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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Stabilization of the 81-channel coherent beam combination using machine learning

We develop a rapidly converging algorithm for stabilizing a large channel-count diffractive optical coherent beam combination. An 81-beam combiner is controlled by a novel, machine-learning based, iterative method to correct the optical phases, operating on an experimentally calibrated numerical model. A neural-network is trained to detect phase errors based on interference pattern recognition of uncombined beams adjacent to the combined one. Due to the non-uniqueness of solutions in the full space of possible phases, the network is trained within a limited phase perturbation/error range. This also reduces the number of samples needed for training. Simulations have proven that the network can converge in one step for small phase perturbations. When the trained neural-network is applied to a realistic case of 360 degree full range, an iterative scheme exploits random walking at the beginning, with the accuracy of prediction on phase feedback direction, to allow the neural-network to step into the training range for fast convergence. This neural-network-based iterative method of phase detection works tens of times faster than the commonly used stochastic parallel gradient descent approach (SPGD) using a single-detector and random dither when both are tested with random phase perturbations.

Wang, Dan↗
DOE OSTI2023

Advancing Comprehension of Quantum Application Outputs: A Visualization Technique

Noise in quantum computers presents a challenge for the users of quantum computing despite the rapid progress we have seen in the past few years in building quantum computers. Existing works have addressed the noise in quantum computers using a variety of mitigation techniques since error correction requires a large number of qubits which is infeasible at present. One of the consequences of quantum computing noise is that users are unable to reproduce similar output from the same quantum computer at different times, let alone from various quantum computers. In this work, we have made initial attempts to visualize quantum basis states for all the circuits that were used in quantum machine learning from various quantum computers and noise-free quantum simulators. We have opened up a pathway for further research into this field where we will be able to isolate noisy states from non-noisy states leading to efficient error mitigation. This is where our work provides an important step in the direction of efficient error mitigation. Our work also provides a ground for quantum noise visualization in the case of large numbers of qubits.

Senapati, Priyabrata↗
DOE OSTI2022

Predicting battery capacity from impedance at varying temperature and state of charge using machine learning

Prediction of battery health from electrochemical impedance spectroscopy (EIS) data can enable rapid measurement of battery state in real-world applications without using additional sensors or time-consuming performance measurements. However, deconvoluting the effect of capacity, state of charge, and temperature on EIS response is complicated analytically. Here, various machine-learning models, such as linear, Gaussian process, random forest, and artificial neural network regression, are utilized to predict capacity from EIS using hundreds of capacity, direct current (DC) resistance, and EIS measurements recorded under varying conditions of health, temperature, and state of charge (SOC). Several feature extraction and selection methods from traditional electrochemical analysis and statistical modeling are explored using machine-learning pipelines. EIS data from just two frequencies can accurately predict capacity, and interrogation shows that the optimal set of frequencies is not usually intuitive. Best results are achieved with an ensemble model, which predicts battery capacity with a mean absolute error of 1.9% on data from unobserved cells.

25 ENERGY STORAGE↗
DOE OSTI2024

Optimizing Prediction Error for Time-dependent Solar Radiation Modeling

Numerical weather forecasting models and statistical methods have found wide use to help power companies estimate renewable output, but better methods are needed, particularly for extended forecasts. Machine learning approaches have been used here as well, but so far a major limitation is the ability to also predict the corresponding uncertainty in a forecast. Here we show that both can be done and demonstrate this using a long-term-short memory neural network where the difference between predicted and ground truth data are used to train a model for the corresponding forecast uncertainties.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Machine learning to accelerate screening for Marcus reorganization energies

Understanding and predicting the charge transport properties of π-conjugated materials is an important challenge for designing new organic electronic devices, such as solar cells, plastic transistors, light-emitting devices, and chemical sensors. A key component of the hopping mechanism of charge transfer in these materials is the Marcus reorganization energy which serves as an activation barrier to hole or electron transfer. While modern density functional methods have proven to accurately predict trends in intramolecular reorganization energy, such calculations are computationally expensive. In this work, we outline active machine learning methods to predict computed intramolecular reorganization energies of a wide range of polythiophenes and their use toward screening new compounds with low internal reorganization energies. Our models have an overall root mean square error (RMSE) of ±0.113 eV, but a much smaller RMSE of only ±0.036 eV on the new screening set. Since the larger error derives from high-reorganization energy compounds, the new method is highly effective to screen for compounds with potentially efficient charge transport parameters.

14 SOLAR ENERGY↗
DOE OSTI2021

Machine Learning Screening of Metal-Ion Battery Electrode Materials

Here, in this work we present deep neural network regression machine learning models (ML) for predicting the average voltage and the percentage change in volume of battery electrodes upon charging and discharging with metal ions. Our models exhibit good performance as measured by the average mean absolute error obtained from a 10-fold cross-validation as well as on independent test sets. We further assess the robustness our ML models by investigating their screening potential beyond the training database. We produce novel Na-ion electrodes by systematically replacing Li-ions in the original database by Na-ions, and then selecting a set of 22 electrodes that exhibit a good performance in energy density as well as small volume variations upon charging and discharging, as predicted by the machine learning model. The ML predictions for these new materials are then compared to quantum-mechanics based calculations. Our results reaffirm the significant role of machine learning techniques in the exploration of materials for battery applications.

,electrode volume change↗
DOE OSTI2020

On the Formalization of Development and Assessment Process for Digital Twins in the Nearly Autonomous Management and Control System

In recent years, the autonomous control system has been encouraged in advanced reactors for restoring economic viability, simplifying the operation and maintenance, and enabling remote-site power generations [1]. Since the reactor is expected to be operated for a long period of time with a limited number of individuals onsite, it is recommended that the autonomous control system should have access to very realistic models of the state of processes in the whole lifecycle, together with these process behaviors in interaction with their environment in the real world. As a result, digital twin (DT) technology is suggested in autonomous control systems. DT is defined as a digital representation of a physical object or system, which contains a record for the histories of loads, operation and maintenance status, predictions for the near-term transient of important state variables, and decision-making process [2]. Since machine learning (ML) can recognize patterns within a complex system in real-time applications, it has been used to build DTs in the autonomous control systems for advanced reactors. Meanwhile, due to the rareness of operation data in accident scenarios, the development and assessment of DTs is expected to be mainly driven by simulations. Although the capability and feasibility of ML-based DTs are recognized in improving the safety and efficiency of reactor control, a major concern from the regulatory commission and the nuclear industry is whether the information from a DT is developed and assessed in accordance with expectation and requirements by the target decision. Such concerns not only affect the acceptance criteria for DTs, but also values that can be extracted from DTs and autonomous control system during operations. Inspired by the success of formal methods in improving the reliability and robustness of computer programming and software development, it is suggested that the development and assessment process (DAP) for both separate DTs and integral control system should be formalized in a transparent, consistent, and improvable manner. In this study, a digital-twin development and assessment process (DT-DAP) is proposed by adapting the evaluation model development and assessment process (EMDAP) [3] to requirements by the autonomous control system, ML algorithms, and DT technology. To demonstrate the framework, a baseline nearly autonomous management and control (NAMAC) system with ML-based DTs for diagnosis and prognosis is developed and assessed based on the framework. It is found that with selected testing methods and techniques, the DT-DAP can help identify errors in DTs and NAMAC which would otherwise be left unverified. Meanwhile, it is found that the DT-DAP can improve the DTs and NAMAC by continuously learning and iterating through different elements.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

4th Big Data for Nuclear Power Plants Workshop 2023

The Ohio State University and Idaho National Laboratory organized the 4 th Big Data for Nuclear Power Plants Workshop in November, 2023 in Columbus, Ohio. Workshop topics were chosen to understand the challenges and gaps that need to be addressed to maximize the impact of data on the nuclear industry, as well as the associated applications and risks. Discussions were focused around six specific application areas: Operation and Maintenance; Machine Learning in Nuclear Materials and Advanced Manufacturing; Cybersecurity; High-Performance Computing and Massive Computation; Big Data and Digital Twins; and Nuclear Non-Proliferation. The opportunities, challenges, and risks identified in the six focus areas explored in this workshop are diverse, but some common themes emerge, such as the importance of data integrity, quality, coverage, privacy, and traceability. Big data and AI/ML tools can be leveraged to reduce costs, optimize human tasking, and reduce human error across various application areas. In order for the nuclear industry to benefit from big data and advanced analytic capabilities, it is essential to address challenges and risks, such as data privacy, model reliability, and computational resource availability. Learning from other industries that have successfully implemented big data and AI/ML technologies, like the aerospace industry, can help the nuclear industry successfully integrate these technologies.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Machine Learning Full NMR Chemical Shift Tensors of Silicon Oxides with Equivariant Graph Neural Networks

The nuclear magnetic resonance (NMR) chemical shift tensor is a highly sensitive probe of the electronic structure of an atom and furthermore its local structure. Recently, machine learning has been applied to NMR in the prediction of isotropic chemical shifts from a structure. Current machine learning models, however, often ignore the full chemical shift tensor for the easier-to-predict isotropic chemical shift, effectively ignoring a multitude of structural information available in the NMR chemical shift tensor. Here we use an equivariant graph neural network (GNN) to predict full 29 Si chemical shift tensors in silicate materials. The equivariant GNN model predicts full tensors to a mean absolute error of 1.05 ppm and is able to accurately determine the magnitude, anisotropy, and tensor orientation in a diverse set of silicon oxide local structures. When compared with other models, the equivariant GNN model outperforms the state-of-the-art machine learning models by 53%. The equivariant GNN model also outperforms historic analytical models by 57% for isotropic chemical shift and 91% for anisotropy. The software is available as a simple-to-use open-source repository, allowing similar models to be created and trained with ease.

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

Design, Detection, and Countermeasure of Frequency Spectrum Attack and Its Impact on Long Short-Term Memory Load Forecasting and Microgrid Energy Management

This paper introduces a frequency-domain false data injection attack called Frequency Spectrum Attack (FSA) and explores its effects on load forecasting and the energy management system (EMS) in a microgrid. The FSA analyzes time-series signals in the frequency domain to identify patterns in their frequency spectrum. It learns the distribution of dominant frequencies in a dataset of healthy signals. Subsequently, it manipulates the amplitudes of dominant frequencies within this healthy distribution, ensuring a stealthy attack against statistical analysis of the signal spectrum. We evaluated the performance of FSA on LSTM, a state-of-the-art network for load forecasting. The results show that FSA can triple the Mean Absolute Error (MAE) of predictions compared to the normal case and increase it by 70% compared to noise injection attacks. Furthermore, FSA indirectly enhances battery utilization in the EMS by 45%. We then proposed a detection method that combines statistical analysis and machine-learning-based classification techniques with features. The model effectively distinguishes FSA from healthy and noisy signals, achieving an accuracy of 98.7% and an F1-score of 98.1% on a load dataset, covering healthy, FSA, and noisy load data. Finally, a countermeasure was introduced based on the statistical analysis of the frequency spectrum of healthy signals to mitigate the impact of FSA. This countermeasure successfully reduces the MAE of the attacked model from 0.135 to 0.053, validating its effectiveness in mitigating FSA.

Nazeri, Amirhossein↗
DOE OSTI2025

Rapid Adaptation of Chemical Named Entity Recognition Using Few-Shot Learning and LLM Distillation

Named entity recognition (NER) has been widely used in chemical text mining for the automatic identification and extraction of chemical entities. However, existing chemical NER systems primarily focus on scenarios with abundant training data, requiring significant human effort on annotations. This poses challenges for applications in the chemical field, such as catalysis, where many advancements have traditionally relied on trial-and-error investigations and incremental adjustment of variables. This hinders catalysis science and technology progress in addressing emerging energy and environmental crises. In this work, we propose a few-shot NER model that can quickly adapt to extract new types of chemical entities by using only a limited number of annotated examples. Our model employs a metric-learning approach to transfer entity similarity knowledge from high-resource chemical domains (with abundant annotations) to enable effective entity recognition in low-resource specialized domains (limited annotation). We validate the effectiveness of our model on a few-shot chemical NER benchmark built based on six existing chemical NER data sets. Experiments show that the proposed few-shot NER model can achieve reasonable performance with only 5 examples per entity type and shows consistent improvement as the number of examples increases. Furthermore, we demonstrate how the proposed model can be trained with large language model (LLM) annotated data, opening a new pathway for rapid adaptation of NER systems. Furthermore, our approach leverages the knowledge broadness of large language models for chemistry while distilling this knowledge into a lightweight model suitable for efficient and in-house use.

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

Towards Generalizable and Efficient Circuit Topology Design: A Graph-Transformer-based Surrogate Model with Curriculum Learning

Unlike circuit parameter and sizing optimizations, the automated design of analog circuit topologies poses significant challenges for learning-based approaches. One challenge arises from the combinatorial growth of the topology space with circuit size, which limits the topology optimization efficiency. Moreover, traditional circuit evaluation methods are time-consuming, while the presence of data discontinuity in the topology space makes the accurate prediction of circuit performance exceptionally difficult for unseen topologies. To tackle these challenges, we design a novel Graph-Transformer-based Network (GTN) as the surrogate model for circuit evaluation, offering a substantial acceleration in the speed of circuit topology optimization without sacrificing performance. Our GTN model architecture is designed to embed voltage changes in circuit loops and current flows in connected devices, enabling accurate performance predictions for circuits with unseen topologies. To address the cold start problem when scaling GTN to large-scale circuits, we further introduce a curriculum learning strategy that progressively trains GTN from small-scale to large-scale circuits. This approach enables the model to first learn fundamental physical principles from simpler topologies and gradually adapt to complex configurations, effectively bridging the circuit complexity gap and improving prediction accuracy. Taking the power converter circuit design as an experimental task, our GTN model significantly outperforms an analytical approach and baseline methods directly utilizing graph neural networks. Furthermore, GTN achieves less than 5% relative error and 196× speed-up compared with high-fidelity simulation. Notably, our GTN surrogate model empowers an automatic circuit design framework to discover circuits of comparable quality to those identified through high-fidelity simulation while reducing the time required by up to 98.2%. With curriculum learning, the enhanced GTN achieves a 51% improvement for performance prediction of large-scale circuits compared to the GTN model without this strategy. These advancements establish GTN as a scalable framework for automated analog circuit design across varying circuit complexity levels.

Lu, Haoshu [New Jersey Institute of Technology (NJ↗
DOE OSTI2021

Predicting images for the dynamics of stellar clusters ( π-DOC ): a deep learning framework to predict mass, distance, and age of globular clusters

ABSTRACT Dynamical mass estimates of simple systems such as globular clusters (GCs) still suffer from up to a factor of 2 uncertainty. This is primarily due to the oversimplifications of standard dynamical models that often neglect the effects of the long-term evolution of GCs. Here, we introduce a new approach to measure the dynamical properties of GCs, based on the combination of a deep-learning framework and the large amount of data from direct N-body simulations. Our algorithm, π-DOC (Predicting Images for the Dynamics Of stellar Clusters) is composed of two convolutional networks, trained to learn the non-trivial transformation between an observed GC luminosity map and its associated mass distribution, age, and distance. The training set is made of V-band luminosity and mass maps constructed as mock observations from N-body simulations. The tests on π-DOC demonstrate that we can predict the mass distribution with a mean error per pixel of 27 per cent, and the age and distance with an accuracy of 1.5 Gyr and 6 kpc, respectively. In turn, we recover the shape of the mass-to-light profile and its global value with a mean error of 12 per cent, which implies that we efficiently trace mass segregation. A preliminary comparison with observations indicates that our algorithm is able to predict the dynamical properties of GCs within the limits of the training set. These encouraging results demonstrate that our deep-learning framework and its forward modelling approach can offer a rapid and adaptable tool competitive with standard dynamical models.

Chardin, Jonathan↗
DOE OSTI2022

Development of advanced machine learning models for analysis of plutonium surrogate optical emission spectra

This work investigates and applies machine learning paradigms seldom seen in analytical spectroscopy for quantification of gallium in cerium matrices via processing of laser-plasma spectra. Ensemble regressions, support vector machine regressions, Gaussian kernel regressions, and artificial neural network techniques are trained and tested on cerium-gallium pellet spectra. A thorough hyperparameter optimization experiment is conducted initially to determine the best design features for each model. The optimized models are evaluated for sensitivity and precision using the limit of detection (LoD) and root mean-squared error of prediction (RMSEP) metrics, respectively. Gaussian kernel regression yields the superlative predictive model with an RMSEP of 0.33% and an LoD of 0.015% for quantification of Ga in a Ce matrix. This study concludes that these machine learning methods could yield robust prediction models for rapid quality control analysis of plutonium alloys.

Rao, Ashwin P. (ORCID:0000000319312568)↗
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 OSTI2020

Reionization history constraints from neural network based predictions of high-redshift quasar continua

ABSTRACT Observations of the early Universe suggest that reionization was complete by z ∼ 6, however, the exact history of this process is still unknown. One method for measuring the evolution of the neutral fraction throughout this epoch is via observing the Lyα damping wings of high-redshift quasars. In order to constrain the neutral fraction from quasar observations, one needs an accurate model of the quasar spectrum around Lyα, after the spectrum has been processed by its host galaxy but before it is altered by absorption and damping in the intervening intergalactic medium (IGM). In this paper, we present a novel machine learning approach, using artificial neural networks, to reconstruct quasar continua around Lyα. Our Quasar Spectra from Artificial Neural Network based predictive Regression Algorithm(QSANNdRA) improves the error in this reconstruction compared to the state-of-the-art principal component analysis (PCA) based model in the literature by 14.2 per cent on average, and provides an improvement of 6.1 per cent on average when compared to an extension thereof. In comparison with the extended PCA model, QSANNdRA further achieves an improvement of 22.1 per cent and 16.8 per cent when evaluated on low-redshift quasars most similar to the two high-redshift quasars under consideration, ULAS J1120+0641 at z = 7.0851 and ULAS J1342+0928 at z = 7.5413, respectively. Using our more accurate reconstructions of these two z > 7 quasars, we estimate the neutral fraction of the IGM using a homogeneous reionization model and find $\bar{x}_\mathrm{H\, \small{I}} = 0.25^{+0.05}_{-0.05}$ at z = 7.0851 and $\bar{x}_\mathrm{H\, \small{I}} = 0.60^{+0.11}_{-0.11}$ at z = 7.5413. Our results are consistent with the literature and favour a rapid end to reionization.

Ďurovčíková, Dominika↗
DOE OSTI2024

Evaluation of GlassNet for physics-informed machine learning of glass stability and glass-forming ability

Glassy materials form the basis of many modern applications, including nuclear waste immobilization, touch-screen displays, and optical fibers, and also hold great potential for future medical and environmental applications. However, their structural complexity and large composition space make design and optimization challenging for certain applications. Of particular importance for glass processing and design is an estimate of a given composition's glass-forming ability (GFA). However, there remain many open questions regarding the underlying physical mechanisms of glass formation, especially in oxide glasses. It is apparent that a proxy for GFA would be highly useful in glass processing and design, but identifying such a surrogate property has proven itself to be difficult. While glass stability (GS) parameters have historically been used as a GFA surrogate, recent research has demonstrated that most of these parameters are not accurate predictors of the GFA of oxide glasses. Here, in this work, we explore the application of an open-source pre-trained neural network model, GlassNet, that can predict the characteristic temperatures necessary to compute GS with reasonable performance and assess the feasibility of using these physics-informed machine learning (PIML)-predicted GS parameters to estimate GFA. In doing so, we track the uncertainties at each step of the computation—from the original ML prediction errors to the compounding of errors during GS estimation, and finally to the final estimation of GFA. While GlassNet exhibits reasonable accuracy on all individual properties, we observe a large compounding of error in the combination of these individual predictions for the PIML prediction of GS, finding that random forest models offer similar accuracy to GlassNet. We also break down the performance of GlassNet on different glass families and find that the error in GS prediction is correlated with the error in crystallization peak temperature prediction. Lastly, we utilize this finding to assess the relationship between top-performing GS parameters and GFA for two ternary glass systems: sodium borosilicate and sodium iron phosphate glasses. We conclude that to obtain true ML predictive capability of GFA, significantly more data needs to be collected.

36 MATERIALS SCIENCE↗