Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “MACHINE LEARNING”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Machine learning model explanation apparatus and methods

Explanation apparatus and methods are described. In one aspect, an explanation apparatus includes processing circuity configured to access a source instance which has been classified by a machine learning model; create associations of the source instance with a plurality of training instances; and process the associations of the source instance and the training instances to identify a first subset of the training instances which have less relevance to the classification decision of the source instance by the machine learning model compared with a second subset of the training instances; and an interface configured to communicate information to a user, and wherein the processing circuitry is configured to control the user interface to communicate the second subset of the training instances to the user as evidence to explain the classification of the source instance by the machine learning model.

Arendt, Dustin↗
DOE OSTI2026

Scalable multiplexed machine learning gas sensor chips for food classification

Multiplexed gas sensor arrays combined with machine learning have unlocked previously inaccessible applications for scent-based sensing. Current platforms are limited by overlapping sensing materials with similar compositions, leading to highly correlated responses, or multistep deposition processes that hinder scalability. In this work, we developed a 16-element monolithic chip with fully distinct sensing layers, enabling a truly heterogeneous array. The system consists of highly sensitive carbon nanotube field effect transistors that are functionalized through a single-step microdispensing method compatible with automated pipetting systems. The resulting chip produces characteristic signal patterns in response to object-specific scent profiles and, when combined with machine learning algorithms, can perform automated object identification. We demonstrate the classification of 16 different objects, including food spoilage and nut allergens, with a 92.6% overall prediction accuracy.

Bassil, Carla [University of California, Berkeley,↗
DOE OSTI2020

How Do Visual Explanations Foster End Users' Appropriate Trust in Machine Learning?

We investigated the effects of different visual explanations on users' trust in machine learning classification. We proposed three forms of visual explanations of a classification based on identifying relevant training instances. We conducted a user study to evaluate these visual explanations as well as a no explanation condition. We measured users' trust of a classifier, quantified the effects of these three forms of explanations, and assessed the changes in users' trust. We found that participants trust a classifier appropriately when an explanation is available. The combination of human, classification algorithm and understandable explanation makes better decisions than the classifier and human alone.This work advances the state-of-the-art closer to building trust-able machine learning models and informs the design and appropriate use of automated systems.

Yang, Fumeng↗
DOE OSTI2020

Machine Learning Based Cavity Fault Classification and Prediction

We report on the development of machine learning models for classifying C100 superconducting radio frequency (SRF) cavity faults in the Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Lab. CEBAF is a continuous-wave recirculating linac utilizing 418 SRF cavities to accelerate electrons up to 12 GeV through 5-passes. Of these, 96 cavities (12 cryomodules) are designed with a digital low-level RF system configured such that a cavity fault triggers waveform recordings of 17 RF signals for each of the eight cavities in the cryomodule. Subject matter experts (SME) can analyze the collected time-series data, identify which of the eight cavities faulted first, and classify the type of fault. This information is used to find trends and strategically deploy mitigations to problematic cryomodules. However, manually labeling the data is laborious and time-consuming. By leveraging machine learning, near real-time – rather than post-mortem – identification of the offending cavity and classification of the fault type has been implemented. We discuss the performance of the ML models during a recent physics run.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Reducing systematic bias in machine learning applications to J/ψ signal extraction in high-energy nuclear physics

Machine learning techniques are increasingly used in high-energy nuclear physics because they can exploit multivariate correlations more efficiently than conventional cut-based analyses. A central challenge is the construction of training samples that faithfully reproduce the detector response observed in data. Signal samples are usually derived from detector simulations; therefore, mismatches between simulation and data can degrade classifier performance and introduce systematic biases. This work presents two practical correction procedures, namely cumulative distribution function (CDF) mapping and a shift-and-scale transformation, to align simulated signal features with those measured in data. Their performance is demonstrated with $J$/$\psi$ yield measurements in $\sqrt{s_{nn}}$ = 200 GeV Ru+Ru and Zr+Zr collisions recorded by STAR. A set of self-consistency tests shows that these procedures substantially suppress the systematic bias associated with data-simulation discrepancies in machine-learning-based signal extraction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Machine Learning Potentials with the Iterative Boltzmann Inversion: Training to Experiment

Methodologies for training machine learning potentials (MLPs) with quantum-mechanical simulation data have recently seen tremendous progress. Experimental data have a very different character than simulated data, and most MLP training procedures cannot be easily adapted to incorporate both types of data into the training process. Here, we investigate a training procedure based on iterative Boltzmann inversion that produces a pair potential correction to an existing MLP using equilibrium radial distribution function data. By applying these corrections to an MLP for pure aluminum based on density functional theory, we observe that the resulting model largely addresses previous overstructuring in the melt phase. Interestingly, the corrected MLP also exhibits improved performance in predicting experimental diffusion constants, which are not included in the training procedure. The presented method does not require autodifferentiating through a molecular dynamics solver and does not make assumptions about the MLP architecture. Our results suggest a practical framework for incorporating experimental data into machine learning models to improve the accuracy of molecular dynamics simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

GeoThermalCloud: Cloud Fusion of Big Data and Multi-Physics Models using Machine Learning for Discovery, Exploration and Development of Hidden Geothermal Resources

Geothermal exploration and production are challenging, expensive and risky. The GeoThermalCloud uses Machine Learning to predict the location of hidden geothermal resources. This submission includes a training dataset for the GeoThermalCloud neural network. Machine Learning for Discovery, Exploration, and Development of Hidden Geothermal Resources.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Sub-millisecond keyhole pore detection in laser powder bed fusion using sound and light sensors and machine learning

Laser powder bed fusion is a mainstream additive manufacturing technology widely used to manufacture complex parts in prominent sectors, including aerospace, biomedical, and automotive industries. However, during the printing process, the presence of an unstable vapor depression can lead to a type of defect called keyhole porosity, which is detrimental to the part quality. In this study, we developed an effective approach to locally detect the generation of keyhole pores during the printing process by leveraging machine learning and a suite of optical and acoustic sensors. Simultaneous synchrotron x-ray imaging allows the direct visualization of pore generation events inside the sample, offering high-fidelity ground truth. A neural network model adopting SqueezeNet architecture using single-sensor data was developed to evaluate the fidelity of each sensor for capturing keyhole pore generation events. Our comparative study shows that the near infrared images gave the highest prediction accuracy, followed by 100 kHz and 20 kHz microphones, and the photodiode sensitive to processing laser wavelength had the lowest accuracy. Using a single sensor, over 90% prediction accuracy can be achieved with a temporal resolution as short as 0.1 ms. A data fusion scheme was also developed with features extracted using SqueezeNet neural network architecture and classification using different machine learning algorithms. Our work demonstrates the correlation between the characteristic optical and acoustic emissions and the keyhole oscillation behavior, and thereby provides strong physics support for the machine learning approach.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Toward Urban Water Security: Broadening the Use of Machine Learning Methods for Mitigating Urban Water Hazards

Due to the complex interactions of human activity and the hydrological cycle, achieving urban water security requires comprehensive planning processes that address urban water hazards using a holistic approach. However, the effective implementation of such an approach requires the collection and curation of large amounts of disparate data, and reliable methods for modeling processes that may be co-evolutionary yet traditionally represented in non-integrable ways. In recent decades, many hydrological studies have utilized advanced machine learning and information technologies to approximate and predict physical processes, yet none have synthesized these methods into a comprehensive urban water security plan. In this paper, we review ways in which advanced machine learning techniques have been applied to specific aspects of the hydrological cycle and discuss their potential applications for addressing challenges in mitigating multiple water hazards over urban areas. We also describe a vision that integrates these machine learning applications into a comprehensive watershed-to-community planning workflow for smart-cities management of urban water resources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Machine-Learning-aided Approach for Predicting the Thermal Expansion Behaviors in Advanced Test Reactor Capsules (NURETH-20 full paper)

Instrumented experiments at test reactors are essential to deploying new advanced reactor systems. Designing new experiments and generating data on specific conditions require both time and cost investment. A high-fidelity model of the experiment environment can be created using finite element analysis software to support the actual experiments, but computation time is still a concern in applying outcomes to real-time usage (e.g., a digital twin). This research proposes a machine-learning-aided approach to temperature and displacement predictions, based on the thickness of the outer gas gap on the experimental capsule used for the in-pile demonstration of a novel thermal conductivity probe in the Advanced Test Reactor. The capsule consisted of U10Zr fuel, a rodlet, sodium, and inner and outer capsules. There were gas gaps between the fuel and rodlet and between the inner and outer capsule. The learning data consisted of an experimental capsule’s radial distributions of temperature and displacement, as obtained from Abaqus and the physical features. For the first step, temperature was predicted using three positional parameters. Then the displacement was predicted using six different positional parameters. Each physical feature was normalized to be both nondimensional and standardized. The temperature and displacement predictions showed good agreement in all cases involving interpolation and extrapolation. Also, data similarity enhancement increased the similarity between training and target data increasing the predictive accuracy of machine-learning models. In some cases of extrapolation, the accuracy of the machine-learning model showed limited performance, but still data similarity enhancement improved the accuracy.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Ca X ML: Chemistry‐informed machine learning explains mutual changes between protein conformations and calcium ions in calcium‐binding proteins using structural and topological features

Proteins' flexibility is a feature in communicating changes in cell signaling instigated by binding with secondary messengers, such as calcium ions, associated with the coordination of muscle contraction, neurotransmitter release, and gene expression. When binding with the disordered parts of a protein, calcium ions must balance their charge states with the shape of calcium-binding proteins and their versatile pool of partners depending on the circumstances they transmit. Accurately determining the ionic charges of those ions is essential for understanding their role in such processes. However, it is unclear whether the limited experimental data available can be effectively used to train models to accurately predict the charges of calcium-binding protein variants. Here, we developed a chemistry-informed, machine-learning algorithm that implements a game theoretic approach to explain the output of a machine-learning model without the prerequisite of an excessively large database for high-performance prediction of atomic charges. We used the ab initio electronic structure data representing calcium ions and the structures of the disordered segments of calcium-binding peptides with surrounding water molecules to train several explainable models. Network theory was used to extract the topological features of atomic interactions in the structurally complex data dictated by the coordination chemistry of a calcium ion, a potent indicator of its charge state in protein. Our design created a computational tool of Ca X ML, which provided a framework of explainable machine learning model to annotate ionic charges of calcium ions in calcium-binding proteins in response to the chemical changes in an environment. Our framework will provide new insights into protein design for engineering functionality based on the limited size of scientific data in a genome space.

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

Accelerating data acquisition with FPGA-based edge machine learning: a case study with LCLS-II

New scientific experiments and instruments generate vast amounts of data that need to be transferred for storage or further processing, often overwhelming traditional systems. Edge machine learning (EdgeML) addresses this challenge by integrating machine learning (ML) algorithms with edge computing, enabling real-time data processing directly at the point of data generation. EdgeML is particularly beneficial for environments where immediate decisions are required, or where bandwidth and storage are limited. In this paper, we demonstrate a high-speed configurable ML model in a fully customizable EdgeML system using a field programmable gate array (FPGA). Our demonstration focuses on an angular array of electron spectrometers, referred to as the ‘CookieBox,’ developed for the Linac Coherent Light Source II project. The EdgeML system captures 51.2 Gbps from a 6.4 GS s −1 analog to digital converter and is designed to integrate data pre-processing and ML inside an FPGA. Our implementation achieves an inference latency of 0.2 µs for the ML model, and a total latency of 0.4 µs for the complete EdgeML system, which includes pre-processing, data transmission, digitization, and ML inference. The modular design of the system allows it to be adapted for other instrumentation applications requiring low-latency data processing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states

We report molecular-orbital-based machine learning (MOB-ML) provides a general framework for the prediction of accurate correlation energies at the cost of obtaining molecular orbitals. The application of Nesbet’s theorem makes it possible to recast a typical extrapolation task, training on correlation energies for small molecules and predicting correlation energies for large molecules, into an interpolation task based on the properties of orbital pairs. We demonstrate the importance of preserving physical constraints, including invariance conditions and size consistency, when generating the input for the machine learning model. Numerical improvements are demonstrated for different datasets covering total and relative energies for thermally accessible organic and transition-metal containing molecules, non-covalent interactions, and transition-state energies. MOB-ML requires training data from only 1% of the QM7b-T dataset (i.e., only 70 organic molecules with seven and fewer heavy atoms) to predict the total energy of the remaining 99% of this dataset with sub-kcal/mol accuracy. This MOB-ML model is significantly more accurate than other methods when transferred to a dataset comprising of 13 heavy atom molecules, exhibiting no loss of accuracy on a size intensive (i.e., per-electron) basis. It is shown that MOB-ML also works well for extrapolating to transition-state structures, predicting the barrier region for malonaldehyde intramolecular proton-transfer to within 0.35 kcal/mol when only trained on reactant/product-like structures. Finally, the use of the Gaussian process variance enables an active learning strategy for extending the MOB-ML model to new regions of chemical space with minimal effort. We demonstrate this active learning strategy by extending a QM7b-T model to describe non-covalent interactions in the protein backbone–backbone interaction dataset to an accuracy of 0.28 kcal/mol.

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

A machine learning based approach to online electron reconstruction at CLAS12

Online reconstruction is key for monitoring purposes and real time analysis in High Energy and Nuclear Physics experiments. A necessary component of reconstruction algorithms is particle identification that combines information left by a particle passing through several detector components to identify the particle’s type. Of particular interest to electro-production Nuclear Physics experiments such as CLAS12 is electron identification which is used to trigger data recording. A machine learning approach was developed for CLAS12 to reconstruct and identify electrons by combining raw signals at the data acquisition level from several detector components. Here, this approach achieves an electron identification purity above 75% whilst retaining an efficiency close to 100%. The machine learning tools are capable of running at high rates exceeding the data acquisition rates and will allow electron reconstruction in real-time. This work enhances online analyses and monitoring and can contribute to improved triggering at CLAS12. This machine learning driven approach will also be crucial for experiments aiming to transition to streaming readout operations where online reconstruction will be a key component of the data taking paradigm.

Artificial intelligence↗
DOE OSTI2025

MLSPICE: Machine Learning based SPICE Modeling Platform for Power Magnetics

Electrical power converters are critical to a wide range of applications ranging from renewable integration to transportation electrification, and can be a key factor determining the size, weight, and efficiency of energy conversion systems. Magnetic components are typically the largest and least efficient components in power electronics. While there have been major strides in the modeling and analysis of power semiconductor devices and circuit simulations, the necessary advances in the design of power magnetics have lagged. In this project, we have transformed the modeling and design of power magnetics with machine learning enabled methods and catalyze simultaneous disruptive improvements for ML-based power electronics design tools. A fully automated open-source machine learning based magnetics modeling platform – the MagNet project - with innovations in full stack have been developed to greatly accelerate the design process and provide new insights to magnetic material and geometry design. The ARPA-E funded MagNet platform contains three major building blocks: 1) a ML-Integrated Data Acquisition System (MIDAS): a highly automated data acquisition testbed which is capable of measuring a large number of magnetic cores with a wide range of electrical circuit excitations; 2) a ML-integrated Core Loss Model (MICLM): a machine-learning trained modeling method for modeling the core loss and saturation effects of magnetic materials for arbitrary excitation waveforms; 3) ML-guided Magnetics SPICE Simulation Tool (PMSPICE): a fully integrated CAD tool which can simulate the magnetics in SPICE. It can help the designers to quickly model the linear and non-linear characteristics of magnetic components and evaluate their behavior in SPICE simulations. The developed MagNet system has fully demonstrated the proposed performance target and has been open sourced to the entire power electronics community to advance the modeling and design of power magnetics from many different angles.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Probabilistic machine learning for battery health diagnostics and prognostics—review and perspectives

Abstract Diagnosing lithium-ion battery health and predicting future degradation is essential for driving design improvements in the laboratory and ensuring safe and reliable operation over a product’s expected lifetime. However, accurate battery health diagnostics and prognostics is challenging due to the unavoidable influence of cell-to-cell manufacturing variability and time-varying operating circumstances experienced in the field. Machine learning approaches informed by simulation, experiment, and field data show enormous promise to predict the evolution of battery health with use; however, until recently, the research community has focused on deterministic modeling methods, largely ignoring the cell-to-cell performance and aging variability inherent to all batteries. To truly make informed decisions regarding battery design in the lab or control strategies for the field, it is critical to characterize the uncertainty in a model’s predictions. After providing an overview of lithium-ion battery degradation, this paper reviews the current state-of-the-art probabilistic machine learning models for health diagnostics and prognostics. Details of the various methods, their advantages, and limitations are discussed in detail with a primary focus on probabilistic machine learning and uncertainty quantification. Last, future trends and opportunities for research and development are discussed.

25 ENERGY STORAGE↗
DOE OSTI2025

Reweighting configurations generated by transferable, machine learned models for protein sidechain backmapping

Multiscale modeling requires the linking of models at different levels of detail, with the goal of gaining accelerations from lower fidelity models while recovering fine details from higher resolution models. Communication across resolutions is particularly important in modeling soft matter, where tight couplings exist between molecular-level details and mesoscale structures. While multiscale modeling of biomolecules has become a critical component in exploring their structure and self-assembly, backmapping from coarse-grained to fine-grained, or atomistic, representations presents a challenge, despite recent advances through machine learning. A major hurdle, especially for strategies utilizing machine learning, is that backmappings can only approximately recover the atomistic ensemble of interest. We demonstrate conditions for which backmapped configurations may be reweighted to exactly recover the desired atomistic ensemble. By training separate decoding models for each sidechain type, we develop an algorithm based on normalizing flows and geometric algebra attention to autoregressively propose backmapped configurations for any protein sequence. Critical for reweighting with modern protein force fields, our trained models include all hydrogen atoms in the backmapping and make probabilities associated with atomistic configurations directly accessible. We also demonstrate, however, that reweighting is extremely challenging despite state-of-the-art performance on recently developed metrics and generation of configurations with low energies in atomistic protein force fields. Through detailed analysis of configurational weights, we show that machine-learned backmappings must not only generate configurations with reasonable energies, but also correctly assign relative probabilities under the generative model. These are broadly important considerations in generative modeling of atomistic molecular configurations.

Monroe, Jacob I. [Univ. of Arkansas, Fayetteville,↗
DOE OSTI2020

Replicating Machine Learning Experiments in Materials Science

Transparency and reproducibility are important aspects of validation for Machine Learning (ML) models that are not fully understood and applies independently of the application domain.We offer a case study of reproducibility that highlights the challenges encountered when attempting to reproduce analyzes obtained with Machine Learning methods in materials informatics. Our study explores prediction results obtained with ML models and issues in training data serving as input. We discuss challenges related to theory-driven and numerical errors in training data, lack of reproducibility across platforms and versions, and effects of randomness when varying hyperparameters. In addition to model accuracy, a main metric of interest in the ML community, our results show that model sensitivity may be equally important for applying ML in domain applications such a materials science.

97 MATHEMATICS AND COMPUTING↗