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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A machine learning degradation model for electrochemical capacitors operated at high temperature

Electrochemical capacitors (ECs) have only recently been considered as an alternative power source for telemetry sensors of drilling equipment for geothermal or oil and gas exploration. The lifecycle analysis and modelling of ECs is underrepresented in literature in comparison to other storage devices e.g. Li-ion batteries. This paper investigates the degradation of ECs when cycled outside the manufacturer-specified operating temperature envelope and proposes a machine learning-based approach for modelling the degradation. Experimental results show that end of life, defined as a 30% decrease in capacitance, occurs at 1,000 cycles when the environmental temperature exceeds the maximum operating temperature by 30%. The life-cycle test data is then used as an input to a Gaussian process regression (GPR) algorithm to predict the capacitance fade trend. The GPR is validated on a total of nine commercial cells from two different manufacturers, achieving an average root mean squared percent error of less than 2% and a mean calibration score of 93% when referenced to a 95% confidence interval. The model can be utilized to determine the EC degradation rate at a range of operating temperature values.

42 ENGINEERING↗
DOE OSTI2021

Decentralized Voltage Control of Large-Scale Distribution System with PVs Based on MADRL

This paper proposes a model-free decentralized control framework for the voltage regulation of large-scale distribution systems through the coordinated control of PV inverters. This is achieved by developing a novel interaction mechanism between the surrogate model and the centralized training and decentralized execution multiagent deep reinforcement learning framework. Specifically, the sparse Gaussian processes regression method is first utilized to develop the surrogate model of the original distribution system for reward calculation during the training stage, where each agent represents a sub-region in the centralized fashion for coordination strategy learning. After that, the learned control rules are used to inform controllers within each sub-region for real-time decisions with only local measurements. Comparative tests among various methods on the EPRI Ckt5 test system demonstrate the effectiveness of the proposed method.

distribution system↗
DOE OSTI2025

S AP F LOWER : an automated tool for sap flow data preprocessing, gap-filling, and analysis using deep learning

Sap flow, a critical process in plant water use and ecosystem water cycles, is often measured using thermal dissipation probes (TDP) due to their ease of installation and continuous data collection. However, sap flow data frequently include noise, outliers, and gaps, creating challenges for analysis and requiring substantial manual processing. We developed S AP F LOWER , a tool that automates data preprocessing, model training, gap-filling, sapwood area scaling and modeling, and water use analysis. It integrates autocleaning, machine learning and deep learning models (e.g. random forest, Gaussian process regression, long short-term memory (LSTM), bidirectional LSTM (BiLSTM)), and efficient workflows to process sap flow data. S AP F LOWER can remove over 90% of noisy data while preserving legitimate variations and achieve high accuracy in gap-filling based on user-determined parameters. Random forest, LSTM, and BiLSTM models reduced root mean square error to 10% or less for long-term gaps. Model training and prediction can be performed efficiently within seconds. S AP F LOWER significantly enhances the efficiency and accessibility of TDP data analysis by automating complex tasks, enabling researchers without programming expertise to employ advanced techniques. Future improvements will focus on species-specific corrections for TDP and support for additional measurement methods. S AP F LOWER is openly available on GitHub (https://github.com/JiaxinWang123/SapFlower) and Zenodo (doi: 10.5281/zenodo.13665919).

ecosystem water balance↗
DOE OSTI2019

Adaptive Learning for Concept Drift in Application Performance Modeling

Supervised learning is a promising approach for modeling the performance of applications running on large HPC systems. A key assumption in supervised learning is that the training and testing data are obtained under the same conditions. However, in production HPC systems these conditions might not hold because the conditions of the platform can change over time as a result of hardware degradation, hardware replacement, software upgrade, and configuration updates. These changes could alter the data distribution in a way that affects the accuracy of the predictive performance models and render them less useful; this phenomenon is referred to as concept drift. Ignoring concept drift can lead to suboptimal resource usage and decreased efficiency when those performance models are deployed for tuning and job scheduling in production systems. To address this issue, we propose a concept-drift-aware predictive modeling approach that comprises two components: (1) an online Bayesian changepoint detection method that can automatically identify the location of events that lead to concept drift in near-real time and (2) a moment-matching transformation inspired by transfer learning that converts the training data collected before the drift to be useful for retraining. We use application input/output performance data collected on Cori, a production supercomputing system at the National Energy Research Scientific Computing Center, to demonstrate the effectiveness of our approach. The results show that concept-drift-aware models obtain significant improvement in accuracy; the median absolute error of the best-performing Gaussian process regression improved by 58.8% when the proposed approaches were used.

adaptive learning↗
DOE OSTI2017

Optimizing Discharge Capacity of Li-O 2 Batteries by Design of Air-Electrode Porous Structure: Multifidelity Modeling and Optimization

We develop a new mathematical framework to study the optimal design of air electrode microstructures for lithium-oxygen (Li-O2) batteries. It can eectively reduce the number of expensive experiments for testing dierent air-electrodes, thereby minimizing the cost in the design of Li-O2 batteries. The design parameters to characterize an air-electrode microstructure include the porosity, surface-to-volume ratio, and parameters associated with the pore-size distribution. A surrogate model (also known as response surface) for discharge capacity is rst constructed as a function of these design parameters. The surrogate model is accurate and easy to evaluate such that an optimization can be performed based on it. In particular, a Gaussian process regression method, co-kriging, is employed due to its accuracy and eciency in predicting high-dimensional responses from a combination of multidelity data. Specically, a small amount of data from high-delity simulations are combined with a large number of data obtained from computationally ecient low-delity simulations. The high-delity simulation is based on a multiscale modeling approach that couples the microscale (pore-scale) and macroscale (device-scale) models. Whereas, the low-delity simulation is based on an empirical macroscale model. The constructed response surface provides quantitative understanding and prediction about how air electrode microstructures aect the discharge performance of Li-O2 batteries. The succeeding sensitivity analysis via Sobol indices and optimization via genetic algorithm ultimately oer a reliable guidance on the optimal design of air electrode microstructures. The proposed mathematical framework can be generalized to investigate other new energy storage techniques and materials.

25 ENERGY STORAGE↗
DOE OSTI2022

Tsuchinoko v1.0.0

Tsuchinoko is a Qt application for adaptive experiment execution and tuning. Live visualizations show details of measurements, and provide feedback on the adaptive engine's decision-making process. The parameters of the adaptive engine can also be tuned live to explore and optimize the search procedure. While Tsuchinoko is designed to allow custom adaptive engines to drive experiments, the gpCAM engine is a featured inclusion. This tool is based on a flexible and powerful Gaussian process regression at the core. A Tsuchinoko system includes 4 distinct components: the GUI client, an adaptive engine, and execution engine, and a core service. These components are separable to allow flexibility with a variety of distributed designs.

Pandolfi, Ronald↗
DOE OSTI2024

Physics Model For The Agn-201 Dt

The surrogate model is a Gaussian Process Regression model based on sci-kit learn. The model takes the coarse and fine control rod position, along with the temperature of the reactor, and produces a corresponding k-eff value. Given k-eff over time, deviations can be determine and flagged for review at a later date.

Stewart, RyanH. [Idaho National Laboratory (INL), ↗
DOE OSTI2024

GP-BayesOpInf

SAND2025-01851O GP-BayesOpInf is a software tool that uses algorithms to combine Gaussian process regression, principal component analysis, and linear Bayesian inference to produce a probabilistic reduced-order model for time-dependent systems. Numerical examples include the compressible Euler equations for an ideal gas, a heat diffusion process with a nonlinear reaction term, and a set of ordinary differential equations describing a compartmental model in epidemiology. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

SciDAC↗
DOE OSTI2024

Machine Learning Approach for Spatiotemporal Multivariate Optimization of Environmental Monitoring Sensor Locations

Abstract Long-term environmental monitoring is critical for managing the soil and groundwater at contaminated sites. Recent improvements in state-of-the-art sensor technology, communication networks, and artificial intelligence have created opportunities to modernize this monitoring activity for automated, fast, robust, and predictive monitoring. In such modernization, it is required that sensor locations be optimized to capture the spatiotemporal dynamics of all monitoring variables as well as to make it cost-effective. The legacy monitoring datasets of the target area are important to perform this optimization. In this study, we have developed a machine-learning approach to optimize sensor locations for soil and groundwater monitoring based on ensemble supervised learning and majority voting. For spatial optimization, Gaussian process regression (GPR) is used for spatial interpolation, while the majority voting is applied to accommodate the multivariate temporal dimension. Results show that the algorithms significantly outperform the random selection of the sensor locations for predictive spatiotemporal interpolation. While the method has been applied to a four-dimensional dataset (with two-dimensional space, time, and multiple contaminants), we anticipate that it can be generalizable to higher-dimensional datasets for environmental monitoring sensor location optimization.

Siddiquee, Masudur R.↗
DOE OSTI2025

Extratropical Cloud Feedback Constrained by Cloud Sources and Sinks in Cyclones

Constraining cloud feedback in global climate models (GCMs) using observations is important for establishing accurate predictions of future climate. Uncertainty in shortwave cloud feedback (SW FB ) dominates uncertainty in total cloud feedback. Recent studies show a shift toward more positive extratropical SW FB in the latest generations of GCMs leading to the emergence of very high equilibrium climate sensitivity (ECS). In this study, we use precipitation efficiency and albedo susceptibility to constrain liquid water path (LWP) response to warming and SW FB in the Southern Ocean (SO; 50°–80°S). We analyze precipitation in extratropical cyclones (ECs) to learn about extratropical condensed water sink processes, combined with observations of clouds and moisture convergence, and use the analysis to better understand and constrain SW FB . We utilize a perturbed parameter ensemble (PPE) hosted in the Community Atmosphere Model, version 6 (CAM6), to provide a constraint on SW FB based on observations from Clouds and the Earth’s Radiant Energy System (CERES) and Multisensor Advanced Climatology of LWP (MAC-LWP). We apply Gaussian process regression to emulate the model response to all parameters perturbed in the PPE. Confronting the emulator output with observations provides a new estimated response of Earth to global warming. Furthermore, our new estimates of SO LWP reduce the PPE range by 66%–72%, which results in a shortwave cloud radiative effect estimated range that is 27%–34% less than the PPE range. Observations suggest a more positive SO SW FB than the Community Earth System Model, version 2 (CESM2), and consequently do not reject the high climate sensitivity GCMs emerging from the Coupled Model Intercomparison Project phase 6 (CMIP6).

Atmosphere↗
DOE OSTI2024

Machine learning enhanced characterization and optimization of photonic cured MAPbI 3 for efficient perovskite solar cells

Photonic curing (PC) can facilitate high-speed perovskite solar cell (PSC) manufacturing because it uses high-intensity light pulses to crystallize perovskite films in milliseconds. However, optimizing PC conditions is challenging due to its many variables, and using power conversion efficiency (PCE) as the optimization metric is both time-consuming and labor-intensive. This work presents a machine learning (ML) approach to optimize PC conditions for fabricating methylammonium lead iodide (MAPbI 3 ) films by quantitatively comparing their ultraviolet-visible (UV-vis) absorbance spectra to thermal annealed (TA) films using four similarity metrics. We perform Bayesian optimization coupled with Gaussian process regression (BO-GP) to minimize the similarity metrics. Refining PC conditions using active learning based on BO-GP models, we achieve a PC MAPbI3 film with an absorbance spectrum closely matching a TA reference film, which is further verified by its crystalline and morphological properties. Thus, we demonstrate that the UV-vis absorption spectrum can accurately proxy film quality. Additionally, we use an AI-based segmentation model for a more efficient grain size analysis. However, when we use the optimized PC condition to fabricate PSCs, we find that interaction between MAPbI 3 and the hole transport layer (HTL) during PC critically degrades the PSC performance. By adding a buffer layer between the HTL and MAPbI 3 , the optimized PC PSCs produce a champion PCE of 11.8%, comparable to the TA reference of 11.7%. Using UV-vis similarity metrics instead of device PCE as the objective in our BO-GP method accelerates the optimization of PC processing conditions for MAPbI 3 films.

14 SOLAR ENERGY↗
DOE OSTI2023

MLMOD: Machine Learning Methods for Data-Driven Modeling in LAMMPS

MLMOD is a software package for incorporating machine learning approaches and models into simulations of microscale mechanics and molecular dynamics in LAMMPS. Recent machine learning approaches provide promising data-driven approaches for learning representations for system behaviors from experimental data and high fidelity simulations. The package facilitates learning and using data-driven models for (i) dynamics of the system at larger spatial-temporal scales (ii) interactions between system components, (iii) features yielding coarser degrees of freedom, and (iv) features for new quantities of interest characterizing system behaviors. MLMOD provides hooks in LAMMPS for (i) modeling dynamics and time-step integration, (ii) modeling interactions, and (iii) computing quantities of interest characterizing system states. The package allows for use of machine learning methods with general model classes including Neural Networks, Gaussian Process Regression, Kernel Models, and other approaches. Here we discuss our prototype C++/Python package, aims, and example usage. For related papers, examples, updates, and additional information see https://github.com/atzberg/mlmod and http://atzberger.org/.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

A Hybrid Reduced-Order Model of Fine-Resolution Hydrologic Simulations at a Polygonal Tundra Site

High-resolution predictions of land surface hydrological dynamics are desirable for improved investigations of regional- and watershed-scale processes. Direct deterministic simulations of fine-resolution land surface variables present many challenges, including high computational cost. We therefore propose the use of reduced-order modeling techniques to facilitate emulation of fine-resolution simulations. We use an emulator, Gaussian process regression, to approximate fine-resolution four-dimensional soil moisture fields predicted using a three-dimensional surface-subsurface hydrological simulator (PFLOTRAN). A dimension-reduction technique known as “proper orthogonal decomposition” is further used to improve the efficiency of the resulting reduced-order model (ROM). The ROM reduces simulation computational demand to negligible levels compared to the underlying fine-resolution model. In addition, the ROM that we constructed is equipped with an uncertainty estimate, allowing modelers to construct a ROM consistent with uncertainty in the measured data. The ROM is also capable of constructing statistically equivalent analogs that can be used in uncertainty and sensitivity analyses. We apply the technique to four polygonal tundra sites near Barrow, Alaska that are part of the Department of Energy’s Next-Generation Ecosystem Experiments (NGEE)-Arctic project. The ROM is trained for each site using simulated soil moisture from 1998-2000 and validated using the simulated data for 2002 and 2006. The average relative RMSEs of the ROMs are under 1%.

58 GEOSCIENCES↗
DOE OSTI2020

Harnessing the power of ab initio calculations, distributed computing and machine learning to efficiently locate extreme molecules for use in carbon-based solar cells (Final Technical Report)

The use of high-throughput virtual screening (HTVS) tools is a powerful tool to expedite the materials discovery of commercially relevant materials. In previous years, our group has developed a molecular discovery platform to generate libraries in order to obtain suitable candidates for different applications, starting from the Harvard Clean Energy Project. This platform is suitable to test in-silico on traditional supercomputing clusters and shared resources, for example, in the IBM World Community Grid. In this project, we used the molecular discovery platform to create and screen a library of candidates of organic photovoltaic (OPVs) molecules. Based on a set of candidates created with combinations of molecular moieties, we were able to filter, by conformation stability, the energy of electronic orbitals and approximated power conversion efficiencies (PCE). To improve the predictions of orbital energies calculated and the PCEs, we used Gaussian Process regression and two sets of molecules. These sets correspond to electronic structure calculations of a higher level of theory and experimental PCE values, respectively. Finally, we selected a subset of the best candidates (molecules with a PCE higher than 10%) to understand its absorbance properties with TD-DFT. This project has demonstrated the capabilities of our molecular discovery platform for HTVS. Finally, machine learning can help us to introduce more complex effects included in bulk conditions and computational intensive calculations on models.

14 SOLAR ENERGY↗
DOE OSTI2022

Inferring Water Content from Neutron Die-away Curves for Planetary Science Applications

Signatures of liquid water on planetary bodies may provide evidence for past, present, or future life elsewhere in the solar system. Multiple current and upcoming planetary science missions are prioritizing the search for water, using innovative technologies and creative algorithms. For this project, we explore the capabilities of an instrument similar to the Dragonfly spacecraft to map water content on the surface of Titan, the largest moon of Saturn. We simulate Dragonfly’s neutron observations for a variety of soil compositions and develop multiple techniques to extract water content from the resultant neutron data. Additionally, we supplement neutron observations with gamma spectroscopy in an attempt to further refine water content estimates. This work is part of a larger study to employ Gaussian process regression to estimate a map of water content along the surface of Titan. Using the estimated map, an algorithm based on prediction difference mapping is employed to optimally move multiple Dragonfly detectors around the surface of Titan, fully autonomously.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

High-Temperature Gas Sensor Materials with Properties Predicted via First-Principles Calculations with Machine Learning Modeling and Experimental Corroboration

Understanding the temperature dependence of functional properties of sensing materials is vital for their applications in combustion environments. The electron-phonon coupling that derives the electronic structure change with temperatures is a key property of interest as it affects other sensing responses. Herein, we first assess the temperature dependence of band gap renormalization in sensing materials by employing Allen-Heine-Cardona (AHC) theory with density functional theory (DFT) simulations corroborated with experimental observation. As the AHC calculations are impractical for high-throughput screening of materials, we employ data-driven Gaussian process regression to predict the parameters employed in the O’Donnell empirical model from a set of physical features. To mitigate the reliability issues arising from the small size of the dataset, we apply a Bayesian technique to improve the generalizability of the data-driven models as well as to quantify the uncertainty associated with theoretical predictions. These models capture well the overall trend of the O’Donnell parameters with respect to a reduced feature set obtained by transforming the available physical features. Quantifying the associated uncertainty helps us understand the reliability of the predictions and, therefore, the variation of bandgap as a function of temperature for other novel materials. The predicted candidates from machine learning models are further validated by experiments and DFT calculations.

bandgap renormalization↗
DOE OSTI2025

Multi-physics Topology OPtimization and Additive Manufacturing for High-temperature Heat Exchangers

This research significantly advances the understanding of high-temperature heat exchanger design through an integrated approach that combines topology optimization (TO), triply periodic minimal surface (TPMS) structures, additive manufacturing (AM) and thermohydraulic testing. Each of these components contributes uniquely to a unified, high-performance design, fabrication and testing workflow. Topology optimization serves as the foundation of the design methodology by providing a systematic way to determine the most effective material layout for separating hot and cold fluids while maximizing thermal performance. The researchers introduced a novel three-material optimization framework using two density fields to represent hot fluid, cold fluid, and solid domains. This approach enables automated discovery of optimal shapes and flow paths that cannot be intuitively designed, especially under constraints imposed by manufacturing technologies. Furthermore, constraints such as minimal wall thickness and overhang angles were embedded into the optimization process, ensuring that resulting designs are not only thermally efficient but also manufacturable using modern additive techniques. In parallel, the study delves into the use of Gyroid-based TPMS geometries for constructing the core of the heat exchanger. TPMS structures are known for their high surface area, excellent fluid mixing capabilities, and minimal pressure drop characteristics. The researchers applied a data-driven modeling framework using Heteroscedastic Sparse Gaussian Process Regression (HSGPR) combined with genetic algorithms. This allowed for the rapid evaluation and optimization of key geometric parameters such as frequency, iso-value, and phase shift. The result was a set of Gyroid structures tailored for high heat transfer and low flow resistance, demonstrating clear improvements over conventional straight-channel designs. After the designing process, additive manufacturing played a critical role by turning these highly complex, optimized geometries into physical components. Utilizing Laser Powder Bed Fusion (LPBF) with Haynes 282, the study demonstrated the feasibility of fabricating these heat exchangers at high precision. Post-processing methods, including dilation-erosion operations, were applied to ensure local features adhered to self-supporting constraints. The fabricated structures were then subjected to thermohydraulic testing under conditions representative of supercritical CO 2 Brayton cycles, validating the predicted performance and confirming the viability of the full design-to-fabrication pipeline. Finally, thermohydraulic testing across the above studies served as a crucial experimental validation of advanced heat exchanger. Under consistent high-temperature and high-pressure conditions using supercritical CO 2 , the testing demonstrated that both TO and Gyroid-based TPMS designs significantly outperformed conventional straight-channel HXs. The TO design achieved a 115% increase in UA and NTU and a 27.6% boost in gravimetric power density, while the data-driven optimized Gyroid design delivered a 166% increase in UA and NTU and improved effectiveness from 68.7% to 86.1%. These results validate the simulation models, confirm the manufacturability of complex geometries under AM constraints, and provide key insights into design-performance trade-offs, thereby advancing the development of high-efficiency, compact heat exchangers for extreme environments.

36 MATERIALS SCIENCE↗
DOE OSTI2026

FAIR Data and Interpretable AI Framework for Architectured Metamaterials (Final Report)

This research program established a transformative framework for the discovery and design of mechanical metamaterials, which are architected structures engineered to control physical phenomena like sound and vibration in ways natural materials cannot. To overcome the traditional reliance on trial-and-error, the project developed an interpretable Artificial Intelligence (AI) framework that moves beyond "black box" models to reveal the specific geometric patterns—such as "unit-cell templates"—that govern a material’s performance. A major breakthrough was the development of a hierarchical design method, which allows a single material to block vibrations across multiple frequency ranges simultaneously by layering patterns at different scales without them interfering with one another. This was further expanded to include irregular, graph-based designs that use spanning tree algorithms to ensure structural connectivity while allowing for customized, direction-dependent properties like stiffness and acoustic impedance. Beyond design, the project addressed the practicalities of real-world production by developing uncertainty quantification techniques that account for manufacturing defects and material variability, reducing the need for expensive physical testing by orders of magnitude. To speed up the discovery process, the team implemented Gaussian Process Regression and other surrogate models that provide accurate performance predictions at a fraction of the traditional computational cost. The AI-generated designs were successfully validated through fabrication of physical samples and wave propagation experiments, confirming their ability to accurately guide or reflect waves as predicted. By contributing these tools and high-quality FAIR benchmark datasets to the wider scientific community, this work provides a scalable foundation for advancing technologies in aerospace vibration control, medical imaging, and noise reduction.

36 MATERIALS SCIENCE↗