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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
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Reinforcement learning based hybrid bond-order coarse-grained interatomic potentials for exploring mesoscale aggregation in liquid–liquid mixtures

Exploring mesoscopic physical phenomena has always been a challenge for brute-force all-atom molecular dynamics simulations. Although recent advances in computing hardware have improved the accessible length scales, reaching mesoscopic timescales is still a significant bottleneck. Coarse-graining of all-atom models allows robust investigation of mesoscale physics with a reduced spatial and temporal resolution but preserves desired structural features of molecules, unlike continuum-based methods. Here, we present a hybrid bond-order coarse-grained forcefield (HyCG) for modeling mesoscale aggregation phenomena in liquid–liquid mixtures. The intuitive hybrid functional form of the potential offers interpretability to our model, unlike many machine learning based interatomic potentials. We parameterize the potential with the continuous action Monte Carlo Tree Search (cMCTS) algorithm, a reinforcement learning (RL) based global optimizing scheme, using training data from all-atom simulations. The resulting RL-HyCG correctly describes mesoscale critical fluctuations in binary liquid–liquid extraction systems. cMCTS, the RL algorithm, accurately captures the mean behavior of various geometrical properties of the molecule of interest, which were excluded from the training set. The developed potential model along with the RL-based training workflow could be applied to explore a variety of other mesoscale physical phenomena that are typically inaccessible to all-atom molecular dynamics simulations.

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

RandONets: Shallow networks with random projections for learning linear and nonlinear operators

Deep neural networks have been extensively used for the solution of both the forward and the inverse problem for dynamical systems. However, their implementation necessitates optimizing a high-dimensional space of parameters and hyperparameters. This fact, along with the requirement of substantial computational resources, pose a barrier to achieving high numerical accuracy, but also interpretability. Here, to address the above challenges, we present Random Projection-based Operator Networks (RandONets): shallow networks with random projections and tailor-made numerical analysis methods that learn accurately and fast linear and nonlinear operators. Building on previous works, we prove that RandOnets are universal approximators of linear and nonlinear operators. Due to their simplicity, RandONets provide a one-step transformation of the input space, facilitating interpretability. For the evaluation of their performance, we focus on operators of PDEs. We show, that RandONets outperform by several orders of magnitude, both in terms of numerical approximation accuracy and computational cost, the “vanilla” DeepONets. Hence, we believe that our method will trigger further developments in the field of scientific machine learning, for the development of new ‘’light”schemes that will provide high accuracy while reducing dramatically the computational cost. A MATLAB toolbox for RandONets, including demos, is available on GitHub at https://github.com/GianlucaFabiani/RandONets.

Interpretable machine learning↗
DOE OSTI2025

LATTE: open-source, high-performance traveltime computation, tomography and source location in acoustic and elastic media

Traveltime-based tomography and source location are fundamental approaches for imaging subsurface structures and understanding the spatiotemporal distribution of seismicity from local to global scales. We present an open-source, high-performance framework integrating eikonal equation solvers and adjoint-state theory for traveltime computation, velocity tomography, source location and joint tomography-location in 2-D/3-D acoustic and elastic media. We introduce novel regularization schemes based on total generalized p-variation, structural similarity and multitask machine learning to enhance the fidelity and interpretability of inverted models and source locations. Key features of our implementation also include the ability to leverage both absolute-difference and double-difference traveltime misfits for high-fidelity velocity tomography and source parameter estimation; support for traveltime computation and inversion in diverse 2-D/3-D scenarios with arbitrary source and receiver distributions; and a perturbation-based optimal step-size estimation method to reduce computational costs. In addition, our implementation employs shared-memory and distributed-memory parallelization to provide an efficient solution for traveltime computation, tomography, and source location. In conclusion, we validate the efficacy and accuracy of our approach through multiple synthetic data examples.

58 GEOSCIENCES↗
DOE OSTI2021

Example on how to (intelligently) augment the nuclear-data pipeline with machine learning [Slides]

The presentation discusses how machine learning has helped the Los Alamos National Laboratory (LANL) nuclear-data pipeline. It also discusses the strengths of machine learning as it finds trends in large amounts of data where human brains are overwhelmed and that this information may be crucial to improve our nuclear data. It does stress, however, that machine learning is no "silver bullet" and that it is critical to feed it expert knowledge and use physics intuition to interpret the results. The presentation discusses the need to develop infrastructure and tools to provide data in an easily readable and unambiguously interpretable format (e.g., EXFOR format), to develop experimental data and theory to solve physics questions, and that statisticians and nuclear-data experts must be brought together to correctly interpret the results. The presentation concludes by stating that machine learning is a great tool and that LANL needs to use the algorithms along with developing physics data, tools and infrastructure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Towards verifiable cancer digital twins: tissue level modeling protocol for precision medicine

Cancer exhibits substantial heterogeneity, manifesting as distinct morphological and molecular variations across tumors, which frequently undermines the efficacy of conventional oncological treatments. Developments in multiomics and sequencing technologies have paved the way for unraveling this heterogeneity. Nevertheless, the complexity of the data gathered from these methods cannot be fully interpreted through multimodal data analysis alone. Mathematical modeling plays a crucial role in delineating the underlying mechanisms to explain sources of heterogeneity using patient-specific data. Intra-tumoral diversity necessitates the development of precision oncology therapies utilizing multiphysics, multiscale mathematical models for cancer. This review discusses recent advancements in computational methodologies for precision oncology, highlighting the potential of cancer digital twins to enhance patient-specific decision-making in clinical settings. We review computational efforts in building patient-informed cellular and tissue-level models for cancer and propose a computational framework that utilizes agent-based modeling as an effective conduit to integrate cancer systems models that encode signaling at the cellular scale with digital twin models that predict tissue-level response in a tumor microenvironment customized to patient information. Furthermore, we discuss machine learning approaches to building surrogates for these complex mathematical models. These surrogates can potentially be used to conduct sensitivity analysis, verification, validation, and uncertainty quantification, which is especially important for tumor studies due to their dynamic nature.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Deep learning Hamiltonians from disordered image data in quantum materials

The capabilities of image probe experiments are rapidly expanding, providing new information about quantum materials on unprecedented length- and timescales. Many such materials feature inhomogeneous electronic properties with intricate pattern formation on the observable surface. This rich spatial structure contains information about interactions, dimensionality, and disorder—a spatial encoding of the Hamiltonian driving the pattern formation. Image recognition techniques from machine learning are an excellent tool for interpreting information encoded in the spatial relationships in such images. Here, we develop a deep learning framework for using the rich information available in these spatial correlations in order to discover the underlying Hamiltonian driving the patterns. We first vet the method on a known case, scanning near-field optical microscopy on a thin film of V⁢O 2 . We then apply our trained convolutional neural network architecture to new optical microscope images of a different V⁢O 2 film as it goes through the metal-insulator transition. We find that a two-dimensional Hamiltonian with both interactions and random field disorder is required to explain the intricate, fractal intertwining of metal and insulator domains during the transition. This detailed knowledge about the underlying Hamiltonian paves the way for using the model to control the pattern formation via, e.g., tailored hysteresis protocols. Finally, we also introduce a distribution-based confidence measure on the results of a multilabel classifier, which does not rely on adversarial training. In addition, we propose a machine-learning-based criterion for diagnosing a physical system's proximity to criticality.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Explainable AI (XAI)-driven vibration sensing scheme for surface quality monitoring in a smart surface grinding process

Local Interpretable and Model-agnostic Explanation (LIME), an explainable artificial intelligence (XAI) approach is adapted to identify the globally important time-frequency bands for predicting average surface roughness (Ra) in a smart grinding process. The smart grinding setup consisted of a Supertech CNC precision surface grinding machine, instrumented with a Dytran piezoelectric accelerometer attached to the tailstock quill along the tangential direction (Y-axis). For every grinding pass, vibration signatures were captured, and the ground truth surface roughness values were recorded using a Mahr Marsurf M300C portable surface roughness profilometer. The roughness values ranged from 0.06 to 0.14 microns over the complete set of experiments. Time-frequency domain spectrogram frames were extracted for each of the vibration signals collected during the grinding process. Convolutional Neural Networks (CNNs) were modeled to predict the surface roughness based on these spectrogram frames and their image augmentations. The best CNN model was able to predict the roughness values with an overall R2-score of 0.95, training R2-score of 0.99, and testing R2-score of 0.81 with only 80 sets of vibration signals corresponding to 4 experiments with 20 trials each. Although the data size is not large enough to guarantee such performance metrics in real-world scenarios, one can extract statistically consistent explanations underlying the relationships these complex deep learning models capture. Further, the LIME methodology was implemented on the developed surface roughness CNN model to identify the important time-frequency bands (i.e., the superpixels of a spectrogram) influencing the predictions. Based on the identified important regions on the spectrogram frames, the corresponding frequency characteristics were determined that influence the surface roughness predictions. The important frequency range based on LIME results was approximately 11.7 to 19.1 kHz. The power of XAI was demonstrated by cutting down the sampling rate from 160 kHz to 30, 20, 10, and 5 kHz based on the important frequency range and considering Nyquist criteria. Separate CNN models were developed for these ranges by only extracting time-frequency contents below their corresponding Nyquist cut-offs. A proper data acquisition strategy is proposed by comparing the model performances to argue the selection of a sufficient sampling rate to capture the grinding process successfully and robustly.

42 ENGINEERING↗
DOE OSTI2023

Reprint of: Explainable AI (XAI)-driven vibration sensing scheme for surface quality monitoring in a smart surface grinding process

Local Interpretable and Model-agnostic Explanation (LIME), an explainable artificial intelligence (XAI) approach is adapted to identify the globally important time-frequency bands for predicting average surface roughness (Ra) in a smart grinding process. The smart grinding setup consisted of a Supertech CNC precision surface grinding machine, instrumented with a Dytran piezoelectric accelerometer attached to the tailstock quill along the tangential direction (Y-axis). For every grinding pass, vibration signatures were captured, and the ground truth surface roughness values were recorded using a Mahr Marsurf M300C portable surface roughness profilometer. The roughness values ranged from 0.06 to 0.14 microns over the complete set of experiments. Time-frequency domain spectrogram frames were extracted for each of the vibration signals collected during the grinding process. Convolutional Neural Networks (CNNs) were modeled to predict the surface roughness based on these spectrogram frames and their image augmentations. The best CNN model was able to predict the roughness values with an overall R2-score of 0.95, training R2-score of 0.99, and testing R2-score of 0.81 with only 80 sets of vibration signals corresponding to 4 experiments with 20 trials each. Although the data size is not large enough to guarantee such performance metrics in real-world scenarios, one can extract statistically consistent explanations underlying the relationships these complex deep learning models capture. Further, the LIME methodology was implemented on the developed surface roughness CNN model to identify the important time-frequency bands (i.e., the superpixels of a spectrogram) influencing the predictions. Based on the identified important regions on the spectrogram frames, the corresponding frequency characteristics were determined that influence the surface roughness predictions. The important frequency range based on LIME results was approximately 11.7 to 19.1 kHz. The power of XAI was demonstrated by cutting down the sampling rate from 160 kHz to 30, 20, 10, and 5 kHz based on the important frequency range and considering Nyquist criteria. Separate CNN models were developed for these ranges by only extracting time-frequency contents below their corresponding Nyquist cut-offs. A proper data acquisition strategy is proposed by comparing the model performances to argue the selection of a sufficient sampling rate to capture the grinding process successfully and robustly.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Model fusion with physics-guided machine learning: Projection-based reduced-order modeling

The unprecedented amount of data generated from experiments, field observations, and large-scale numerical simulations at a wide range of spatiotemporal scales has enabled the rapid advancement of data-driven and especially deep learning models in the field of fluid mechanics. Although these methods are proven successful for many applications, there is a grand challenge of improving their generalizability. This is particularly essential when data-driven models are employed within outer-loop applications like optimization. In this work, we put forth a physics-guided machine learning (PGML) framework that leverages the interpretable physics-based model with a deep learning model. Leveraging a concatenated neural network design from multi-modal data sources, the PGML framework is capable of enhancing the generalizability of data-driven models and effectively protects against or inform about the inaccurate predictions resulting from extrapolation. We apply the PGML framework as a novel model fusion approach combining the physics-based Galerkin projection model and long- to short-term memory (LSTM) network for parametric model order reduction of fluid flows. We demonstrate the improved generalizability of the PGML framework against a purely data-driven approach through the injection of physics features into intermediate LSTM layers. Our quantitative analysis shows that the overall model uncertainty can be reduced through the PGML approach, especially for test data coming from a distribution different than the training data. Moreover, we demonstrate that our approach can be used as an inverse diagnostic tool providing a confidence score associated with models and observations. The proposed framework also allows for multi-fidelity computing by making use of low-fidelity models in the online deployment of quantified data-driven models.

42 ENGINEERING↗
DOE OSTI2019

Fast and interpretable classification of small X-ray diffraction datasets using data augmentation and deep neural networks

X-ray diffraction (XRD) data acquisition and analysis is among the most time-consuming steps in the development cycle of novel thin-film materials. We propose a machine-learning-enabled approach to predict crystallographic dimensionality and space group from a limited number of thin-film XRD patterns. We overcome the scarce-data problem intrinsic to novel materials development by coupling a supervised machine learning approach with a model-agnostic, physics-informed data augmentation strategy using simulated data from the Inorganic Crystal Structure Database (ICSD) and experimental data. As a test case, 115 thin-film metal-halides spanning 3 dimensionalities and 7 space-groups are synthesized and classified. After testing various algorithms, we develop and implement an all convolutional neural network, with cross-validated accuracies for dimensionality and space-group classification of 93% and 89%, respectively. We propose average class activation maps, computed from a global average pooling layer, to allow high model interpretability by human experimentalists, elucidating the root-causes of misclassification. Finally, we systematically evaluate the maximum XRD pattern step size (data acquisition rate) before loss of predictive accuracy occurs, and determine it to be 0.16° 2θ, which enables an XRD pattern to be obtained and classified in 5.5 minutes or less.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Anthropogenic influence on extreme precipitation over global land areas seen in multiple observational datasets

The intensification of extreme precipitation under anthropogenic forcing is robustly projected by global climate models, but highly challenging to detect in the observational record. Large internal variability distorts this anthropogenic signal. Models produce diverse magnitudes of precipitation response to anthropogenic forcing, largely due to differing schemes for parameterizing subgrid-scale processes. Meanwhile, multiple global observational datasets of daily precipitation exist, developed using varying techniques and inhomogeneously sampled data in space and time. Previous attempts to detect human influence on extreme precipitation have not incorporated model uncertainty, and have been limited to specific regions and observational datasets. Using machine learning methods that can account for these uncertainties and capable of identifying the time evolution of the spatial patterns, we find a physically interpretable anthropogenic signal that is detectable in all global observational datasets. Machine learning efficiently generates multiple lines of evidence supporting detection of an anthropogenic signal in global extreme precipitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Machine learning and LHC event generation

First-principle simulations are at the heart of the high-energy physics research program. They link the vast data output of multi-purpose detectors with fundamental theory predictions and interpretation. This review illustrates a wide range of applications of modern machine learning to event generation and simulation-based inference, including conceptional developments driven by the specific requirements of particle physics. New ideas and tools developed at the interface of particle physics and machine learning will improve the speed and precision of forward simulations, handle the complexity of collision data, and enhance inference as an inverse simulation problem.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Performance Comparison of Machine Learning Models for Ultrasonic Nondestructive Evaluation of Alkali-Silica Reaction in Concrete

Alkali-silica reaction (ASR) causes concrete degradation, leading to cracking, rebar corrosion, and reduced structural integrity, which raises safety concerns. Ultrasonic nondestructive evaluation (NDE) effectively assesses concrete properties and monitors ASR progression. However, its deployment and analysis require specialized expertise and subjective interpretation. As computational power increases, artificial intelligence (AI) and machine learning (ML) algorithms are increasingly being used to automate NDE data analysis across various industries for AI-assisted automation. Regulatory agencies are adapting to this technological shift, prompting a need to evaluate current ML technologies’ capabilities and limitations in assessing concrete material properties and damage. This report presents a comparative analysis of four ML regression models for predicting concrete material damage induced by ASR expansion using long-term ultrasonic data monitoring. The models investigated include linear regression (LR), support vector regression (SVR), shallow neural networks (NN), and deep neural networks (DNN). LR, SVR, and shallow NN models use features extracted from ultrasonic signals, whereas the DNN model processes time-domain ultrasonic signals and frequency spectra directly. The study systematically compared the models’ performance from various perspectives, including model input, prediction performance, and generalization ability. The findings indicate significant variability in model performance, with some ML algorithms achieving very high or very low prediction accuracy depending on the preprocessing and feature engineering (extraction and selection) applied. Key insights include the observation that shallow ML models (LR, SVR, and shallow NNs) require meticulous preprocessing and feature extraction to achieve high accuracy. In contrast, the DNN model, although it bypasses the need for feature engineering, necessitates extensive preprocessing to mitigate noise and computational demands. The SVR model emerged as the top performer among the shallow models, and the DNN model exhibited superior performance on specific datasets but struggled with generalization across specimens from different batches. Additionally, the SVR model is sensitive to temperature variations, whereas the DNN model is robust in this regard. Using recurrent neural networks is recommended for future ASR expansion prediction studies. Recurrent neural networks’ inherent ability to capture temporal dependencies and long-term patterns makes them well suited for analyzing sequential ultrasonic monitoring data. Overall, the results and conclusions of this study could provide insights into the capabilities and effectiveness of ML when applied to ultrasonic NDE data and help identify best practices for using ML for ultrasonic NDE of concrete material properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A methodology for decay heat characterization in molten salt reactors

Accurate decay heat prediction in molten salt reactors (MSRs) faces dual challenges: complex operational uncertainties and the need for interpretable models compatible with engineering workflows. This work presents a hybrid machine learning and segmented polynomial methodology that addresses both requirements through three key innovations. First, a modular data architecture encodes MSR-specific operational parameters (power density: 1-100 W cm -3 , humidity: 0-0.1 wt %, air ingress: 0-0.1 mol %) with uncertainty-aware temporal discretization spanning 15 orders of magnitude. Second, region-optimized machine learning models achieve 92.3 % root mean square error (RMSE) reduction over conventional polynomials while maintaining physical interpretability through automated piecewise equation generation. Third, dual front-end interfaces accelerate safety analyses — a Jupyter environment enables researchers to explore 10,000+ parameter combinations via interactive widgets, while a Streamlit web application reduces design iteration cycles through production-grade visualization tools. Operational deployment demonstrates prediction times of only a couple hundred milliseconds for 10 4 years decay profiles, enabling real-time optimization of spent fuel container designs.

42 - ENGINEERING↗
DOE OSTI2025

Unveiling X-ray absorption signatures of boron nitride via first-principles simulation and machine learning

Boron nitride (BN) allotropes hold great promise in many advanced applications ranging from optical and photonic devices to energy storage and battery systems to tribological components. The diverse functionalities of this material stem from BN’s highly tunable structural and electronic properties, which are governed by the versatile boron–nitrogen bonding configurations. Exploring the structural landscape of BN can unveil novel structures possessing unique properties suited for specific applications, therefore accelerating the design of next-generation advanced functional materials. In this work, we leverage boron K-edge X-ray absorption spectroscopy (XAS) as an effective probe for local structural features and chemical environments. A total of 210 BN crystal structures are generated via analogies to the extensive array of carbon allotropes, and XAS is simulated for each unique local motif within the resulting collection of structures. A mapping between structural features and spectral signatures was established by synergizing first-principle simulations with data-driven based post-analysis approaches. Specifically, we developed a neural network model that can satisfactorily predict spectra line shapes from local structural descriptors. Toward automatic spectroscopic interpretation of any new BN structures, supervised machine learning models, trained on this structure–spectrum dataset, can accurately infer local coordination environments from simulated XAS, highlighting the strength of this unique approach of combining high-fidelity first-principles simulation and machine-learning to accelerate target design of novel BN materials via rational understanding of local structure-spectrum correlations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Identifying recharge sources and their impacts on a North Central New Mexico shallow aquifer using unsupervised machine learning

In this article, shallow aquifers are important but highly variable resources in arid to semi-arid regions. Limited shallow aquifer volume results in high sensitivity to recharge fluctuations, which can impact the local fauna and flora, and transport of contaminants in the aquifer or vadose zone. Aquifer response to external forcing (e.g., precipitation) is usually solved by estimating aquifer parameters and running physics-based models to match known fluctuations of hydraulic head. However, this technique is time and computationally expensive. Furthermore, high aquifer complexity decreases precision in physics-based models. Alternatively supervised machine learning is used to predict aquifer dynamics. However, these techniques rely on input data and struggle to interpret aquifer response for missing sources (i.e., snowpack data). To counter these problems, we propose an unsupervised machine learning technique (NMFk) to estimate the impact of different sources on aquifer recharge. NMFk is used to understand the influence of external forcing on shallow aquifer recharge in the Pajarito Plateau (Los Alamos, NM, USA). The results show how NMFk can be used to reduce the data dimension in a complex field dataset to three recharge signals that cause fluctuations within the field data. Here, the source signals are interpreted as rainfall, snowmelt, and a delayed aquifer response to the previous two signals. These results evidence how heterogeneous aquifers delimited by canyons incised into the Pajarito Plateau respond in similar ways to the source signals identified by NMFk. Furthermore, results show the importance of the local geology where faults act as sinks, and anthropogenic disturbances can facilitate infiltration amplifying the interpreted signal.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Building Trustworthy Machine Learning Models for Astronomy

Astronomy is entering an era of data-driven discovery, due in part to modern machine learning (ML) techniques enabling powerful new ways to interpret observations. This shift in our scientific approach requires us to consider whether we can trust the black box. Here, we overview methods for an often-overlooked step in the development of ML models: building community trust in the algorithms. Trust is an essential ingredient not just for creating more robust data analysis techniques, but also for building confidence within the astronomy community to embrace machine learning methods and results.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Advanced stationary and nonstationary kernel designs for domain-aware Gaussian processes

Gaussian process regression is a widely-applied method for function approximation and uncertainty quantification. The technique has gained popularity recently in the machine learning community due to its robustness and interpretability. The mathematical methods we discuss in this paper are an extension of the Gaussian-process framework. We are proposing advanced kernel designs that only allow for functions with certain desirable characteristics to be elements of the reproducing kernel Hilbert space (RKHS) that underlies all kernel methods and serves as the sample space for Gaussian process regression. These desirable characteristics reflect the underlying physics; two obvious examples are symmetry and periodicity constraints. In addition, non-stationary kernel designs can be defined in the same framework to yield flexible multi-task Gaussian processes. We will show the impact of advanced kernel designs on Gaussian processes using several synthetic and two scientific data sets. The results of our research show that including domain knowledge, communicated through advanced kernel designs, has a significant impact on the accuracy and relevance of the function approximation.

97 MATHEMATICS AND COMPUTING↗