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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 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
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Use of Design of Experiments in Determining Neural Network Architectures for Loss of Control Detection

Abstract—We describe empirical methods for selecting a neural network architecture to implement belief state inference on generic commercial transport aircraft. We highlight a case study on the planning, execution, and analysis of a set of experiments to determine the configurations of a conditional variational autoencoder (CVAE). Our main contribution is the application of a structured method that can be used for machine learning in many aerospace applications. This method optimizes the structure and training parameters of a neural network for belief state inference, using Design of Experiments (DOE) statistical methodologies. The motivation for this specific DOE analysis was to identify the appropriate hyperparameters for measuring the CVAE reconstruction probability and latent space, such that the measurements can be used to infer qualitative state changes for the aircraft. We demonstrate that this process yields information about a trained neural network’s utility for this specific application, along with a quantifiable range of certainty. We execute 84 experiments using loss-of-control flight maneuver data from the NASA T-2 aircraft, demonstrating that this empirical process allows us to construct cheap and simple models with specific attributes amenable to belief state inference in aerospace applications.

neural networks↗
DOE OSTI2025

Machine learning-enabled multiscale modeling of mechanical deformation of aluminum and Al-SiC nanocomposites

A machine learning-enabled multiscale framework is developed for modeling the mechanical response of both pure metal and nanoparticle-reinforced metal matrix nanocomposites (MMNCs). Using aluminum–silicon carbide (Al-SiC) as an example MMNC, atomistic simulations reveal three distinct deformation mechanisms (i.e., defect-free, dislocation-based, and interface separation) governed by the interfaces between the Al matrix and SiC nanoparticles. As compared with single crystal Al, the lattice undergoes a more abrupt failure once the dislocation network becomes extensive and void nucleation initiates, whereas in Al-SiC, nanoparticle interfaces enable a more gradual progression of damage. These mechanisms are captured through a combined classification-regression neural network surrogate model that bridges atomic-scale insights with continuum-scale finite element analysis. Machine learning-enabled multiscale modeling of pure Al accurately predicted strain localization and confirmed by in-situ scanning electron microscopic tensile testing on perforated Al specimens. This study underscores the promise of integrating physics-informed machine learning with hierarchical modeling to capture the interface dominated phenomena and guide the design of advanced MMNCs.

Al-SiC↗
DOE OSTI2023

Graphic contrastive learning analyses of discontinuous molecular dynamics simulations: Study of protein folding upon adsorption

A comprehensive understanding of the interfacial behaviors of biomolecules holds great significance in the development of biomaterials and biosensing technologies. In this work, we used discontinuous molecular dynamics (DMD) simulations and graphic contrastive learning analysis to study the adsorption of ubiquitin protein on a graphene surface. Our high-throughput DMD simulations can explore the whole protein adsorption process including the protein structural evolution with sufficient accuracy. Contrastive learning was employed to train a protein contact map feature extractor aiming at generating contact map feature vectors. Subsequently, these features were grouped using the k-means clustering algorithm to identify the protein structural transition stages throughout the adsorption process. The machine learning analysis can illustrate the dynamics of protein structural changes, including the pathway and the rate-limiting step. Our study indicated that the protein–graphene surface hydrophobic interactions and the π–π stacking were crucial to the seven-stage adsorption process. Upon adsorption, the secondary structure and tertiary structure of ubiquitin disintegrated. The unfolding stages obtained by contrastive learning-based algorithm were not only consistent with the detailed analyses of protein structures but also provided more hidden information about the transition states and pathway of protein adsorption process and structural dynamics. Our combination of efficient DMD simulations and machine learning analysis could be a valuable approach to studying the interfacial behaviors of biomolecules.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Latent space mapping: Revolutionizing predictive models for divertor plasma detachment control

The inherent complexity of boundary plasma, characterized by multi-scale and multi-physics challenges, has historically restricted high-fidelity simulations to scientific research due to their intensive computational demands. Consequently, routine applications such as discharge control and scenario development have relied on faster but less accurate empirical methods. This work introduces DivControlNN, a novel machine-learning-based surrogate model designed to address these limitations by enabling quasi-real-time predictions (i.e., ~ 0.2 ms) of boundary and divertor plasma behavior. Trained on over 70,000 2D UEDGE simulations from KSTAR tokamak equilibria, DivControlNN employs latent space mapping to efficiently represent complex divertor plasma states, achieving a computational speed-up of over 10 8 compared to traditional simulations while maintaining a relative error below 20% for key plasma property predictions. During the 2024 KSTAR experimental campaign, a prototype detachment control system powered by DivControlNN successfully demonstrated detachment control on its first attempt, even for a new tungsten divertor configuration and without any fine-tuning. These results highlight the transformative potential of DivControlNN in overcoming diagnostic challenges in future fusion reactors by providing fast, robust, and reliable predictions for advanced integrated control systems.

Artificial neural networks↗
DOE OSTI2023

Transmon qubit readout fidelity at the threshold for quantum error correction without a quantum-limited amplifier

Abstract High-fidelity and rapid readout of a qubit state is key to quantum computing and communication, and it is a prerequisite for quantum error correction. We present a readout scheme for superconducting qubits that combines two microwave techniques: applying a shelving technique to the qubit that reduces the contribution of decay error during readout, and a two-tone excitation of the readout resonator to distinguish among qubit populations in higher energy levels. Using a machine-learning algorithm to post-process the two-tone measurement results further improves the qubit-state assignment fidelity. We perform single-shot frequency-multiplexed qubit readout, with a 140 ns readout time, and demonstrate 99.5% assignment fidelity for two-state readout and 96.9% for three-state readout–without using a quantum-limited amplifier.

Chen, Liangyu (ORCID:0000000250722445)↗
DOE OSTI2025

Detection of Part Porosity in Additive Manufacturing Using Machining

Monitoring of part porosity in additive manufacturing is critical for part qualification and process parameter development. This article describes the monitoring of porosity in additive manufacturing using machining. Grade 91 steel samples with different levels of porosity were additively manufactured using a laser blown-powder process. The samples were machined, and the tool position and cutting power were monitored using the machine controller and an external power transducer, respectively. Results show that the power transducer is sensitive to machining porosities. A novel approach using the standard deviation of cutting power was developed to determine the location of porosities along the length of the machining pass. Test cuts were completed at different machining process parameters. Results showed that the probability of detection was one for pore volume greater than 0.3 mm 3 at different machining parameters. In conclusion, although the detection of porosity using machining is a destructive method for evaluation, it offers a low-cost and fast approach for monitoring porosity in additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2019

FCC-ee: The Lepton Collider

Particle physics has arrived at an important moment of its history. The discovery of the Higgs boson, with a mass of 125 GeV, completes the matrix of particles and interactions that has constituted the “Standard Model” for several decades. This model is a consistent and predictive theory, which has so far proven successful at describing all phenomena accessible to collider experiments. On the other hand, several experimental facts do require the extension of the Standard Model and explanations are needed for observations such as the domination of matter over antimatter, the evidence for dark matter and the non-zero neutrino masses. Theoretical issues that need to be addressed include the hierarchy problem, the neutrality of the Universe, the stability of the Higgs boson mass upon quantum corrections and the strong CP problem. This report contains the description of a novel research infrastructure based on a highest-luminosity energy frontier electron-positron collider (FCC-ee) to address the open questions of modern physics. It will be a general precision instrument for the continued in-depth exploration of nature at the smallest scales, optimised to measure precisely the properties of the Higgs boson at the per-cent level, the Z and W bosons, the top quark and the Higgs coupling to the Z at the per-mil level. FCC-ee will provide unprecedented sensitivity to signs of new physics appearing either in the form of small deviations from the Standard Model or as rare decay processes. This collider will be implemented in stages, successively spanning the entire energy range from the Z pole over the WW threshold and H production peak to the t"t" ̅ threshold. Most of the infrastructure (e.g. underground structures, surface sites, electrical distribution, cooling & ventilation, RF systems) can be directly re-used for a subsequent highest-energy hadron collider (described in the FCC conceptual design report volume 3), serving the world-wide particle-physics community in a highly synergetic and cost-effective manner throughout the 21st century. The European Strategy for Particle Physics (ESPP) update 2013 stated “To stay at the forefront of particle physics, Europe needs to be in a position to propose an ambitious post-LHC accelerator project at CERN by the time of the next Strategy update”. The FCC study has implemented the ESPP recommendation by developing a long-term vision for an “accelerator project in a global context”. This document describes the detailed design and preparation of a construction project for a post-LHC circular lepton collider “in collaboration with national institutes, laboratories and universities worldwide”, and enhanced by a strong participation of industrial partners. Now, a coordinated preparation effort can be based on a core of an ever-growing consortium of already more than 135 institutes worldwide. The technology for constructing a high-energy, highest-luminosity circular lepton collider exists today. The FCC-ee concept comprises a power-saving twin-aperture magnet system, a continuous top-up injection scheme for stable operation and maximum integrated luminosity. Combined with an energy staging scheme, the FCC-ee represents the most efficient and most sustainable route for executing the research required to discover signs of new physics beyond the Standard Model. The step-wise energy increase of the FCC-ee does not require any additional civil engineering activities. Strategic R&D for FCC-ee aims at minimising construction cost and energy consumption, while maximising the socio-economic impact. It will mitigate residual technology-related risks and ensure that industry can benefit from an acceptable economic utility. Concerning the implementation, a preparatory phase of about eight years is both necessary and adequate to establish the project governance and organisation structures, building the international machine and experiment consortia, developing a territorial implementation plan in agreement with the host-states’ requirements, optimising the disposal of land and underground volumes and preparing the civil engineering project. Such a large-scale, international fundamental research infrastructure, tightly involving industrial partners and providing training at all education levels, will be a strong motor of economic and societal development in all participating nations. The FCC study has implemented a set of actions towards a coherent vision for the world-wide high-energy and particle physics community, providing a collaborative framework for topically complementary and geographically well-balanced contributions. This conceptual design report lays the foundation for a subsequent infrastructure preparatory and technical design phase.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Machine Learning Analysis of Impact of Western US Fires on Central US Hailstorms

Fires, including wildfires, harm air quality and essential public services like transportation, communication, and utilities. These fires can also influence atmospheric conditions, including temperature and aerosols, potentially affecting severe convective storms. Here, we investigate the remote impacts of fires in the western United States (WUS) on the occurrence of large hail (size: $\geqslant$ 2.54 cm) in the central US (CUS) over the 20-year period of 2001–20 using the machine learning (ML), Random Forest (RF), and Extreme Gradient Boosting (XGB) methods. The developed RF and XGB models demonstrate high accuracy (> 90%) and F1 scores of up to 0.78 in predicting large hail occurrences when WUS fires and CUS hailstorms coincide, particularly in four states (Wyoming, South Dakota, Nebraska, and Kansas). The key contributing variables identified from both ML models include the meteorological variables in the fire region (temperature and moisture), the westerly wind over the plume transport path, and the fire features (i.e., the maximum fire power and burned area). Importantly, the results confirm a linkage between WUS fires and severe weather in the CUS, corroborating the findings of our previous modeling study conducted on case simulations with a detailed physics model.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Implementing machine learning methods on QICK hardware for qubit readout & control

Quantum readout and control is a fundamental aspect of quantum computing that requires accurate measurement of qubit states. Errors emerge in all stages, from initialization to readout, and identifying errors in post-processing necessitates resource-intensive statistical analysis. In our work, we use a lightweight fully-connected neural network (NN) to classify states of a transmon system with no prior processing. Our NN accelerator yields higher fidelities (92%) than the classical matched filter method (84%). By exploiting the natural parallelism of NNs and their placement near the source of data on field-programmable gate arrays (FPGAs), we can achieve ultra-low latency on the Quantum Instrumentation Control Kit (QICK). Integrating machine learning methods on QICK opens several pathways for efficient real-time processing of quantum circuits.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Unlocking Solutions: Innovative Approaches to Identifying and Mitigating the Environmental Impacts of Undocumented Orphan Wells in the United States

In the United States, hundreds of thousands of undocumented orphan wells have been abandoned, leaving the burden of managing environmental hazards to governmental agencies or the public. These wells, a result of over a century of fossil fuel extraction without adequate regulation, lack basic information like location and depth, emit greenhouse gases, and leak toxic substances into groundwater. For most of these wells, basic information such as well location and depth is unknown or unverified. Addressing this issue necessitates innovative and interdisciplinary approaches for locating, characterizing, and mitigating their environmental impacts. Our survey of the United States revealed the need for tools to identify well locations and assess conditions, prompting the development of technologies including machine learning to automatically extract information from old records (95%+ accuracy), remote sensing technologies like aero-magnetometers to find buried wells, and cost-effective methods for estimating methane emissions. Notably, fixed-wing drones equipped with magnetometers have emerged as cost-effective and efficient for discovering unknown wells, offering advantages over helicopters and quadcopters. Efforts also involved leveraging local knowledge through outreach to state and tribal governments as well as citizen science initiatives. These initiatives aim to significantly contribute to environmental sustainability by reducing greenhouse gases and improving air and water quality.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Machine learning feature analysis illuminates disparity between E3SM climate models and observed climate change

In September of 2020, Arctic sea ice extent was the second-lowest on record. State of the art climate prediction uses Earth system models (ESMs), driven by systems of differential equations representing the laws of physics. Previously, these models have tended to underestimate Arctic sea ice loss. The issue is grave because accurate modeling is critical for economic, ecological, and geopolitical planning. We use machine learning techniques, including random forest regression and Gini importance, to show that the Energy Exascale Earth System Model (E3SM) relies too heavily on just one of the ten chosen climatological quantities to predict September sea ice averages. Furthermore, E3SM gives too much importance to six of those quantities when compared to observed data. Finally, identifying the features that climate models incorrectly rely on should allow climatologists to improve prediction accuracy.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Exciting DeePMD: Learning excited-state energies, forces, and non-adiabatic couplings

We extend the DeePMD neural network architecture to predict electronic structure properties necessary to perform non-adiabatic dynamics simulations. While learning the excited state energies and forces follows a straightforward extension of the DeePMD approach for ground-state energies and forces, how to learn the map between the non-adiabatic coupling vectors (NACV) and the local chemical environment descriptors of DeePMD is less trivial. Most implementations of machine-learning-based non-adiabatic dynamics inherently approximate the NACVs, with an underlying assumption that the energy-difference-scaled NACVs are conservative fields. We overcome this approximation, implementing the method recently introduced by Richardson [J. Chem. Phys. 158, 011102 (2023)], which learns the symmetric dyad of the energy-difference-scaled NACV. Furthermore, the efficiency and accuracy of our neural network architecture are demonstrated through the example of the methaniminium cation CH 2 NH 2 + .

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

Integrated machine learning-molecular dynamics framework for electrolyte property prediction

Electrochemical stability windows determine the operating range of battery electrolytes, yet accurate prediction remains challenging because stability emerges from statistical ensembles of local solvation environments rather than single ground-state molecular structures. Traditional density functional theory calculations on energy-minimized clusters cannot capture the thermal variations in local coordination environments and geometries that govern decomposition, while SMILES-based machine learning methods lack explicit representation of three-dimensional solvation structure and ion pairing. Here, we introduce a structure-aware machine learning framework that predicts frontier orbital energies (HOMO and LUMO) directly from molecular dynamics-sampled solvation configurations, achieving sub-0.6 eV accuracy at computational costs 3–4 orders of magnitude lower than first-principles methods. Across twelve representative battery electrolytes, we demonstrate that solvent-separated and contact ion pairs exhibit strong size- and local chemistry dependent electronic stability, with variations in coordination shifts of HOMO or LUMO level by 2–3 eV, and that extended solvation structure and partially desolvated environment further modulate stability by up to 3 eV. By encoding the statistical nature of electrochemical failure through ensemble sampling of explicit solvation geometries, our approach enables high-throughput screening and rational design of next-generation battery electrolytes with mechanistic understanding of structure–property relationships.

Energy - Storage↗
DOE OSTI2025

Artificial-intelligence-assisted analysis of 28 Si * → 7⁢𝛼 breakup data

Mid-weight 𝛼-conjugate nuclei are predicted to possess exotic toroid like resonances with high angular momenta. The search for these states in 28 Si* is the main point of two published experimental investigations of the peripheral 28 Si + 12 C reaction by Cao and collaborators and by Hannaman and collaborators. In this work, we develop a novel artificial intelligence (AI) based machine learning method utilizing the Gaussian Mixture Model (GMM) to analyze available experimental and theoretical data. Here, we additionally study the reaction with the Hybrid 𝛼-Cluster (H⁡𝛼⁢C) model. In all the examined data, our results suggest the presence of underlying structure which is close to that predicted for toroidal states.

Breakup reactions↗
DOE OSTI2022

Sampling lattices in semi-grand canonical ensemble with autoregressive machine learning

Calculating thermodynamic potentials and observables efficiently and accurately is key for the application of statistical mechanics simulations to materials science. However, naive Monte Carlo approaches, on which such calculations are often dependent, struggle to scale to complex materials in many state-of-the-art disciplines such as the design of high entropy alloys or multi-component catalysts. To address this issue, we adapt sampling tools built upon machine learning-based generative modeling to the materials space by transforming them into the semi-grand canonical ensemble. Furthermore, we show that the resulting models are transferable across wide ranges of thermodynamic conditions and can be implemented with any internal energy model U, allowing integration into many existing materials workflows. We demonstrate the applicability of this approach to the simulation of benchmark systems (AgPd, CuAu) that exhibit diverse thermodynamic behavior in their phase diagrams. Finally, we discuss remaining challenges in model development and promising research directions for future improvements.

36 MATERIALS SCIENCE↗