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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Triangle Method for Dense ReLU Layers [SWR-25-72]

This software is an implementation of the methods for initializing and training neural networks to be more efficient per parameter, described more fully below and in the related publication: In theory, depth should make a ReLU network EXPONENTIALLY more efficient by enabling it to produce an exponential number of piecewise linear sections in its output. This reasoning is largely based on the work of mathematicians that have hand-constructed networks that make good use of depth. In practice however, even very deep ReLU networks that have been randomly initialized will behave identically to their shallow counterparts - missing an entire exponential dimension of efficiency. The triangle method is a first attempt at realizing the exponential potential of deep networks. Instead of randomly setting weights, we force pairs of neurons in each layer learn to build triangles (i.e. functions from [0,1] -> [0,1] that look like triangles). This is a very efficient pattern for generating lots of linear pieces because composing two triangular functions doubles the number of pieces with each composition. The triangle method is more than just a different initialization, it is a new paradigm of training. Instead of making direct updates to the matrix weights, we do an extra step of backpropagation to collect the derivatives of the loss function with respect to the shapes of the triangles, training them to tilt left or right. This process essentially holds the networks hand throughout the loss landscape and forces it to always use depth effectively by producing triangular shapes internally. This can produce several orders of magnitude of improvement on convex one-dimensional regression problems. Much more theoretical work is needed to realize its full potential beyond this context, but the implementation in this repository will still work in arbitrary numbers of dimensions. The file Triangle_Method.py is a generalized form of the method that will build each neuron its own custom 1-d convex activation function (with exponential efficiency). Example usage on one dimensional problems can be found in Example_Usage.ipynb and an example of using this in a real neural network can be found in Example_VGG16_CIFAR10.ipynb.

Milkert, Max [National Renewable Energy Laboratory↗
DOE OSTI2025

Machine learning guided selection of broad-spectrum epitope-specific functional antibodies for "Disease X"

Our project established and demonstrated a transfer learning framework that enables prediction of antibody–antigen interactions across related viruses. The approach focused on three major activities: 1. Conserved region and epitope identification – We compared viral protein structures and sequences to identify shared receptor-binding domains and neutralizing epitope regions across variants and related viruses. These conserved features formed the foundation for discovering broadly functional antibodies. 2. Machine learning model development – We built neural network–based models that integrate epitope features with antibody sequence information. Instead of relying solely on structural or physical properties, the models learned transferable patterns that describe antibody binding potential across different viral families. 3. Transfer learning and validation – Using SARS-CoV-2 and Ebola as source systems, we successfully transferred learned epitope features to predict antibody interactions for SARS CoV-1 and Marburg virus. Iterative cycles of dataset generation, retraining, and evaluation improved generalization and predictive power, ensuring the framework can adapt to new threats.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

BMINN: Learning chemical potentials and parameters from voltage data for multi-phase battery modeling

Free-energy landscapes and chemical potentials govern the dynamics of phase transitions, transport, and stability in functional materials, yet they remain experimentally inaccessible under realistic operating conditions. Here we introduce a Bayesian model-integrated neural network (BMINN) that embeds physics-based formulations of non-autonomous partial differential-algebraic equations into probabilistic learning. This approach reconstructs hidden thermodynamics directly from macroscopic current-voltage data, providing quantitative access to metastable states, staging transitions, and energy barriers without synchrotron probes. Demonstrated on lithium-graphite electrodes, BMINN recovers full Gibbs free-energy landscapes with fidelity validated against operando X-ray diffraction. The framework generalizes across dynamical regimes, enabling accurate voltage prediction, internal state estimation, and inference of governing parameters. Beyond batteries, BMINN exemplifies a broadly applicable strategy for learning missing physics in multiphase, non-equilibrium systems, offering a new pathway to uncover hidden thermodynamic functions across condensed matter and materials physics.

25 ENERGY STORAGE↗
DOE OSTI2025

A hybrid numerical and machine learning framework for evaluating the performance of a 780 cm 2 aqueous organic redox flow battery

Aqueous organic redox flow battery (AORFB) is a promising cost-competitive technology for large-scale energy storage. Among existing work, the dihydroxyphenazine (DHP)-based AORFB has demonstrated high energy density and low capacity degradation in 10 cm2 cells during lab tests. However, its commercial-scale performance in more complex environments remains unknown, posing a barrier for commercialization. To address this gap, this work presents a comprehensive performance evaluation of a 780 cm 2 DHP-based AORFB by combining physics-based numerical model, machine learning (ML)-based surrogate models, and ML-derived sensitivity quantification. Specifically, we first select 12 key battery parameters that include 10 physicochemical quantities and 2 operation quantities, then select 6 performance metrics that include energy efficiency (EE), discharging capacity, charging energy, and power losses due to concentration, activation, and ohmic over-potentials. With such selection, 12800 combinations of the 12 parameters are subsequently generated using the Latin Hypercube Sampling method. These combinations, together with 38 pre-defined State of Charge, are then integrated to a validated AORFB model developed in COMSOL to compute the performance metrics. With both input parameters and performance metrics, 60 deep neural network (DNN) surrogate models are then trained to approximate the relationship between the 10 physicochemical quantities and 6 performance metrics at each flow rate and current density. Sensitivity scores are then calculated based on the DNN models. Two additional sensitivity analysis tools, i.e., MARS, and SHAP, are also used to cross-validate the sensitivity scores from the DNN. The results demonstrate that 1) the standard potential ranks the first in controlling EE and charging energy, 2) the membrane conductivity is most critical for power loss and EE, and 3) specific area and reaction rate control activation power loss.

25 ENERGY STORAGE↗
DOE OSTI2024

Evaluating large scale aqueous organic redox flow battery performance with a hybrid numerical and machine learning framework

Aqueous organic redox flow battery (AORFB) is a promising cost-competitive technology for large-scale energy storage. Among existing work, the dihydroxyphenazine (DHP)-based AORFB has demonstrated high energy density and low-capacity degradation in 10 cm$^2$ cells during lab tests. However, its commercial-scale performance in more complex environments remains unknown, posing a barrier to commercialization. To address this gap, this work presents a comprehensive performance evaluation of a 780 cm$^2$ DHP-based AORFB by combining a physics-based numerical model, machine learning (ML)-based surrogate models, and ML-derived sensitivity quantification. Specifically, we first select 12 key battery parameters that include 10 physicochemical and 2 operation quantities, then select 6 performance metrics that include energy efficiency (EE), discharging capacity, charging energy, and power losses due to concentration, activation, and ohmic over-potentials. With such selection, 12800 combinations of the 12 parameters are subsequently generated using the Latin Hypercube Sampling method. Such combinations, together with 38 pre-defined State of Charge, are then integrated to a validated AORFB model developed in COMSOL to compute the performance metrics. With both input parameters and performance metrics, 60 deep neural network (DNN) surrogate models are then trained to approximate the relationship between the 10 physicochemical quantities and 6 performance metrics at each flow rate and current density. Sensitivity scores are then calculated based on the DNN models. Two additional sensitivity analysis tools, i.e., MARS, and SHAP, are also used to cross-validate the sensitivity scores from the DNN. The results demonstrate that 1) the standard potential ranks first in controlling EE and charging energy, 2) the membrane conductivity is most critical for power loss and EE, and 3) specific area and reaction rate control activation power loss.

25 ENERGY STORAGE↗
DOE OSTI2025

Machine Learning for Scalable and Optimal Load Shedding Under Power System Contingency

Prompt and effective corrective actions in response to unexpected contingencies are crucial for improving power system resilience and preventing cascading blackouts. The optimal load shedding (OLS) accounting for network limits has the potential to address the diverse system-wide impacts of contingency scenarios as compared to traditional local schemes. However, due to the fast cascading propagation of initial contingencies, real-time OLS solutions are challenging to attain in large systems with high computation and communication needs. In this paper, we propose a decentralized design that leverages offline training of a neural network (NN) model for individual load centers to autonomously construct the OLS solutions from locally available measurements. Our learning-for-OLS approach can greatly reduce the computation and communication needs during online emergency responses, thus preventing the cascading propagation of contingencies for enhanced power grid resilience. Numerical studies on both the IEEE 118-bus system and a synthetic Texas 2000-bus system have demonstrated the efficiency and effectiveness of our scalable OLS learning design for timely power system emergency operations.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Applying Deep Learning for Wildfire Identification: Economical and Accessible Solutions Leveraging Small Datasets

Wildfires significantly impact human health, air quality, visibility, weather, and climate change and cause substantial economic losses. While state and county-operated air quality monitors provide critical insights during wildfires, they are not available in all regions. This highlights the need for affordable, accessible tools that allow the general public to assess air quality impacts. In this study, we apply machine learning with deep neural networks to diagnose air quality rapidly from sky images taken at the Pacific Northwest National Laboratory in Richland, WA, USA. Using a convolutional neural network (CNN) framework, we trained a deep learning model to classify air quality indices based on sky images. By leveraging transfer learning, our approach fine-tunes a pre-trained model on a small dataset of sky images, significantly reducing training time while maintaining high accuracy. Our results demonstrate the potential of deep learning to provide rapid air quality diagnostics during wildfire episodes, offering early warnings to the public and enabling timely mitigation strategies, particularly for vulnerable populations. Additionally, we show that lower respiratory infections pose the highest health risk during acute smoke exposures. Reactive oxygen species (ROS) from wildfire particles further exacerbate health risks by triggering inflammation and other adverse effects.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Physics-informed heterogeneous graph neural networks for DC blocker placement

The threat of geomagnetic disturbances (GMDs) to the reliable operation of the bulk energy system has spurred the development of effective strategies for mitigating their impacts. One such approach involves placing transformer neutral blocking devices, which interrupt the path of geomagnetically induced currents (GICs) to limit their impact. The high cost of these devices and the sparsity of transformers that experience high GICs during GMD events, however, calls for a sparse placement strategy that involves high computational cost. To address this challenge, we developed a physics-informed heterogeneous graph neural network (PIHGNN) for solving the graph-based dc-blocker placement problem. Our approach combines a heterogeneous graph neural network (HGNN) with a physics-informed neural network (PINN) to capture the diverse types of nodes and edges in ac/dc networks and incorporates the physical laws of the power grid. We train the PIHGNN model using a surrogate power flow model and validate it using case studies. Results demonstrate that PIHGNN can effectively and efficiently support the deployment of GIC dc-current blockers, ensuring the continued supply of electricity to meet societal demands. Furthermore, our approach has the potential to contribute to the development of more reliable and resilient power grids capable of withstanding the growing threat that GMDs pose.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Non-Electricity Based Renewable Fuels: Theory and Computation for Solar Thermochemical Hydrogen

Dominated by photovoltaics and wind, current renewable energy sources generate mostly electricity, but 80% of the global final energy consumption occurs in form of fuels. Therefore, direct solar fuel generation would be a major breakthrough for the energy transition. Solar thermochemical hydrogen (STCH) is one of the very few potential routes towards scalable renewable fuels, but currently suffers from lack of an oxide working material that could optimally perform energy conversion within the thermodynamic boundary conditions. Theory and computation can contribute in two distinct ways, through materials search and discovery, but also by providing detailed mechanistic models for specific systems so to advance our understanding of possible design strategies. To enable high-throughput materials screening, we developed a defect graph neural network (dGNN) machine learning approach,[1] which accelerates the prediction of defect formation energies by replacing the tedious density functional theory (DFT) supercell calculations for all possible defect sites. This approach enables high-throughput database screening of oxides, which was integrated with thermodynamic modeling to extract the reduction entropies as additional selection criterion for STCH. Once potential candidate materials are identified, detailed models can guide materials design by predicting performance characteristics. One challenge is to quantitatively predict thermochemical equilibria at high concentrations when the redox active defects start to interact with each other, thereby impeding the formation of additional defects. Introducing a model for the free energy of defect interaction, parametrized on the basis of DFT data, we simulated the complete STCH redox cycle for (Sr,Ce)MnO3 alloys, achieving near-quantitative agreement with experimental data.[2] The analysis of these simulations reveals how defect interactions diminish the reduction entropy and H2 yield, suggesting to include these interactions in design considerations. Finally, we revisit the popular van't Hoff method for analyzing reduction enthalpies and entropies. This method is not ideal, as it involves a temperature-dependent convolution of gas-phase and solid-state entropies, causing uncertainties in the same order of magnitude as the physical quantities of interest. To avoid this problem, we suggest a simple alternative approach which can be applied to experimental and simulated data alike.

first-principles calculations↗
DOE OSTI2025

Rapid Inference of Logic Gate Neural Networks for Anomaly Detection in High Energy Physics

The increasing data rates and complexity of detectors at the Large Hadron Collider (LHC) necessitate fast and efficient machine learning models, particularly for rapid selection of what data to store, known as triggering. Building on recent work in differentiable logic gates, we present a public implementation of a Convolutional Differentiable Logic Gate Neural Network (CLGN). We apply this to detecting anomalies at the Level-1 Trigger at CMS using public data from the CICADA project. We demonstrate that the CLGN achieves physics performance on par with or superior to conventional quantized neural networks. We also synthesize an LGN for a Field-Programmable Gate Array (FPGA) and show highly promising FPGA characteristics, notably zero Digital Signal Processor (DSP) resource usage. This work highlights the potential of logic gate networks for high-speed, on-detector inference in High Energy Physics and beyond.

FOS: Physical sciences↗
DOE OSTI2025

Criticality analysis of nuclear binding energy neural networks

Machine learning methods, in particular deep learning methods such as artificial neural networks (ANNs) with many layers, have become widespread and useful tools in nuclear physics. However, these ANNs are typically treated as ‘black boxes’, with their architecture (width, depth, and weight/bias initialization) and the training algorithm and parameters chosen empirically by optimizing learning based on limited exploration. We test a non-empirical approach to understanding and optimizing nuclear physics ANNs by adapting a criticality analysis based on renormalization group flows in terms of the hyperparameters for weight/bias initialization, training rates, and the ratio of depth to width. This treatment utilizes the statistical properties of neural network initialization to find a generating functional for network outputs at any layer, allowing for a path integral formulation of the ANN outputs as a Euclidean statistical field theory. We use a prototypical example to test the applicability of this approach: a simple ANN for nuclear binding energies. We find that with training using a stochastic gradient descent optimizer, the predicted criticality behavior is realized, and optimal performance is found with critical tuning. However, the use of an adaptive learning algorithm leads to somewhat superior results without concern for tuning and thus obscures the analysis. Nevertheless, the criticality analysis offers a way to look within the black box of ANNs, which is a first step towards potential improvements in network performance beyond using adaptive optimizers.

artificial neural network↗
DOE OSTI2025

Day-Ahead Probabilistic Forecasting of Net-Load and Demand Response Potentials with High Penetration of Behind-the-Meter Solar-plus-Storage

The goal of this project is to develop advanced methods for day-ahead net-load forecasting, by leveraging the state-of-the-art machine learning techniques. The developed models produce both point and probabilistic forecasts for a variety of use cases, and are versatile to work with different types of data sets. The innovation lies in the novel design of the architectures, leveraging the most recent advances in machine learning that have not been explored in power systems, accompanied by techniques in the broader artificial intelligence fields such as fuzzy systems. This project has achieved the following accomplishments: (1) preprocessing of over 10 data sets covering varying geographical regions, time horizons, and system levels, which form a robust foundation for training and evaluating forecasting models across a wide range of realistic grid scenarios; (2) development of an interactive web app that enables exploratory analysis of load and generation data, and supports better understanding of data trends, anomalies, and correlations, facilitating model development and stakeholder engagement; (3) implementation of over 10 benchmark models for point and probabilistic forecasting, which include a mix of conventional machine learning methods and state-of-the-art deep learning approaches, providing a comprehensive baseline for performance comparison and validation of the proposed models; (4) development of a fuzzy system based gradient boosting model, tailored for small (less than 3 years) data sets, which achieves a mean absolute percentage error (MAPE) of 4% for point forecasting and a 20% improvement in average pinball loss for probabilistic forecasting; (5) development of a Transformer (a state-of-the-art deep learning architecture) based neural network model, tailored for large (3 years or more) data sets, which achieves a MAPE of 2% for point forecasting and a 20% improvement in average pinball loss for probabilistic forecasting; (6) development of a methodology for quantifying DR potential, and extensions of the previous models for multi-target forecasting of net load and DR potential, which achieve a MAPE of 10% for DR potential.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Nonlinear thermodynamic computing out of equilibrium

We present the design for a thermodynamic computer that can perform arbitrary nonlinear calculations in or out of equilibrium. Simple thermodynamic circuits, fluctuating degrees of freedom in contact with a thermal bath and confined by a quartic potential, display an activity that is a nonlinear function of their input. Such circuits can therefore be regarded as thermodynamic neurons, and can serve as the building blocks of networked structures that act as thermodynamic neural networks, universal function approximators whose operation is powered by thermal fluctuations. We simulate a digital model of a thermodynamic neural network, and show that its parameters can be adjusted by genetic algorithm to perform nonlinear calculations at specified observation times, regardless of whether the system has attained thermal equilibrium. This work expands the field of thermodynamic computing beyond the regime of thermal equilibrium, enabling fully nonlinear computations, analogous to those performed by classical neural networks, at specified observation times.

Whitelam, Stephen [Lawrence Berkeley National Labo↗
DOE OSTI2025

First measurement of neutron capture multiplicity in neutrino-oxygen neutral-current quasielasticlike interactions using an accelerator neutrino beam

We report the first measurement of neutron capture multiplicity in neutrino-oxygen neutral-current quasielasticlike interactions at the gadolinium-loaded Super-Kamiokande detector using the T2K neutrino beam, which has a peak energy of about 0.6 GeV. A total of 30 neutral-current quasielasticlike event candidates were selected from T2K data corresponding to an exposure of 1.76 × 10 20 protons on target. The 𝛾 ray signals resulting from neutron captures were identified using a neural network. The flux-averaged mean neutron capture multiplicity was measured to be 1.37 ± 0.33 (stat.)$^{+0.17}_{−0.27}$ (syst.), which is compatible within 2.3 sigma than predictions obtained using our nominal simulation. We discuss potential sources of systematic uncertainty in the prediction and demonstrate that a significant portion of this discrepancy arises from the modeling of hadron-nucleus interactions in the detector medium.

particle interactions↗
DOE OSTI2025

Optimizing Deep Learning Models for Climate-Related Natural Disaster Detection from UAV Images and Remote Sensing Data

This research study utilized artificial intelligence (AI) to detect natural disasters from aerial images. Flooding and desertification were two natural disasters taken into consideration. The Climate Change Dataset was created by compiling various open-access data sources. This dataset contains 6334 aerial images from UAV (unmanned aerial vehicles) images and satellite images. The Climate Change Dataset was then used to train Deep Learning (DL) models to identify natural disasters. Four different Machine Learning (ML) models were used: convolutional neural network (CNN), DenseNet201, VGG16, and ResNet50. These ML models were trained on our Climate Change Dataset so that their performance could be compared. DenseNet201 was chosen for optimization. All four ML models performed well. DenseNet201 and ResNet50 achieved the highest testing accuracies of 99.37% and 99.21%, respectively. This research project demonstrates the potential of AI to address environmental challenges, such as climate change-related natural disasters. This study’s approach is novel by creating a new dataset, optimizing an ML model, cross-validating, and presenting desertification as one of our natural disasters for DL detection. Three categories were used (Flooded, Desert, Neither). Our study relates to AI for Climate Change and Environmental Sustainability. Drone emergency response would be a practical application for our research project.

AI↗
DOE OSTI2024

Comprehensive AI-based System for Control, Sensor Estimation, and Fault Detection of Cascaded Multilevel Inverters

In this paper, an Artificial Intelligence-based (AI) system is proposed for an 11-level cascaded H-bridge multilevel inverter (MLI) with the aims of harmonic suppression and reliability enhancement. The system consists of three seamlessly integrated Neural Networks (NNs). First, a multilayer perceptron is used to generalize the optimal switching angles for selective harmonic elimination under non-equal DC voltages. Next, an autoencoder NN estimates the voltage sensor readings to address potential drifting. Finally, a perceptron NN detects inverter faults based solely on the output voltage of the MLI. Simulation scenarios were evaluated, and the results show that the proposed system provides a comprehensive solution for the robust operation of the MLI. The proposed solution is capable of minimizing the targeted harmonics orders with minimal impact on the fundamental voltage, even when the voltage sensor drifts. Furthermore, the inverter under fault conditions was successfully identified.

Rezende da Costa Reis Kimpara, Renata↗
DOE OSTI2025

Machine learning models for PDE constrained optimization

Partial differential equation (PDE)-constrained optimization problems arise in a variety of scientific and engineering applications, such as topology optimization, electrodynamics, fluid dynamics, and structural dynamics. However, these problems are often challenging and computationally expensive to solve, due to the need to solve the PDEs within the optimization loop. One approach to reducing the computational cost of these methods while providing convergence guarantees is through inexact trust region methods; this method uses lower fidelity solutions of the PDE at early stages of the optimization and adjusts the required accuracy of inexact PDE solvers as the optimization progresses. In this work, we explore the use of machine learning based surrogate models with these inexact trust region methods. We first demonstrate the potential of this approach by using Gaussian processes as the surrogate model and test this on a simple PDE-constrained optimization problem. We then document explorations into improving the computational costs of evolutional deep neural network / neural Galerkin methods, with the eventual goal of using these methods with the inexact trust region algorithms. We are able to speed up these approaches, albeit at the cost of lower accuracy.

97 MATHEMATICS AND COMPUTING↗