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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
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Predicting Adverse Events and their Precursors in Aviation Using Multi-Class Multiple-Instance Learning

In recent years, there has been a rapid growth in the application of machine learning techniques that leverage aviation data collected from commercial airline operations to improve safety. Anomaly detection and predictive maintenance have been the main targets for machine learning applications. However, this paper focuses on the identification of precursors, which is a relatively newer application. Precursors are events correlated with adverse events that happen prior to the adverse event itself. Therefore, precursor mining provides many benefits including understanding the reasons behind a safety incident and the ability to identify signatures, which can be tracked throughout a flight to alert the operators of an potential upcoming adverse event. This work proposes using the multiple-instance learning (MIL) framework, a weakly supervised learning task, combined with a carefully designed Multi-Head Convolutional Neural Networks-Recurrent Neural Networks (MHCNN-RNN) architecture to predict different type of adverse events for any given flights and identify their precursors with little to no post-processing.Results obtained show that the MHCNN-RNN is able to accurately forecast high speed and high path angle events during the approach, and that it is also capable of determining the aircraft’s parameters that are correlated to these events. These parameters can be considered precursors to the events.

multiple instance learning↗
DOE OSTI2025

Robust Multi-fidelity Bayesian Optimization with Deep Kernel and Partition

Multi-fidelity Bayesian optimization (MFBO) is a powerful approach that utilizes lowfidelity, cost-effective sources to expedite the exploration and exploitation of a high-fidelity objective function. Existing MFBO methods with theoretical foundations either lack justification for performance improvements over single-fidelity optimization or rely on strong assumptions about the relationships between fidelity sources to construct surrogate models and direct queries to low-fidelity sources. To mitigate the dependency on cross-fidelity assumptions while maintaining the advantages of low-fidelity queries, we introduce a random sampling and partition-based MFBO framework with deep kernel learning. This framework is robust to cross-fidelity model misspecification and explicitly illustrates the benefits of low-fidelity queries. Our results demonstrate that the proposed algorithm effectively manages complex cross-fidelity relationships and efficiently optimizes the target fidelity function.

Zhang, Fengxue [University of Chicago, Illinois, U↗
DOE OSTI2025

A framework to evaluate machine learning crystal stability predictions

The rapid adoption of machine learning in various scientific domains calls for the development of best practices and community agreed-upon benchmarking tasks and metrics. We present Matbench Discovery as an example evaluation framework for machine learning energy models, here applied as pre-filters to first-principles computed data in a high-throughput search for stable inorganic crystals. We address the disconnect between (1) thermodynamic stability and formation energy and (2) retrospective and prospective benchmarking for materials discovery. Alongside this paper, we publish a Python package to aid with future model submissions and a growing online leaderboard with adaptive user-defined weighting of various performance metrics allowing researchers to prioritize the metrics they value most. To answer the question of which machine learning methodology performs best at materials discovery, our initial release includes random forests, graph neural networks, one-shot predictors, iterative Bayesian optimizers and universal interatomic potentials. We highlight a misalignment between commonly used regression metrics and more task-relevant classification metrics for materials discovery. Accurate regressors are susceptible to unexpectedly high false-positive rates if those accurate predictions lie close to the decision boundary at 0 eV per atom above the convex hull. The benchmark results demonstrate that universal interatomic potentials have advanced sufficiently to effectively and cheaply pre-screen thermodynamic stable hypothetical materials in future expansions of high-throughput materials databases.

Riebesell, Janosh↗
DOE OSTI2025

Machine Learning for Automated Weld Quality Monitoring and Control

Resistance Spot Welding (RSW) is a critical process in the automotive industry, valued for its cost-effectiveness, short cycle time, and robustness. However, achieving consistent high-quality joints remains challenging due to the complex interplay of various factors, like materials, processes, and manufacturing uncertainties, etc. Under the collaborative project between Oak Ridge National Laboratory (ORNL) and General Motors (GM), we have developed a robust and expansible machine learning (ML) framework aimed at enhancing quality control in RSW. By harnessing the power of machine learning, we have developed the ability to ensure every aspect of the welding process, from the initial process design stage to the final weld joint quality. The framework operates by analyzing a variety of data streams, including in-line process signals, process parameters, materials, and postprocessed weld joint data. Through this analysis, the models have been trained to detect deviations from optimal quality standards, leveraging their ability to identify signature data patterns and anomalies within in-line signals and construct complex correlations between these signals and weld quality parameters. Meanwhile, the machine learning framework is designed to adapt to a variety of materials, including high strength steels and aluminum alloys, etc. Its flexible architecture facilitates the incorporation of diverse data sources and features, enabling precise modeling and prediction across a broad range of material properties and weld quality variables. The expansible ML frameworks represent a promising transformation in weld quality monitoring and control, empowering industry to achieve high levels of efficiency, consistency, and reliability in manufacturing.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Machine Learning for Automated Weld Quality Monitoring and Control

Resistance Spot Welding (RSW) is a critical process in the automotive industry, valued for its cost-effectiveness, short cycle time, and robustness. However, achieving consistent high-quality joints remains challenging due to the complex interplay of various factors, like materials, processes, and manufacturing uncertainties, etc. Under the collaborative project between Oak Ridge National Laboratory (ORNL) and General Motors (GM), we have developed a robust and expansible machine learning (ML) framework aimed at enhancing quality control in RSW. By harnessing the power of machine learning, we have developed the ability to ensure every aspect of the welding process, from the initial process design stage to the final weld joint quality. The framework operates by analyzing a variety of data streams, including in-line process signals, process parameters, materials, and postprocessed weld joint data. Through this analysis, the models have been trained to detect deviations from optimal quality standards, leveraging their ability to identify signature data patterns and anomalies within in-line signals and construct complex correlations between these signals and weld quality parameters. Meanwhile, the machine learning framework is designed to adapt to a variety of materials, including high strength steels and aluminum alloys, etc. Its flexible architecture facilitates the incorporation of diverse data sources and features, enabling precise modeling and prediction across a broad range of material properties and weld quality variables. The expansible ML frameworks represent a promising transformation in weld quality monitoring and control, empowering industry to achieve high levels of efficiency, consistency, and reliability in manufacturing.

42 ENGINEERING↗
DOE OSTI2025

OmniFed: A Modular Framework for Configurable Federated Learning from Edge to HPC

Federated Learning (FL) is critical for edge and High Performance Computing (HPC) where data is not centralized and privacy is crucial. We present OmniFed, a modular framework designed around decoupling and clear separation of concerns for configuration, orchestration, communication, and training logic. Its architecture supports configuration-driven prototyping and code-level override-what-you-need customization. We also support different topologies, mixed communication protocols within a single deployment, and popular training algorithms. It also offers optional privacy mechanisms including Differential Privacy (DP), Homomorphic Encryption (HE), and Secure Aggregation (SA), as well as compression strategies. These capabilities are exposed through well-defined extension points, allowing users to customize topology and orchestration, learning logic, and privacy/compression plugins, all while preserving the integrity of the core system. We evaluate multiple models and algorithms to measure various performance metrics. By unifying topology configuration, mixed-protocol communication, and pluggable modules in one stack, OmniFed streamlines FL deployment across heterogeneous environments. Github repository is available at https://github.com/at-aaims/OmniFed.

Tyagi, Sahil [ORNL] (ORCID:0009000783144745)↗
DOE OSTI2025

Deep Active Learning based Experimental Design

This project is an implementation of the Deep Active Learning (DeepAL) framework from the paper Deep Active Learning based Experimental Design to Uncover Synergistic Genetic Interactions for Host Targeted Therapeutics

Zhu, Haonan [Lawrence Livermore National Laborator↗
DOE OSTI2024

Identifying Neutrino Final States and Energies in MicroBooNE with New Deep-Learning Based LArTPC Reconstruction Frameworks

MicroBooNE, a Liquid Argon Time Projection Chamber (LArTPC) located in the $\nu_{\mu}$-dominated Booster Neutrino Beam at Fermilab, has been studying $\nu_{e}$ charged-current (CC) interaction rates to shed light on the MiniBooNE low energy excess. The LArTPC technology employed by MicroBooNE provides the capability to image neutrino interactions with mm-scale precision. Computer vision and other machine learning techniques are promising tools for image processing that could boost efficiencies for selecting $\nu_{e}$-CC and other rare signals, reduce cosmic and beam-induced backgrounds, and improve the reconstruction of neutrino energies. The MicroBooNE experiment has been at the forefront of developing and testing such techniques for use in physics analyses. In this poster we overview deep-learning based reconstruction methods. We will showcase the use of a recurrent neural network to estimate neutrino energies and present a new reconstruction framework that uses convolutional neural networks to locate neutrino interaction vertices, tag pixels with track and shower labels, and perform particle identification on reconstructed clusters. We will present studies characterizing the performance of these new tools and demonstrate their effectiveness through their use in an inclusive $\nu_{e}$-CC event selection.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Identifying Neutrino Final States and Energies in MicroBooNE with New Deep-Learning Based LArTPC Reconstruction Frameworks

MicroBooNE, a Liquid Argon Time Projection Chamber (LArTPC) located in the $\nu_{\mu}$-dominated Booster Neutrino Beam at Fermilab, has been studying $\nu_{e}$ charged-current (CC) interaction rates to shed light on the MiniBooNE low energy excess. The LArTPC technology employed by MicroBooNE provides the capability to image neutrino interactions with mm-scale precision. Computer vision and other machine learning techniques are promising tools for image processing that could boost efficiencies for selecting $\nu_{e}$-CC and other rare signals, reduce cosmic and beam-induced backgrounds, and improve the reconstruction of neutrino energies. The MicroBooNE experiment has been at the forefront of developing and testing such techniques for use in physics analyses. In this poster we overview deep-learning based reconstruction methods. We will showcase the use of a recurrent neural network to estimate neutrino energies and present a new reconstruction framework that uses convolutional neural networks to locate neutrino interaction vertices, tag pixels with track and shower labels, and perform particle identification on reconstructed clusters. We will present studies characterizing the performance of these new tools and demonstrate their effectiveness through their use in an inclusive $\nu_{e}$-CC event selection.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Continental-Scale Controls on Hyporheic Respiration Revealed by Knowledge-Guided Machine Learning

Hyporheic zone sediments regulate organic matter turnover and in-stream respiration, yet controls on sediment respiration remain poorly constrained across heterogeneous river networks, limiting prediction of stream metabolism and carbon processing at continental scales. Here, we integrate observations from ~90 river corridors across the United States in the WHONDRS consortium with a knowledge-guided machine learning (KGML) framework that couples thermodynamic rate theory with machine learning to identify dominant controls on hyporheic respiration. Diagnostic analyses show that organic matter concentration and thermodynamic favorability define an upper bound on respiration potential, whereas biological catalytic capacity and physical accessibility jointly govern realized respiration rates through interaction effects. To represent unmeasurable accessibility constraints, we use the mechanistic model as a scaffold for KGML, allowing machine learning to target residual structure not explained by process theory. This hybrid framework improves predictive skill relative to both the mechanistic model alone and fully data-driven models while preserving interpretability. These results indicate that variability in hyporheic respiration is largely mechanistically structured and demonstrate how integrating process theory with explainable AI enhances predictive performance while enabling scalable synthesis of river corridor observations.

Zheng, Jianqiu↗
NASA NTRS2022

Space Applications of a Trusted AI Framework: Experiences and Lessons Learned

Artificial intelligence (AI), which encompasses machine learning (ML), has become a critical technology due to its well-established success in a wide array of applications. However, the proper application of AI remains a central topic of discussion in many safety-critical fields. This has limited its success in autonomous systems due to the difficulty of ensuring AI algorithms will perform as desired and that users will understand and trust how they operate. In response, there is growing demand for trustability in AI to address both the expectations and concerns regarding its use. The Aerospace Corporation (Aerospace) developed a Framework for Trusted AI (henceforth referred to as the framework) to encourage best practices for the implementation, assessment, and control of AI-based applications. It is generally applicable, being based on terms and definitions that cut across AI domains, and thus is a starting point for practitioners to tailor to their particular application. To help demonstrate how the framework can be tailored into mission assurance guidance for the space domain, Aerospace sought the involvement of the Jet Propulsion Laboratory (JPL) to engage with actual examples of AI-based space autonomy.

Kaufman, James↗
DOE OSTI2025

Author Correction: A framework to evaluate machine learning crystal stability predictions

In the version of this article initially published, Figs. 1–3, Table 1 and the Supplementary Information presented more models than were present in the accepted version of the article, and which were not discussed in the text. The Supplementary Information has been revised and the figures and table are now updated in the HTML and PDF versions of the article.

Riebesell, Janosh↗
DOE OSTI2026

Process‐Oriented Calibration of a Turbulence Scheme in the DOE's Global Storm‐Resolving Model Using Machine Learning

A process‐oriented calibration framework is developed for the Simplified Higher‐Order Closure (SHOC) turbulence scheme in DOE's Simple Cloud Resolving E3SM Atmospheric Model (SCREAM). This framework leverages machine learning surrogates and observational constraints to efficiently calibrate SHOC adjustable parameters across two convective regimes: clear‐sky dry convective boundary layer and fair‐weather shallow cumulus clouds from ARM observations. We use perturbed‐parameter ensembles of a doubly periodic version of SCREAM to train surrogates and apply Markov Chain Monte Carlo sampling guided by cost functions based on benchmarking large‐eddy simulations and observations to identify optimized parameter sets that perform well in both regimes. The calibrated SHOC parameters substantially improve boundary‐layer turbulence and cloud boundaries, and modeled cloud fraction and radiative effects align better with observations than the default. These results demonstrate that combining multiple process‐specific convective regimes with machine‐learning surrogates can reduce parametric uncertainties and yield a model more faithful to cloud–turbulence interactions.

58 GEOSCIENCES↗
DOE OSTI2025

Inverse design of photonic surfaces via multi fidelity ensemble framework and femtosecond laser processing

We demonstrate a multi-fidelity (MF) machine learning ensemble framework for the inverse design of photonic surfaces, trained on a dataset of 11,759 samples that we fabricate using high throughput femtosecond laser processing. The MF ensemble combines an initial low fidelity model for generating design solutions, with a high fidelity model that refines these solutions through local optimization. The combined MF ensemble can generate multiple disparate sets of laser-processing parameters that can each produce the same target input spectral emissivity with high accuracy (root mean squared errors < 2%). SHapley Additive exPlanations analysis shows transparent model interpretability of the complex relationship between laser parameters and spectral emissivity. Finally, the MF ensemble is experimentally validated by fabricating and evaluating photonic surface designs that it generates for improved efficiency energy harvesting devices. Our approach provides a powerful tool for advancing the inverse design of photonic surfaces in energy harvesting applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Scalable learning of potentials to predict time-dependent Hartree–Fock dynamics

We propose a framework to learn the time-dependent Hartree–Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Although the entire TDHF Hamiltonian, including the inter-electronic potential, can be computed from first principles, we use this problem as a testbed to develop strategies that can be applied to learn a priori unknown terms that arise in other methods/approaches to quantum dynamics, e.g., emerging problems such as learning exchange–correlation potentials for time-dependent density functional theory. We develop, train, and test three models of the TDHF inter-electronic potential, each parameterized by a four-index tensor of size up to 60 × 60 × 60 × 60. Two of the models preserve Hermitian symmetry, while one model preserves an eight-fold permutation symmetry that implies Hermitian symmetry. Across seven different molecular systems, we find that accounting for the deeper eight-fold symmetry leads to the best-performing model across three metrics: training efficiency, test set predictive power, and direct comparison of true and learned inter-electronic potentials. All three models, when trained on ensembles of field-free trajectories, generate accurate electron dynamics predictions even in a field-on regime that lies outside the training set. To enable our models to scale to large molecular systems, we derive expressions for Jacobian-vector products that enable iterative, matrix-free training.

97 MATHEMATICS AND COMPUTING↗