protein–ligand interaction is crucial for studying the function of proteins and compounds in an organism and critical for drug discovery and design. The problem of protein–ligand interaction is traditionally tackled by molecular docking and simulation, which is based on physical forces and statistical potentials and cannot effectively leverage cryo-EM data and existing protein structural information in the protein–ligand modeling process. In this work, we developed a deep learning bioinformatics pipeline (DeepProLigand) to predict protein–ligand interactions from cryo-EM density maps of proteins and ligands. DeepProLigand first uses a deep learning method to predict the structure of proteins from cryo-EM maps, which is averaged with a reference (template) structure of the proteins to produce a combined structure to add ligands. The ligands are then identified and added into the structure to generate a protein–ligand complex structure, which is further refined. The method based on the deep learning prediction and template-based modeling was blindly tested in the 2021 EMDataResource Ligand Challenge and was ranked first in fitting ligands to cryo-EM density maps. These results demonstrate that the deep learning bioinformatics approach is a promising direction for modeling protein–ligand interactions on cryo-EM data using prior structural information.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Improving Convection Trigger Functions in Deep Convective Parameterization Schemes Using Machine Learning

Abstract Deficiencies in convection trigger functions, used in deep convection parameterizations in General Circulation Models (GCMs), have critical impacts on climate simulations. A novel convection trigger function is developed using the machine learning (ML) classification model XGBoost. The large‐scale environmental information associated with convective events is obtained from the long‐term constrained variational analysis forcing data from the Atmospheric Radiation Measurement (ARM) program at its Southern Great Plains (SGP) and Manaus (MAO) sites representing, respectively, continental mid‐latitude and tropical convection. The ML trigger is separately trained and evaluated per site, and jointly trained and evaluated at both sites as a unified trigger. The performance of the ML trigger is compared with four convective trigger functions commonly used in GCMs: dilute convective available potential energy (CAPE), undilute CAPE, dilute dynamic CAPE (dCAPE), and undilute dCAPE. The ML trigger substantially outperforms the four CAPE‐based triggers in terms of the F 1 score metric, widely used to estimate the performance of ML methods. The site‐specific ML trigger functions can achieve, respectively, 91% and 93% F 1 scores at SGP and MAO. The unified trigger also has a 91% F 1 score, with virtually no degradation from the site‐specific training, suggesting the potential of a global ML trigger function. The ML trigger alleviates a GCM deficiency regarding the overprediction of convection occurrence, offering a promising improvement to the simulation of the diurnal cycle of precipitation. Furthermore, to overcome the black box issue of the ML methods, insights derived from the ML model are discussed, which may be leveraged to improve traditional CAPE‐based triggers.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Distributed-Memory Sparse Deep Neural Network Inference Using Global Arrays

Partitioned Global Address Space (PGAS) models exhibit tremendous promise in developing efficient and productive distributed-memory parallel applications. They have been used extensively in scientific computations due to conveniently offering a ``shared-memory''-like model and convenient interfaces that separate communication with synchronization. Traditionally, PGAS communication models have been applied to dense/contiguously distributed data, but most modern applications depict varied levels of sparsity. Existing PGAS models require certain adaptations to support distributed sparse computations, since associated computations often require matrix arithmetic, in addition to data movement. The Global Arrays toolkit from Pacific Northwest National Laboratory (PNNL) is one of the earliest PGAS models to combine one-sided data communication and distributed matrix operations and is still used in the popular NWChem quantum chemistry suite. Recently, we have expanded the Global Arrays toolkit to support common sparse operations, like sparse matrix-dense matrix multiplies (SpMM), sparse matrix-sparse matrix multiplication (SpGEMM) and Sampled Dense-Dense Matrix Multiplication (SDDMM). As it turns out, these operations are the bedrock of sparse Deep Learning (DL); sparse deep neural networks and Graph Neural Networks (GNNs) have gained increasing attention recently in achieving speedups on training and inference with reduced memory footprints. Unlike scientific applications in High Performance Computing (HPC), modern (distributed-memory capable) DL toolkits often rely on non-standardized and closed-source vendor software optimizations, creating challenges in software-hardware co-design at scale. Our goal is to support a variety of distributed-memory sparse matrix operations and helper functions in the newly created Sparse Global Arrays (SGA), such that it is possible to build portable and productive Machine Learning scenarios for algorithm/software and hardware codesign purposes. Contemporary data-parallel schemes for training/inference are undergoing a major overhaul since model replication limits scalability and causes resource inefficiencies. As such, we have adopted tensor parallelism in decomposing the model and inputs, to mitigate memory issues. Current implementation is built on top of MPI and uses CPUs to maximize the portability across the platforms.

Distributed computing, machine learning↗
DOE OSTI2025

Using the optimal combined index weight ratio to improve the probability of anomaly detection in big area additive manufacturing

Big Area Additive Manufacturing (BAAM) of composites requires significant time, energy, and material, so it is critical to reduce production inefficiencies to make functional parts without multiple iterations. Statistical process control coupled with Principal Component Analysis (PCA) is a powerful technique that provides a quick, computationally inexpensive, and intuitive way for operators to detect defects that form in a manufacturing process without massive datasets. Recently, a combined index that is a weighted sum of the Hotelling's T 2 and squared residual error statistics has been proposed that can be monitored in one chart, improving interpretation accuracy and simplicity. However, the literature does not offer a formal method to optimise the weights. Here, we introduce two new approaches to the traditional weight selection approach using simulated and BAAM image data. Approach 1 uses a theoretically motivated optimum inspired by probabilistic principal component analysis. Approach 2 systematically varies the ratio of the weights to find the optimum. We show that approach 1 delivers optimal anomaly detection performance in select cases while approach 2 fares better in practice. Surprisingly, we also show that choosing a more complex PCA model has a minimal negative impact on anomaly detection performance compared to a more simplistic model.

3-dimensional printing↗
DOE OSTI2022

Pseudonymization at Scale: OLCF’s Summit Usage Data Case Study

The analysis of vast amounts of data and the processing of complex computational jobs have traditionally relied upon high performance computing (HPC) systems, which offer reliable and efficient management of large-scale computational and data resources. Understanding these analyses’ needs is paramount for designing solutions that can lead to better science, and similarly, understanding the characteristics of the user behavior on those systems is important for improving user experiences on HPC systems. A common approach to gathering data about user behavior is to extract workload characteristics from system log data available only to system administrators. Recently at Oak Ridge Leadership Computing Facility (OLCF), however, we unveiled user behavior about the Summit supercomputer by collecting data from a user’s point of view with ordinary Unix commands.In this paper, we discuss the process, challenges, and lessons learned while preparing this dataset for publication and submission to an open data challenge. The original dataset contains personal identifiable information (PII) about the users of OLCF which needed be masked prior to publication, and we determined that anonymization, which scrubs PII completely, destroyed too much of the structure of the data to be interesting for the data challenge. We instead chose to pseudonymize the dataset, which reduced the linkability of the dataset to the users’ identities. Pseudonymization is significantly more computationally expensive than anonymization, and the size of our dataset, which is approximately 175 million lines of raw text, necessitated the development of a parallelized workflow that could be reused on different HPC machines. We demonstrate the scaling behavior of the workflow on two leadership class HPC systems at OLCF, and we show that we were able to bring the overall makespan time from an impractical 20+ hours on a single node down to around 2 hours. As a result of this work, we release the entire pseudonymized dataset and make the workflows and source code publicly available.

Maheshwari, Ketan↗
DOE OSTI2023

A flexible proton beam imaging energy spectrometer (PROBIES) for high repetition rate or single-shot high energy density (HED) experiments (invited)

The PROBIES diagnostic is a new, highly flexible, imaging and energy spectrometer designed for laser-accelerated protons. The diagnostic can detect low-mode spatial variations in the proton beam profile while resolving multiple energies on a single detector or more. When a radiochromic film stack is employed for “single-shot mode,” the energy resolution of the stack can be greatly increased while reducing the need for large numbers of films; for example, a recently deployed version allowed for 180 unique energy measurements spanning ~3 to 75 MeV with <0.4 MeV resolution using just 20 films vs 180 for a comparable traditional film and filter stack. When utilized with a scintillator, the diagnostic can be run in high-rep-rate (>Hz rate) mode to recover nine proton energy bins. Here, we also demonstrate a deep learning-based method to analyze data from synthetic PROBIES images with greater than 95% accuracy on sub-millisecond timescales and retrained with experimental data to analyze real-world images on sub-millisecond time-scales with comparable accuracy.

3D printing↗
DOE OSTI2020

Co-optimizing water-alternating-carbon dioxide injection projects using a machine learning assisted computational framework

In this report, a robust machine-learning-based computational framework that couples multi-layer neural network (MLNN) proxies and a multi-objective particle swarm optimizer (MOPSO) to design water-alternating-carbon dioxide injection (CO 2 -WAG) projects is presented. The proposed optimization protocol considers various objectives, including oil recovery and CO 2 storage volume. Expert MLNN systems are trained and employed as surrogate models of the high-fidelity compositional simulator in the optimization workflow. When multiple objective functions are considered, two approaches are employed to treat the objectives: the weighted sum method and the Pareto-front-based scheme. A field-scale implementation focusing on tertiary recovery in the Morrow B formation at Farnsworth Unit (FWU) is presented. The developed Pareto-optimal solutions indicate the maximal available oil production can be 1.64 × 10 7 barrels and maximal carbon storage can achieve 2.35 × 10 7 tons. Trade-offs factor is defined to divide the constructed Pareto front into 4 sections with the trade-off factors’ value ranges from 0.35 to 49.9. This work also compares the optimum solution found by the aggregative objective function and the solution repository covered by the Pareto front that considers the physical and operational constraints and reduces uncertainties involved by the multi-objective optimization process. Our comparison indicates multiple solutions exist to satisfy the objective criteria of the WAG design, and these results cannot be found using the traditional weighted sum method. The Pareto front solution can provide more options for project designers, but decisions regarding necessary trade-offs must be made using the solution repository to balance the project economics and CO 2 storage amount.

10 SYNTHETIC FUELS↗
DOE OSTI2024

Complex multicomponent spectrum analysis with Deep Neural Network

Here, in this paper, we present the use of deep neural networks to estimate physical parameters from complex optical emission spectra of the D β /H β transition. Specifically, we focus on estimating the radio frequency electric field vector of the lower hybrid wave and isotope ratio within the scrape-off-layer plasma of the WEST tokamak. Fitting the spectral data using a traditional non-linear least squares analysis requires many free parameters and is computationally expensive, rendering the data unusable for real-time control. By implementing relatively small neural networks, the physical parameters can be directly extracted from the spectral data with reasonable accuracy in a few milliseconds. The deep neural network prediction can serve as input for a reduced model using least-squares fitting or for real-time control. We show that deep neural networks can be an effective tool for analyzing complex multicomponent spectra, providing a speedup of more than 10 5 times compared to least residual analysis, with an accuracy of 0.5% for the isotope ratio, and 0.09 kV/cm and 0.38 kV/cm for the RF radial and poloidal electric field respectively.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

PRIMED for the Future: Purposing Raw Intake for Machine Learning-Enabled Detection

The COVID-19 pandemic demonstrated how a novel, elusive, and diffuse biological threat can engender uncertainty and misinformation, and it underscored the need for flexible analytical modalities agnostic to the identity of biological material. Yet even before the pandemic recognition of the limitations of the current, list-based approach, which focuses on known pathogens and biotoxins, and of the importance of agent-agnostic biodetection, was growing within the biosecurity community. In a 2018 report on “Biodefense in the Age of Synthetic Biology,” for example, the National Academy of Sciences stated that “an overreliance on the Select Agent List is a systematic weakness affecting many aspects of the United States’ current biodefense mitigation capability." More recently, a group of biodefense researchers proposed the identification and adoption of “bioagent-agnostic signatures (BASs)” as a way of detecting and characterizing not only existing agents but also novel ones, an approach they believe will “enable a more flexible and resilient biodefense posture." Indeed, the future of biodetection requires us to begin developing novel analytics that can identify anomalies and/or characteristics that indicate a potential threat, whether known or unknown, without looking for a specific signature that has been identified previously. To assess potential threats more rapidly, it is critical to develop agnostic artificial intelligence (AI)/machine learning (ML) systems that can be employed for real-time assessment of the nature and source of a perturbation. Such systems should be multiscale and multi-dimensional, integrating sensor data from a range of biological, chemical, and physical application spaces. Emerging deep learning (DL) models demonstrate exceptional promise for identification of discriminatory features within multi-dimensional datasets. DL models have the capacity to recognize and encode highly complex patterns in a wide range of input data modalities, including images, text, and biological/chemical/physical spectra. As such, they can execute a wide range of assessments and determinations that have traditionally required a human operator.

59 BASIC BIOLOGICAL SCIENCES↗