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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Machine Learning-Enabled Image Classification for Automated Electron Microscopy

Abstract Traditionally, materials discovery has been driven more by evidence and intuition than by systematic design. However, the advent of “big data” and an exponential increase in computational power have reshaped the landscape. Today, we use simulations, artificial intelligence (AI), and machine learning (ML) to predict materials characteristics, which dramatically accelerates the discovery of novel materials. For instance, combinatorial megalibraries, where millions of distinct nanoparticles are created on a single chip, have spurred the need for automated characterization tools. This paper presents an ML model specifically developed to perform real-time binary classification of grayscale high-angle annular dark-field images of nanoparticles sourced from these megalibraries. Given the high costs associated with downstream processing errors, a primary requirement for our model was to minimize false positives while maintaining efficacy on unseen images. We elaborate on the computational challenges and our solutions, including managing memory constraints, optimizing training time, and utilizing Neural Architecture Search tools. The final model outperformed our expectations, achieving over 95% precision and a weighted F-score of more than 90% on our test data set. This paper discusses the development, challenges, and successful outcomes of this significant advancement in the application of AI and ML to materials discovery.

Materials Science↗
DOE OSTI2022

Machine Learning assisted optimization and parameter space exploration dataset of spin ice Hamiltonian

This repository contains both simulated and experimental structure factor data for the data challenge involving the inverse scattering problem. The simulated data were generated during a machine-learning-assisted optimization routine described in ref[1]. The experimental structure factor was measured on a rare-earth oxide, Dy2Ti2O7 using diffuse neutron scattering from time-of-flight techniques on the CORELLI instrument at the Spallation Neutron Source, Oak Ridge National Laboratory. A Metropolis Monte Carlo code implemented to run in a High-performance computing setting was used to calculated simulated structure factors for the spin-ice Hamiltonian at 680 mK, which is the same temperature as for the experimental data. The total size of all the files in this repository is 5.12 GB. A detailed description of the files is given below. ExperimentalData_630mK.dat – A linearized version of 3-dimensional experimental data of size 61×81×21. This data was processed to remove an estimation of non-magnetic background, including nuclear scattering signal and instrumentation background. Parameters.dat – 6700 samples were evaluated over the 4-dimensional parameter space (J_1, J_2, J_3 and J_(3^' )). There is an additional parameter, D in the spin Hamiltonian to mimic the dipolar interaction between magnetic ions. However, this parameter, D was fixed to a value determined by prior work. This file contains five columns for the parameters J_1, J_2, J_3, J_(3^' ) and D respectively. 3D_Simulation_Data.dat – The simulated structure factor, S(Q) data are included in this file. Each raw contains a linearized array of 3D volumes of S(Q) calculated for the parameter set given in the corresponding row of the file Parameters.dat. The size of the volume data was matched to the experimental data. Qx(h,-h,0).dat, Qy(k,k,-2k).dat, Qz(l,l,l).dat – These files contain the h, k, and l values along with the reciprocal vectors [h,-h,0], [k,k,-2k] and [l,l,l] respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Molecular simulation using transfer-learned potentials for the disordered nanoscale structure of nitrogen-doped nanoporous carbons

Machine learning (ML)-based molecular dynamics (MD) simulations of the formation of a class of N-doped nanoporous carbons are performed to assess their disordered partially graphitized nanoscale structure. The study is motivated by the effectiveness of so-called nitrogen assembly carbons (NACs) for catalysis applications. Benchmark simulations for pure-C disordered graphitic systems reveal the importance of reliably capturing the vdW component of the potentials in order to accurately describe the tendency for layering of disordered graphene-like sheets. In our modeling, this is achieved by a transfer learning strategy incorporating features of the energetics from the optB88-vdW DFT functional into potentials initially trained with a less expensive functional, thereby providing a superior description of the pure-C systems. Generation from MD simulations of realistic partially graphitized structures is significantly more challenging for N-doped versus for pure C systems. However, such structures are achieved by a tailored MD simulation protocol mimicking the experimental synthesis process and in particular incorporating an annealing and subsequent quenching stages. Simulated PXRD patterns effectively reproduce the features of experimental observations for NACs, including the appearance of a prominent but broad (002) peak at around 25, and the development of another weaker feature associated with in-layer ordering of mixed C-N graphene-like sheets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Machine learning for accuracy in density functional approximations

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the predictive power of computationally efficient electronic structure methods, such as density functional theory, to chemical accuracy and to correct for fundamental errors in density functional approaches. In this paper, recent progress in applying machine learning to improve the accuracy of density functional and related approximations is reviewed. Promises and challenges in devising machine learning models transferable between different chemistries and materials classes are discussed with the help of examples applying promising models to systems far outside their training sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Monte Carlo Driven MDI Optimization at a Muon Collider

A Muon Collider represents a very interesting possibility for a future machine to explore the energy frontier in particle physics. However, to reach the needed luminosity, beam intensities of the order of 10⁹–10¹² muons per bunch are needed. In this context, the Beam-Induced Background must be taken into account for its effects on magnets and detector. Several mitigation strategies can however be conceived. In this view, it is of crucial importance to develop a flexible tool that allows to easily reconstruct the machine geometry in a Monte Carlo code, allowing to simulate in detail the interaction of muon decay products in the machine, while being able to change the machine optics itself to find the best configuration. In this contribution, a possible approach to such a purpose is presented, based on FLUKA for the Monte Carlo simulation and on LineBuilder for the geometry reconstruction. Results based on the 1.5 TeV machine optics developed by the MAP collaboration are discussed, as well as a first approach to possible mitigation strategies.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Using mechanistic models and machine learning to design single-color multiplexed nascent chain tracking experiments

mRNA translation is the ubiquitous cellular process of reading messenger-RNA strands into functional proteins. Over the past decade, large strides in microscopy techniques have allowed observation of mRNA translation at a single-molecule resolution for self-consistent time-series measurements in live cells. Dubbed Nascent chain tracking (NCT), these methods have explored many temporal dynamics in mRNA translation uncaptured by other experimental methods such as ribosomal profiling, smFISH, pSILAC, BONCAT, or FUNCAT-PLA. However, NCT is currently restricted to the observation of one or two mRNA species at a time due to limits in the number of resolvable fluorescent tags. In this work, we propose a hybrid computational pipeline, where detailed mechanistic simulations produce realistic NCT videos, and machine learning is used to assess potential experimental designs for their ability to resolve multiple mRNA species using a single fluorescent color for all species. Our simulation results show that with careful application this hybrid design strategy could in principle be used to extend the number of mRNA species that could be watched simultaneously within the same cell. We present a simulated example NCT experiment with seven different mRNA species within the same simulated cell and use our ML labeling to identify these spots with 90% accuracy using only two distinct fluorescent tags. We conclude that the proposed extension to the NCT color palette should allow experimentalists to access a plethora of new experimental design possibilities, especially for cell Signaling applications requiring simultaneous study of multiple mRNAs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Detection of the pairwise kinematic Sunyaev-Zel’dovich effect and pairwise velocity with DESI DR1 galaxies and ACT DR6 and Planck CMB data

We present a 9.3⁢𝜎 detection of the pairwise kinematic Sunyaev-Zel’dovich (kSZ) effect by combining a sample of 913,286 Luminous Red Galaxies (LRGs) from the Dark Energy Spectroscopic Instrument Data Release 1 (DESI DR1) catalog and coadded Atacama Cosmology Telescope (ACT DR6) and Planck cosmic microwave background (CMB) temperature maps. This represents the highest-significance pairwise kSZ measurement to date. The analysis uses three ACT CMB temperature maps: coadded 150 GHz, total frequency maps, and a component separated Internal Linear Combination (ILC) map, all of which cover 19,000 square degrees of the sky from Advanced ACTPol observations conducted between 2017 and 2022. Comparison of the results of these three maps serves as a consistency check for potential foreground contamination that may depend on the observation frequency. An estimate of the best-fit mass-averaged optical depth is obtained by comparing the pairwise kSZ curve with the linear theory prediction of the pairwise velocity under the best-fit Planck cosmology and is compared with predictions from simulations. This estimate serves as a reference point for future comparisons with thermal SZ–derived optical depth measurements for the same DESI cluster samples, which will be presented in a companion paper. Finally, we employ a machine learning approach, trained on simulations to estimate the optical depth for 456,803 DESI LRG-identified clusters within the simulated mass range ( ≳ 10 13 ⁢𝑀 ⊙ ). These are combined with the measured kSZ signal to infer the individual cluster peculiar velocities, providing the opportunity to constrain the behavior of gravity and the dark sector over a range of cosmic scales and epochs.

Gong, Yulin [Cornell University] (ORCID:0000000346↗
DOE OSTI2022

On the Use of Satellite Nightlights for Power Outages Prediction

Hurricanes are a dominant disaster in the Caribbean, always causing serious power outages throughout the islands. Hurricane Maria was a prime example, causing unimaginable destruction of the power infrastructure of Puerto Rico (PR). Consequently, one month after the hurricane landfall, approximately 80% of the population was still without power. After an event of such massive destruction, the electric power restoration process progresses very slowly. This timeline can be improved using power outage (PO) forecast models that help identify the vulnerable places before the hurricane landfall. Generally, these models are trained with historical power outages records, associated data on weather conditions, and additional information about the natural and built environments. However, PO records are often difficult to acquire, and, in many instances, the power utility companies may not record them. This study utilizes a satellite-based Visible Infrared Imaging Radiometer Suite (VIIRS) night light data product as a surrogate for the power delivery to predict hurricane-induced PO in areas having limited to nonexistent historical data records. The processed satellite data is then used along with geographic variables, and simulated weather data to formulate machine learning-based algorithms to predict PO for future hurricane events. These models are applied and validated in the context of the PR catastrophic storm, Hurricane Maria.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Interpretation of Ion Irradiation and Neutron Irradiation Damage in Additively Manufactured 316 Stainless Steel using Multiscale Modeling

The accelerated adoption of nuclear energy necessitates advanced manufacturing technologies, such as additive manufacturing, to meet heightened supply chain requirements and support innovative reactor technologies. Due to the unique microstructural characteristics of additively manufactured materials under distinct solidification conditions, comprehensive evaluation of their performance in reactor environments is essential. The Advanced Materials and Manufacturing Technologies program under the Department of Energy's Office of Nuclear Energy focuses on understanding the irradiation performance and damage evolution of laser powder bed fusion 316 stainless steel, with an emphasis on integrating ion and neutron irradiation data to accelerate the development and qualification of materials for advanced nuclear reactor applications. While ion irradiation is a cost- and time-effective method, modeling and simulation are required to interpret the data for the broader range of irradiation conditions encountered in advanced reactors. In fiscal year 2025, integrated multiscale modeling and simulations were conducted to assess irradiation damage in additively manufactured 316 stainless steel. Key outcomes include predictions of chromium enrichment at grain boundaries, nickel enrichment at dislocation cell walls and void surfaces, and heterogeneous void evolution under ion and neutron irradiation conditions. Cluster dynamics simulations revealed the coarsening of voids at high irradiation temperatures and the suppression of void growth by high network dislocation density, while also demonstrating significant growth and coarsening of voids and self-interstitial atom loops at low dose rates. Machine learning-accelerated atomistic simulations highlighted the impact of the local environment and chromium concentration on vacancy diffusivity, providing key insights on the influence of composition on void swelling and radiation-induced segregation. Additionally, molecular dynamics simulations demonstrated the presence of defect production bias and a significant effect of carbon content on defect cluster behavior. These combined efforts aim to predict the performance of additively manufactured materials under various reactor conditions, supporting their qualification for nuclear reactor applications by interpreting ion irradiation data. This report underscores the potential of integrated multiscale modeling to analyze ion irradiation data in the effort to accelerate the qualification of additively manufactured materials for nuclear reactor components.

316 stainless steel↗
DOE OSTI2020

Machine Learning-Based Upscaling of Finite-Size Molecular Dynamics Diffusion Simulations for Binary Fluids

Molecular diffusion coefficients calculated using molecular dynamics (MD) simulations suffer from finite-size (i.e., finite box size and finite particle number) effects. Results from finite-sized MD simulations can be upscaled to infinite simulation size by applying a correction factor. For self-diffusion of single-component fluids, this correction has been well-studied by many researchers including Yeh and Hummer (YH); for binary fluid mixtures, a modified YH correction was recently proposed for correcting MD-predicted Maxwell–Stephan (MS) diffusion rates. In this study we use both empirical and machine learning methods to identify improvements to the finite-size correction factors for both self-diffusion and MS diffusion of binary Lennard-Jones (LJ) fluid mixtures. Using artificial neural networks (ANNs), the error in the corrected LJ fluid diffusion is reduced by an order of magnitude versus existing YH corrections, and the ANN models perform well for mixtures with large dissimilarities in size and interaction energies where the YH correction proves insufficient.

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

Divertor detachment and heat exhaust mitigation control in KSTAR with tungsten divertor

KSTAR has recently undergone an upgrade to use a new tungsten divertor to run experiments in ITER-relevant scenarios. Even with a high melting point of tungsten, it is important to control the heat flux impinging on tungsten divertor targets to minimize sputtering and contamination of the core plasma. Heat flux on the divertor is often controlled by increasing the degree of detachment of scrape-off layer plasma from the target plates. In this work, we have demonstrated successful divertor detachment and heat exhaust dissipation control experiments using two different methods. The first method uses attachment fraction as a control variable which is estimated using ion saturation current measurements from embedded Langmuir probes in the divertor. The second method uses a novel machine-learning-based surrogate model of 2D UEDGE simulation database, DivControlNN. We demonstrated running inference operation of DivControlNN in realtime to estimate heat flux at the divertor and use it as the control variable in a feedback loop with impurity gas flow. We present interesting insights from these experiments including a systematic approach to tuning controllers and discuss future improvements in the control infrastructure and control variables for future burning plasma experiments.

KSTAR tungsten divertor operations↗
DOE OSTI2023

Development of a machine-learning-based ionic-force correction model for quantum molecular dynamic simulations of warm dense matter

In this work Δ learning is used to map orbital-free density functional theory (OF-DFT) ionic forces to the corresponding Kohn-Sham (KS) DFT ionic forces. The development of the approximate force difference in terms of the ion positions is constructed and serves as a stand in for the ground truth force difference. Descriptor vectors for ion configurations are constructed using all distance between ions in conjunction with an indexing based on a nearest neighbor ranking. It is demonstrated that such a scheme of descriptors can uniquely describe an ionic configuration up to a rotation and reflection when no ambiguity in the nearest neighbor ranking exists. How to handle the case when an ambiguity exists in the nearest neighbor ranking is discussed. As a proof of principle, the model is trained and tested on warm dense hydrogen at temperatures between 1 and 15 eV. Once tested, the model was used to perform molecular dynamic simulations of warm dense hydrogen. Furthermore, the resulting energies and pressures are within 1% and 2% of their respective target KS values.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Phase instability-coupled fracture behavior in garnet LLZO solid electrolytes: a machine learning-enabled atomistic study

Fracture in the garnet-type solid electrolyte Li 7 La 3 Zr 2 O 12 (LLZO) poses a critical threat to both the performance and safety of solid-state batteries. To unravel the coupled chemomechanical processes that govern fracture in LLZO under external loading, we carry out large-scale molecular-dynamics simulations with a validated machine-learning force field. Our results demonstrate that triaxial stresses at crack flanks trigger a localized cubic-to-tetragonal phase transformation, which is accompanied by Li-ion rearrangement. The emergent tetragonal domains feature lattice contraction normal to the fracture plane, imposing coherent misfit strains that provide an additional driving force for further crack propagation. Crucially, introducing Li deficiencies stabilizes the cubic phase, postponing the phase transition and thereby delaying fracture initiation. These findings highlight the role of intrinsic phase instability in dictating LLZO's fracture resistance and its critical connection to local Li concentration. This chemomechanical coupling points toward targeted strategies to enhance the mechanical robustness of garnet electrolytes, including tuning Li content, ensuring dopant homogeneity, and refining processing protocols.

Materials science↗
DOE OSTI2024

A machine learning estimator trained on synthetic data for real-time earthquake ground-shaking predictions in Southern California

Abstract After large-magnitude earthquakes, a crucial task for impact assessment is to rapidly and accurately estimate the ground shaking in the affected region. To satisfy real-time constraints, intensity measures are traditionally evaluated with empirical Ground Motion Models that can drastically limit the accuracy of the estimated values. As an alternative, here we present Machine Learning strategies trained on physics-based simulations that require similar evaluation times. We trained and validated the proposed Machine Learning-based Estimator for ground shaking maps with one of the largest existing datasets (<100M simulated seismograms) from CyberShake developed by the Southern California Earthquake Center covering the Los Angeles basin. For a well-tailored synthetic database, our predictions outperform empirical Ground Motion Models provided that the events considered are compatible with the training data. Using the proposed strategy we show significant error reductions not only for synthetic, but also for five real historical earthquakes, relative to empirical Ground Motion Models.

Environmental Sciences & Ecology↗
DOE OSTI2025

Inference of three-dimensional hot-spot and shell morphology in inertial confinement fusion experiments using a convolutional neural network

The performance of inertial confinement fusion (ICF) implosions is sensitive to the three-dimensional (3D) morphology of the hot-spot and shell configurations. The ability to infer shell-mass uniformity and reconstruct 3D hot spots is crucial for quantifying the degradation of ignition criteria and improving symmetry in ICF implosion experiments. In this work, we present a deep-learning convolutional neural network (CNN) for reconstructing 3D hot-spot and shell structures for ICF capsules. The 3D geometry of the hot spot is reconstructed from x-ray images measured from multiple lines of sight on OMEGA. The shell configuration is inferred indirectly through machine learning using a convolutional neural network extensively trained on a dec3d simulation database. This simulation-dependent approach yields consistent agreement between reconstructed 3D shell densities and machine-learning optimized dec3d simulation results. This work demonstrates a CNN framework that successfully reconstructs 3D capsule structures from two-dimensional images in ICF implosions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗