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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Multiobjective Hyperparameter Optimization for Deep Learning Interatomic Potential Training Using NSGA-II

Deep neural network (DNN) potentials are an emerging tool for simulation of dynamical atomistic systems, with the promise of quantum mechanical accuracy at speedups of 10000$\times$. As with other DNN methods, hyperparameters used during training can make a substantial difference in model accuracy, and optimal settings vary with dataset. To enable rapid tuning of hyperparameters for DNN potential training, we developed a scalable multiobjective optimization evolutionary algorithm for supercomputers and tested it on the Summit system at the Oak Ridge Leadership Computing Facility (OLCF). The multiobjective approach is required due to the coupling of two learned values defining the potential: the energy and force. Using a large-scale implementation of the NSGA-II algorithm adapted for training DNN potentials, we discovered several optimal multiobjective combinations, including best choices of activation functions, learning rate scaling scheme, and pairing of the two radial cutoffs used in the three dimensional descriptor function.

Coletti, Mark↗
DOE OSTI2024

Machine learning-guided design of direct methanol fuel cells with a platinum group metal-free cathode

Direct methanol fuel cells (DMFCs) offer a promising solution for clean electricity generation, particularly in small electronics and remote auxiliary power units. However, optimizing their efficiency and performance is challenging due to the complex interactions between various factors. Here, we present a novel approach that integrates experiments with machine learning to model and predict the performance of these fuel cells using atomically dispersed platinum group metal (PGM)-free catalysts at the cathode. Further, our machine learning models, trained on diverse input parameters, allow for the comprehensive optimization of DMFC performance prior to fabrication and testing. Through extensive experimental validation, we demonstrate that this data-driven approach accurately predicts key performance metrics, such as maximum power output and polarization curves. By combining our models with interpretable game-theory methods, we provide deep insights into the factors governing fuel cell performance, ultimately paving the way for the design of scalable and efficient DMFC technologies.

25 ENERGY STORAGE↗
DOE OSTI2024

EFIT-Prime: Probabilistic and physics-constrained reduced-order neural network model for equilibrium reconstruction in DIII-D

We introduce EFIT-Prime, a novel machine learning surrogate model for EFIT (Equilibrium FIT) that integrates probabilistic and physics-informed methodologies to overcome typical limitations associated with deterministic and ad hoc neural network architectures. EFIT-Prime utilizes a neural architecture search-based deep ensemble for robust uncertainty quantification, providing scalable and efficient neural architectures that comprehensively quantify both data and model uncertainties. Physically informed by the Grad–Shafranov equation, EFIT-Prime applies a constraint on the current density J tor and a smoothness constraint on the first derivative of the poloidal flux, ensuring physically plausible solutions. Furthermore, the spatial location of the diagnostics is explicitly incorporated in the inputs to account for their spatial correlation. Extensive evaluations demonstrate EFIT-Prime's accuracy and robustness across diverse scenarios, most notably showing good generalization on negative-triangularity discharges that were excluded from training. Timing studies indicate an ensemble inference time of 15 ms for predicting a new equilibrium, offering the possibility of plasma control in real-time, if the model is optimized for speed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Scalable Plug-and-Play ADMM with Convergence Guarantees

Plug-and-play priors (PnP) is a broadly applicable methodology for solving inverse problems by exploiting statistical priors specified as denoisers. Recent work has reported the state-of-the-art performance of PnP algorithms using pre-trained deep neural nets as denoisers in a number of imaging applications. However, current PnP algorithms are impractical in large-scale settings due to their heavy computational and memory requirements. This work addresses this issue by proposing an incremental variant of the widely used PnP-ADMM algorithm, making it scalable to problems involving a large number measurements. Here, we theoretically analyze the convergence of the algorithm under a set of explicit assumptions, extending recent theoretical results in the area. Additionally, we show the effectiveness of our algorithm with nonsmooth data-fidelity terms and deep neural net priors, its fast convergence compared to existing PnP algorithms, and its scalability in terms of speed and memory.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Xanthos-Lake Model Source Code

This repository contains the source code for Xanthos-Lake, a lake-modeling extension of the Xanthos framework that introduces a coupled lake component comprising the Xanthos-Lake Snow and Ice Model (xLSIM) and the Xanthos-Lake Water Balance Model (xLWBM). xLSIM is a basin-aware machine-learning model for lake snow, ice, and thermal conditions. It predicts monthly lake ice thickness, snow depth, snow-cover fraction, mixing-layer temperature, and lake ice fraction from meteorological forcing and lake surface-area information. It uses sequence-based deep-learning architectures, including Transformer and hybrid Long Short-Term Memory–Transformer (LSTM–Transformer) models, together with seasonal encoding, multi-lake learning, physical masking, and basin-level cryospheric and non-cryospheric classification. The training workflow uses Ray for scalable execution and includes optional Ray Tune hyperparameter optimization. Model predictions, observations, diagnostics, and feature-importance outputs are written in NetCDF. xLWBM is the water-balance component of the new lake framework. It simulates monthly lake storage, surface area, evaporation, inflow, outflow, and lake–groundwater exchange. It combines physical water-balance equations with calibrated bathymetric relationships, weir-based outlet flow, modified Penman open-water evaporation, groundwater head relaxation, Penman–Monteith snow and ice sublimation, and snow, ice, and thermal conditions supplied by xLSIM. The model calibrates lake parameters against satellite-derived surface-area data, using evaporation-based calibration where surface-area data are unavailable, and supports small, medium, and large lake classes. For large lakes, xLWBM is integrated with the managed-routing workflow so that lake storage and outflow interact directly with downstream river routing and reservoir operations. Together, xLSIM and xLWBM provide Xanthos with a coupled lake-modeling capability. xLSIM supplies the snow, ice, and thermal conditions that affect lake evaporation and snow- and ice-related water exchanges, while xLWBM translates those conditions into dynamic lake storage, surface area, evaporation, and discharge. In return, xLWBM supplies evolving lake surface area to xLSIM. This coupling enables Xanthos to represent lakes as active hydrologic components within basin-scale water-availability and routing simulations.

Machine Learning↗
DOE OSTI2022

A reinforcement learning approach to long-horizon operations, health, and maintenance supervisory control of advanced energy systems

In this work, we develop a Reinforcement Learning (RL) approach to the supervisory control problem for advanced energy systems, such as novel nuclear reactors and other demand-driven, mission-critical, and component-health-sensitive energy plants. The inclusive problem landscape considered captures the stochastic confluence of plant performance, component health evolution, power demand from the grid, diverse maintenance actions, and operator-defined goals and constraints, all considered over meaningfully long-enough reasoning horizons. Key aspects of the proposed approach are a receding horizon control-inspired technique dictating time- or event-triggered supervisory policy (re-)constructions, as well as additional capability-enabling contributions such as timescale compression, to handle long reasoning horizons and uncertainty in parts of the problem, and practical yet demonstrably-effective handling of hybrid action spaces with continuous and discrete decision variables. The resulting algorithm consists of a simulation-based RL agent constructing stochastic supervisory control policies over nontrivial action spaces and for long horizons, applying the learned policy to the system for a much shorter interval, and perpetually repeating, to construct the next long-horizon policy. That next policy will only be applied, again, for a short interval, yet originally far-in-time events move progressively closer, their associated uncertainty decreases, and new events and aspects enter the reasoning horizon. The proposed methodology bridges fundamental receding horizon concepts with the unequivocally stronger and more scalable reasoning of contemporary RL. Numerical examples using Soft Actor–Critic Deep RL illustrate the operation and efficacy of the proposed technique for a power plant tasked with health-aware load following missions in a dynamic electricity market landscape.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Optimizing and Extending the Functionality of EXARL for Scalable Reinforcement Learning [Slides]

The main goal of the Co-Design Summer School 2021 is to provide algorithmic improvements to EXARL framework by improving performance and by adding functionalities. This presentation includes an introduction to reinforcement learning and to EXARL. The researchers expanded the capability of EXARL by including additional agents like (Asynchronized) Advantage Actor Critic (A2C/A3C) and Twin Delayed Deep Deterministic Policy Gradient (TD3). They also explored algorithmic improvements such as v-trace and Prioritized Experience Replay. They found that A2C/A3C performed best with v-trace and outperformed Deep Q-Network (DQN) on both the CartPole game and the ExaBooster scientific environment. Additionally, they found that TD3 performed as good as the existing Deep Deterministic Policy Gradient (DDPG) agent and that adding Prioritized Experience Replay to DDPG accelerated convergence.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Transfer learning-based soybean LAI estimations by integrating PROSAIL, UAV, and PlanetScope imagery

Accurate Leaf Area Index (LAI) estimations at the soybean plot scale is achievable using high-resolution Unmanned Aerial Vehicle (UAV) imagery and field measurement samples. However, the limited coverage of UAV flights restricts large-scale remote sensing monitoring in expansive soybean fields. This study leverages the broad coverage and 3-m resolution of PlanetScope satellite imagery to extend LAI prediction from UAV to satellite scales through transfer learning, using UAV-scale LAI estimates as a benchmark to validate cross-scale consistency. To address this challenge, this study proposed the LAI-TransNet, a two-stage transfer learning framework designed for precise and scalable soybean LAI prediction across large areas, demonstrating its effectiveness in cross-scale monitoring. In Stage 1, a UAV-scale benchmark is established using PROSAIL-simulated UAV reflectance data (UAV-Sim) and field-measured soybean LAI. Traditional machine learning, deep learning, and transfer learning models are trained on a hybrid UAV-Sim and field-measured dataset (UAV-Sim_Measured), with the transfer learning model CNN-TL, fine-tuned using pre-trained weights derived from UAV-Sim, achieving the highest accuracy (R 2 = 0.81, RMSE = 0.64 m 2 /m 2 , rRMSE = 11.5 %). In Stage 2, LAI-TransNet is developed by fine-tuning the CNN-TL model on PlanetScope simulated data (PS-Sim), preprocessed via cross-domain mapping to align UAV and satellite spectral features. Real PlanetScope imagery is corrected for reflectance consistency with reference to UAV imagery spectral profiles. LAI-TransNet outperforms other deep learning models trained directly on PS-Sim (R 2 = 0.69 vs. 0.60–0.63), ensuring robust cross-scale consistency. In conclusion, by bridging UAV and satellite scales, LAI-TransNet enables large-scale soybean LAI monitoring, enhancing precision agriculture management through improved monitoring with the PlanetScope imagery.

Leaf area index (LAI)↗
DOE OSTI2022

Transition metal impurities in silicon: computational search for a semiconductor qubit

Abstract Semiconductors offer a promising platform for physical implementation of qubits, but their broad adoption is presently hindered by limited scalability and/or very low operating temperatures. Learning from the nitrogen-vacancy centers in diamond, our goal is to find equivalent optically active point defect centers in crystalline silicon, which could be advantageous for their scalability and integration with classical devices. Transition metal (TM) impurities in silicon are common paramagnetic deep defects, but a comprehensive theoretical study of the whole 3 d series that considers generalized Koopmans’ condition is missing. We apply the HSE06(+U) method to examine their potential as optically active spin qubits and identify seven TM impurities that have optically allowed triplet–triplet transitions within the silicon band gap. These results provide the first step toward silicon-based qubits with higher operating temperatures for quantum sensing. Additionally, these point defects could lead to spin-photon interfaces in silicon-based qubits and devices for mid-infrared free-space communications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A deep learning approach to real-time HIV outbreak detection using genetic data

Pathogen genomic sequence data are increasingly made available for epidemiological monitoring. A main interest is to identify and assess the potential of infectious disease outbreaks. While popular methods to analyze sequence data often involve phylogenetic tree inference, they are vulnerable to errors from recombination and impose a high computational cost, making it difficult to obtain real-time results when the number of sequences is in or above the thousands. Here, we propose an alternative strategy to outbreak detection using genomic data based on deep learning methods developed for image classification. The key idea is to use a pairwise genetic distance matrix calculated from viral sequences as an image, and develop convolutional neutral network (CNN) models to classify areas of the images that show signatures of active outbreak, leading to identification of subsets of sequences taken from an active outbreak. We showed that our method is efficient in finding HIV-1 outbreaks with R0 ≥ 2.5, and overall a specificity exceeding 98% and sensitivity better than 92%. We validated our approach using data from HIV-1 CRF01 in Europe, containing both endemic sequences and a well-known dual outbreak in intravenous drug users. Our model accurately identified known outbreak sequences in the background of slower spreading HIV. Importantly, we detected both outbreaks early on, before they were over, implying that had this method been applied in real-time as data became available, one would have been able to intervene and possibly prevent the extent of these outbreaks. This approach is scalable to processing hundreds of thousands of sequences, making it useful for current and future real-time epidemiological investigations, including public health monitoring using large databases and especially for rapid outbreak identification.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

A Cyber-Physical System for Freeway Ramp Meter Signal Control Using Deep Reinforcement Learning in a Connected Environment

Freeway bottlenecks such as on-ramp merging areas account for about 40% of recurring freeway congestion. It is generally agreed that building more roads and adding more lanes to existing infrastructure does not solve the congestion problem, and so dynamic traffic control measures offer a more cost-effective alternative. Ramp meters, traffic signal devices that regulate traffic flow entering freeways, are among the most effective measures to mitigate congestion at on-ramp merging areas on freeways. The confluence of deep reinforcement learning (RL) and connectivity provides a possible solution to advance ramp meter signal control. Deep RL is a group of machine-learning methods that enables an agent learning from the environment to improve its performance. In this study, three deep RL methods-proximal policy optimization (PPO), Ape-X deep Q-network (DQN), and asynchronous advantage actor-critic agents (A3C)-are explored for ramp meter signal control to maximize vehicle speed and traffic throughput, as well as to minimize energy consumption and emissions at freeway on-ramp merging areas in a connected environment. The low computational requirement and scalability of deep RL for deployment make it a powerful optimization tool for time-sensitive applications such as ramp meter signal control. The results of this study show that deep RL methods yield superior performance to both a fixed-time controller and ALINE A, a state-of-the-art feedback controller.

ADVANCED PROPULSION SYSTEMS,MATHEMATICS AND COMPUT↗
DOE OSTI2021

Deep Learning Explicit Differentiable Predictive Control Laws for Buildings

We present a differentiable predictive control (DPC) methodology for learning constrained control laws for unknown nonlinear systems. DPC poses an approximate solution to multiparametric programming problems emerging from explicit nonlinear model predictive control (MPC). Contrary to approximate MPC, DPC does not require supervision by an expert controller. Instead, a system dynamics model is learned from a small dataset of recorded observations of the perturbed system's dynamics and the control law is optimized offline by interaction with the learned system model. The DPC method is based on two sequential steps, i) system identification using a constrained neural state-space model, and ii) optimization of an explicit control law parametrized by another neural network in closed-loop simulation with the identified neural state-space model. The combination of a differentiable closed-loop system and penalty methods for constraint handling of system outputs and inputs allows us to optimize the control law's parameters directly by backpropagating economic MPC loss through the learned system model. By incorporating domain knowledge and leveraging established techniques from optimal control, our method leverages deep neural networks as nonlinear function approximators for system identification and control while avoiding concomitant costs of intractably large datasets, and computationally expensive over-parametrized models. The scalability, data efficiency, and constrained optimal control capability of the proposed DPC method are demonstrated in simulation using a multi-zone building emulator.

Drgona, Jan↗
DOE OSTI2024

Reduce-Order Modeling of Multigroup Neutron Cross Sections for High-Temperature Gas-cooled Reactors

Deterministic neutronics calculations rely on multigroup neutron cross section libraries, which usually consists of a database of tabulated values, used to calculate the cross sections through multivariate linear interpolation. However, interpolation of the multidimensional cross section data becomes memory inefficient and time consuming as the number of tabulations increases, significantly slowing down the neutronics calculation, especially in the case of micro cross section libraries where every isotope (on the order of hundreds) has its own set of specific reactions and cross sections. To address this challenge, this work constructs efficient and robust reduced-order models (ROMs) of the multi-group cross sections to support the Griffin simulation of high-temperature gas-cooled reactors (HTGRs). The first part of the study investigates the linearity of the multi-group cross section data across isotopes, reaction types and energy groups on pre-generated datasets for the purpose of dimensionality reduction. Secondly, a down-selection of ROM techniques is presented on representative classical machine learning (ML) techniques, including variants of linear regression, kernel-based methods, tree-based algorithms, and artificial neural networks. The selection criteria jointly consider the memory efficiency, predictive accuracy, prediction speed, and scalability in comparison to the multidimensional interpolation. Among all the ML techniques, deep neural networks (DNNs) have proven to be the best selection with sufficient accuracy, high robustness, good memory efficiency, great scalability, and superior flexibility. DNNs for have been trained for all isotopes in this work and systematic Griffin testing is ongoing at this moment to ensure the feasibility of this ROM technique for cross section predictions.

42 - ENGINEERING↗
DOE OSTI2024

Advanced Cross Section Library Generation using Reduced Order Models

Deterministic neutronics calculations rely on multigroup neutron cross section libraries, which consist of databases of tabulated values, used to calculate the neutron cross sections through multivariate linear interpolation. However, interpolation of the multidimensional cross section data becomes memory inefficient and time consuming as the number of tabulations increases, significantly slowing down the neutronics calculation, especially in the case of microscopic cross section libraries where every isotope (on the order of hundreds) has its own set of specific reactions and cross sections. In order to address this challenge, this work constructs efficient and robust reduced-order models (ROMs) of the multi-group cross sections to support the Griffin simulation of high-temperature gas-cooled reactors (HTGRs). The first part of the study investigates the linearity of the multigroup cross section data across isotopes, reaction types, and energy groups on pre-generated datasets for the purpose of dimensionality reduction. Secondly, a down-selection of ROM techniques is presented on representative classical machine learning (ML) techniques, including variants of linear regression, kernel-based methods, tree-based algorithms, and artificial neural networks. The selection criteria jointly consider the memory efficiency, predictive accuracy, prediction speed, and scalability in comparison to the multidimensional interpolation. Among all the ML techniques, deep neural networks (DNNs) have proven to be the best selection with sufficient accuracy, high robustness, good memory efficiency, great scalability, and superior flexibility. DNNs have been trained for all isotopes in this work and systematic Griffin testing is ongoing to ensure the feasibility of this ROM technique for predicting cross section and reducing memory requirements without a significant sacrifice in computational performance.

42 - ENGINEERING↗
DOE OSTI2022

Toward designing effective exascale scientific computing workflows: experiences and best practices

Many fields within scientific computing have embraced advances in big-data analysis and machine learning, which often requires the deployment of large, distributed and complicated workflows that may combine training neural networks, performing simulations, running inference, and performing database queries and data analysis in asynchronous, parallel and pipelined execution frameworks. Such a shift has brought into focus the need for scalable, efficient workflow management solutions with reproducibility, error and provenance handling, traceability, and checkpoint-restart capabilities, among other needs. Here, we discuss challenges and best-practices for deploying exascale-generation computational science workflows on resources at the Oak Ridge Leadership Computing Facility (OLCF). We present our experiences with large-scale deployment of distributed workflows on the Summit supercomputer, including for bioinformatics and computational biophysics, materials science, and deep learning model optimization. We also present problems and solutions created by working within a Python-centric software base on traditional HPC systems, and discuss steps that will be required before the convergence of HPC, AI, and data science can be fully realized. Our results point to a wealth of exciting new possibilities for harnessing this convergence to tackle new scientific challenges.

Coletti, Mark↗
DOE OSTI2025

Postearthquake Damage Mapping via Remote Sensing: Lessons From the 2023 Türkiye Disaster

This review addresses the urgent need for scalable, accurate, and reproducible remote sensing solutions following the February 2023 Türkiye earthquakes. It synthesizes the contributions of five peer-reviewed studies published in the IEEE JSTARS Special Issue on postearthquake damage and risk assessment. These studies cover areas such as damage classification with deep learning, fusion of multisource remote sensing data, creation of benchmark datasets, detailed damage mapping, and analysis of geophysical signals using outgoing longwave radiation. The article summarizes the methodological approaches and the practical relevance of the reviewed studies for detecting, evaluating, and quantifying damage, and outlines key challenges, including model generalization, class ambiguity, and data integration. It also discusses emerging trends, including explainable artificial intelligence, multimodal data fusion, and open-data platforms. This synthesis provides a foundation for building robust, interpretable, and real-time disaster response systems and aims to guide future research in earthquake-related Earth observation and rapid damage assessment.

Taskin, Gulsen [Istanbul Technical University] (OR↗
DOE OSTI2023

Scalable Graph Analytics and HPC Operational Enhancement: Parallel Computing and ML/DL Innovations

Parallel computing plays a pivotal role in the efficient processing of large-scale graphs. Complex network analysis stands as a capti- vating research frontier, holding promise across diverse scientific domains such as sociology, biology, online media, and recommenda- tion systems. In this era, Machine Learning (ML) and Deep Learning (DL) have emerged as indispensable tools, underpinning remarkable technological achievements. Within this dynamic landscape, my research revolves around advancing parallel algorithms tailored for large-scale graph operations. To achieve this, I harness the power of cutting-edge technologies including OpenMP, MPI, HIP, and CUDA, on the High-Performance Computing (HPC) platforms to unlock optimal performance. I also apply ML/DL techniques to HPC operational data, to streamline the monitoring and maintenance of supercomputers, alleviating the complexities associated with their upkeep and enhancing user support. My research echoes the syn- ergy between parallel computing, large-scale graph analysis, and ML/DL, improving computational efficiency and user experience.

Sattar, Naw Safrin↗
DOE OSTI2025

Combining Deep Learning and scatterControl for High-Throughput X-ray CT Based Non-Destructive Characterization of Large-Scale Casted Metallic Components

X-ray computed tomography (XCT) is essential for nondestructive evaluation and quality control of large-scale metal components. XCT imaging, however, faces significant challenges from metal artifacts, particularly those caused by Compton scattering, which degrade image quality and obscure critical details. Hardware-based solutions (e.g. scatterControl) offer advancements by intercepting scattered photons and reducing artifacts, but they can be time-consuming and require additional processing. Here, we propose modifying and leveraging a novel deep learning (DL) framework, Simurgh, to enhance and accelerate scatter correction in XCT. By combining scatterControl with DL-based artifact removal, we demonstrate significant reduction in scan time while producing high-quality reconstructions. Through extensive evaluation on industrial XCT data, we show that our methods reduce scan time by up to more than 10 x while preserving flaw detectability. Quantitative analysis across multiple segmentation techniques confirms that Simurgh-based reconstructions consistently outperform traditional Feldkamp-Davis-Kress, model-based iterative reconstruction, and commercial DL models in both pixel-level and task-specific evaluations, enabling scalable, high-throughput XCT workflows for characterization of large scale components in applications such as casting and metal additive manufacturing.

Complex metal parts↗