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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Uncertainty quantification for Bayesian active learning in rupture life prediction of ferritic steels

Abstract Three probabilistic methodologies are developed for predicting the long-term creep rupture life of 9–12 wt%Cr ferritic-martensitic steels using their chemical and processing parameters. The framework developed in this research strives to simultaneously make efficient inference along with associated risk, i.e., the uncertainty of estimation. The study highlights the limitations of applying probabilistic machine learning to model creep life and provides suggestions as to how this might be alleviated to make an efficient and accurate model with the evaluation of epistemic uncertainty of each prediction. Based on extensive experimentation, Gaussian Process Regression yielded more accurate inference ( $$Pearson\;correlation\;coefficent> 0.95$$ P e a r s o n c o r r e l a t i o n c o e f f i c e n t > 0.95 for the holdout test set) in addition to meaningful uncertainty estimate (i.e., coverage ranges from 94 to 98% for the test set) as compared to quantile regression and natural gradient boosting algorithm. Furthermore, the possibility of an active learning framework to iteratively explore the material space intelligently was demonstrated by simulating the experimental data collection process. This framework can be subsequently deployed to improve model performance or to explore new alloy domains with minimal experimental effort.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2023

Self-supervised learning of spatiotemporal thermal signatures in additive manufacturing using reduced order physics models and transformers

Microstructure control via additive manufacturing has enormous potential as manufacturers, materials scientists, and designers alike seek to exploit novel fabrication technologies to improve component performance. Recent works have demonstrated the feasibility of producing materials with controlled microstructures across various length scales. However, the experimental approach towards exploring the process-structure space can be laborious and costly. This is particularly true if also considering scan pattern optimization which is well suited for processes such as powder bed fusion electron beam melting. In this work we propose an approach for encoding additive manufacturing layer-wise thermal response signatures using self-supervised representation learning. Thermal simulations from a reduced order model are utilized to estimate the spatiotemporal response during printing. A machine learning framework, using video-transformers, is utilized to efficiently distill spatiotemporal patterns into a compact latent space representation. This latent state representation encodes the relevant physics which is then utilized to establish a data-driven process-structure model for an additively manufactured Ni-based superalloy. In conclusion, the proposed methodology could potentially be used towards in-situ process monitoring, scan pattern experimental design, and component qualification.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Learning Optimal Multigrid Smoothers via Neural Networks

Multigrid methods are one of the most efficient techniques for solving large sparse linear systems arising from partial differential equations (PDEs) and graph Laplacians from machine learning applications. One of the key components of multigrid is smoothing, which aims at reducing high-frequency errors on each grid level. However, finding optimal smoothing algorithms is problem-dependent and can impose challenges for many problems. In this paper, we propose an efficient adaptive framework for learning optimized smoothers from operator stencils in the form of convolutional neural networks (CNNs). Here, the CNNs are trained on small-scale problems from a given type of PDEs based on a supervised loss function derived from multigrid convergence theories and can be applied to large-scale problems of the same class of PDEs. Numerical results on anisotropic rotated Laplacian problems and variable coefficient diffusion problems demonstrate improved convergence rates and solution time compared with classical hand-crafted relaxation methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Optimizing Asynchronous Multi-Level Checkpoint/Restart Configurations with Machine Learning

With the emergence of versatile storage systems, multi-level checkpointing (MLC) has become a common approach to gain efficiency. However, multi-level checkpoint/restart can cause enormous I/O traffic on HPC systems. To use multilevel checkpointing efficiently, it is important to optimize check-point/restart configurations. Current approaches, namely modeling and simulation, are either inaccurate or slow in determining the optimal configuration for a large scale system. In this paper, we show that machine learning models can be used in combination with accurate simulation to determine the optimal checkpoint configurations. We also demonstrate that more advanced techniques such as neural networks can further improve the performance in optimizing checkpoint configurations.

checkpoint-restart↗
DOE OSTI2024

Embedded FPGA developments in 130 nm and 28 nm CMOS for machine learning in particle detector readout

Embedded field programmable gate array (eFPGA) technology allows the implementation of reconfigurable logic within the design of an application-specific integrated circuit (ASIC). This approach offers the low power and efficiency of an ASIC along with the ease of FPGA configuration, particularly beneficial for the use case of machine learning in the data pipeline of next-generation collider experiments. An open-source framework called "FABulous" was used to design eFPGAs using 130 nm and 28 nm CMOS technology nodes, which were subsequently fabricated and verified through testing. The capability of an eFPGA to act as a front-end readout chip was assessed using simulation of high energy particles passing through a silicon pixel sensor. A machine learning-based classifier, designed for reduction of sensor data at the source, was synthesized and configured onto the eFPGA. A successful proof-of-concept was demonstrated through reproduction of the expected algorithm result on the eFPGA with perfect accuracy. Finally, further development of the eFPGA technology and its application to collider detector readout is discussed.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

From PINNs to PIKANs: recent advances in physics-informed machine learning

Physics-Informed Neural Networks (PINNs) have emerged as a key tool in Scientific Machine Learning since their introduction in 2017, enabling the efficient solution of ordinary and partial differential equations using sparse measurements. Over the past few years, significant advancements have been made in the training and optimization of PINNs, covering aspects such as network architectures, adaptive refinement, domain decomposition, and the use of adaptive weights and activation functions. A notable recent development is the Physics-Informed Kolmogorov-Arnold Networks (PIKANS), which leverage a representation model originally proposed by Kolmogorov in 1957, offering a promising alternative to traditional PINNs. In this review, we provide a comprehensive overview of the latest advancements in PINNs, focusing on improvements in network design, feature expansion, optimization techniques, uncertainty quantification, and theoretical insights. We also survey key applications across a range of fields, including biomedicine, fluid and solid mechanics, geophysics, dynamical systems, heat transfer, chemical engineering, and beyond. Lastly, we review computational frameworks and software tools developed by both academia and industry to support PINN research and applications.

Kolmogorov-Arnold networks↗
DOE OSTI2024

Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units

Atomic structure prediction and associated property calculations are the bedrock of chemical physics. Since high-fidelity ab initio modeling techniques for computing the structure and properties can be prohibitively expensive, this motivates the development of machine-learning (ML) models that make these predictions more efficiently. Training graph neural networks over large atomistic databases introduces unique computational challenges such as the need to process millions of small graphs with variable size and support communication patterns that are distinct from learning over large graphs such as social networks. We demonstrate a novel hardware-software co-design approach to scale up the training of atomistic graph neural networks (GNN) for structure and property prediction. First, to eliminate redundant computation and memory associated with alternative padding techniques and to improve throughput via minimizing communication, we formulate the effective coalescing of the batches of variable-size atomistic graphs as the bin packing problem and introduce a hardware-agnostic algorithm to pack these batches. In addition, we propose hardware-specific optimizations including a planner and vectorization for the gather-scatter operations targeted for Graphcore’s Intelligence Processing Unit (IPU), as well as model-specific optimizations such as merged communication collectives and optimized softplus. Putting these all together, we demonstrate the effectiveness of the proposed co-design approach by providing an implementation of a well-established atomistic GNN on the Graphcore IPUs. We evaluate the training performance on multiple atomistic graph databases with varying degrees of graph counts, sizes and sparsity. Here, we demonstrate that such a co-design approach can reduce the training time of atomistic GNNs and can improve the performance by up to 1.5× compared to the baseline implementation of the model on the IPUs. Additionally, we compare our IPU implementation with a Nvidia GPU-based implementation and show that our atomistic GNN implementation on the IPUs can run 1.8× faster on average compared to the execution time on the GPUs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Multioutput Convolutional Neural Network for Improved Parameter Extraction in Time-Resolved Electrostatic Force Microscopy Data

Time-resolved scanning probe microscopy methods, like time-resolved electrostatic force microscopy (trEFM), enable imaging of dynamic processes ranging from ion motion in batteries to electronic dynamics in microstructured thin film semiconductors for solar cells. Reconstructing the underlying physical dynamics from these techniques can be challenging due to the interplay of cantilever physics with the actual transient kinetics of interest in the resulting signal. Previously, quantitative trEFM used empirical calibration of the cantilever or feed-forward neural networks trained on simulated data to extract the physical dynamics of interest. Both these approaches are limited by interpreting the underlying signal as a single exponential function, which serves as an approximation but does not adequately reflect many realistic systems. Here, we present a multi-branched, multi-output convolutional neural network (CNN) that uses the trEFM signal in addition to the physical cantilever parameters as input. The trained CNN accurately extracts parameters describing both single-exponential and bi-exponential underlying functions, and more accurately reconstructs real experimental data in the presence of noise. This article demonstrates an application of physics-informed machine learning to complex signal processing tasks, enabling more efficient and accurate analysis of trEFM.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A study of real-world micrograph data quality and machine learning model robustness

Abstract Machine-learning (ML) techniques hold the potential of enabling efficient quantitative micrograph analysis, but the robustness of ML models with respect to real-world micrograph quality variations has not been carefully evaluated. We collected thousands of scanning electron microscopy (SEM) micrographs for molecular solid materials, in which image pixel intensities vary due to both the microstructure content and microscope instrument conditions. We then built ML models to predict the ultimate compressive strength (UCS) of consolidated molecular solids, by encoding micrographs with different image feature descriptors and training a random forest regressor, and by training an end-to-end deep-learning (DL) model. Results show that instrument-induced pixel intensity signals can affect ML model predictions in a consistently negative way. As a remedy, we explored intensity normalization techniques. It is seen that intensity normalization helps to improve micrograph data quality and ML model robustness, but microscope-induced intensity variations can be difficult to eliminate.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Machine learning guided discovery of ternary compounds involving La and immiscible Co and Pb elements

Abstract Ternary compounds with an immiscible pair of elements are relatively unexplored but promising for novel quantum materials discovery. Exploring what third element and its ratio that can be added to make stable ternary compounds out of an immiscible pair of elements remains a great challenge. In this work, we combine a machine learning (ML) method with ab initio calculations to efficiently search for the energetically favorable ternary La-Co-Pb compounds containing immiscible elements Co and Pb. Three previously reported structures are correctly captured by our approach. Moreover, we predict a ground state La 3 CoPb compound and 57 low-energy La-Co-Pb ternary compounds. Attempts to synthesize La 3 CoPb via multiple techniques produce mixed or multi-phases samples with, at best, ambiguous signals of the predicted lowest-energy La 3 CoPb and the second lowest-energy La 18 Co 28 Pb 3 phases. The calculated results of Gibbs free energy are consistent with experiments, and will provide very useful guidance for further experimental synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Characterize traction–separation relation and interfacial imperfections by data-driven machine learning models

Abstract Interfacial mechanical properties are important in composite materials and their applications, including vehicle structures, soft robotics, and aerospace. Determination of traction–separation (T–S) relations at interfaces in composites can lead to evaluations of structural reliability, mechanical robustness, and failures criteria. Accurate measurements on T–S relations remain challenging, since the interface interaction generally happens at microscale. With the emergence of machine learning (ML), data-driven model becomes an efficient method to predict the interfacial behaviors of composite materials and establish their mechanical models. Here, we combine ML, finite element analysis (FEA), and empirical experiments to develop data-driven models that characterize interfacial mechanical properties precisely. Specifically, eXtreme Gradient Boosting (XGBoost) multi-output regressions and classifier models are harnessed to investigate T–S relations and identify the imperfection locations at interface, respectively. The ML models are trained by macroscale force–displacement curves, which can be obtained from FEA and standard mechanical tests. The results show accurate predictions of T–S relations ( R 2 = 0.988) and identification of imperfection locations with 81% accuracy. Our models are experimentally validated by 3D printed double cantilever beam specimens from different materials. Furthermore, we provide a code package containing trained ML models, allowing other researchers to establish T–S relations for different material interfaces.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Hydrogen in disordered titania: connecting local chemistry, structure, and stoichiometry through accelerated exploration

Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a passivating layer on a variety of titanium alloys for structural and functional applications. These oxides tend to be structurally diverse, featuring polymorphic phases, grain boundaries, and amorphous regions that generate a disparate set of unique local environments for hydrogen. Here, we introduce a workflow that can efficiently and accurately navigate this complexity. First, a machine learning force field, trained on ab initio molecular dynamics simulations, was used to generate amorphous configurations. Density functional theory calculations were then performed on these structures to identify local oxygen environments, which were compared against experimental observations. Second, to classify subtle differences across the disordered configuration space, we employ a graph-based sampling procedure. Finally, local hydrogen binding energies and hopping kinetics are computed using exhaustive density functional theory calculations on representative configurations. Here, we leverage this methodology to show that hydrogen binding energetics are described by local oxygen coordination, which in turn is affected by stoichiometry, and form the basis of hopping kinetics and diffusion. Together these results imply that hydrogen incorporation and transport in TiO x can be tailored through compositional engineering, with implications for improving the performance and durability of titanium-derived alloys in hydrogen environments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Fast jet tagging with MLP-Mixers on FPGAs

We explore the innovative use of MLP-Mixer models for real-time jet tagging and establish their feasibility on resource-constrained hardware like FPGAs. MLP-Mixers excel in processing sequences of jet constituents, achieving state-of-the-art performance on datasets mimicking Large Hadron Collider conditions. By using advanced optimization techniques such as High-Granularity Quantization and Distributed Arithmetic, we achieve unprecedented efficiency. These models match or surpass the accuracy of previous architectures, reduce hardware resource usage by up to 97%, double the throughput, and half the latency. Additionally, non-permutation-invariant architectures enable smart feature prioritization and efficient FPGA deployment, setting a new benchmark for machine learning in real-time data processing at particle colliders.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

RuralAI in Tomato Farming: Integrated Sensor System, Distributed Computing, and Hierarchical Federated Learning for Crop Health Monitoring

Precision horticulture is evolving due to scalable sensor deployment and machine learning (ML) integration. These advancements boost the operational efficiency of individual farms, balancing the benefits of analytics with autonomy requirements. However, given concerns that affect wide geographic regions (e.g., climate change), there is a need to apply models that span farms. Federated learning (FL) has emerged as a potential solution. FL enables decentralized ML across different farms without sharing private data. Traditional FL assumes simple two-tier network topologies and, thus, falls short of operating on more complex networks found in real-world agricultural scenarios. Networks vary across crops and farms and encompass various sensor data modes, extending across jurisdictions. New hierarchical FL (HFL) approaches are needed for more efficient and context-sensitive model sharing, accommodating regulations across multiple jurisdictions. Here, we present the RuralAI architecture deployment for tomato crop monitoring, featuring sensor field units for soil, crop, and weather data collection. HFL with personalization is used to offer localized and adaptive insights. Model management, aggregation, and transfers are facilitated via a flexible approach, enabling seamless communication between local devices, edge nodes, and the cloud.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Materials characterization: Can artificial intelligence be used to address reproducibility challenges?

Material characterization techniques are widely used to characterize the physical and chemical properties of materials at the nanoscale and, thus, play central roles in material scientific discoveries. However, the large and complex datasets generated by these techniques often require significant human effort to interpret and extract meaningful physicochemical insights. Artificial intelligence (AI) techniques such as machine learning (ML) have the potential to improve the efficiency and accuracy of surface analysis by automating data analysis and interpretation. In this perspective paper, we review the current role of AI in surface analysis and discuss its future potential to accelerate discoveries in surface science, materials science, and interface science. We highlight several applications where AI has already been used to analyze surface analysis data, including the identification of crystal structures from XRD data, analysis of XPS spectra for surface composition, and the interpretation of TEM and SEM images for particle morphology and size. We also discuss the challenges and opportunities associated with the integration of AI into surface analysis workflows. These include the need for large and diverse datasets for training ML models, the importance of feature selection and representation, and the potential for ML to enable new insights and discoveries by identifying patterns and relationships in complex datasets. Most importantly, AI analyzed data must not just find the best mathematical description of the data, but it must find the most physical and chemically meaningful results. In addition, the need for reproducibility in scientific research has become increasingly important in recent years. The advancement of AI, including both conventional and the increasing popular deep learning, is showing promise in addressing those challenges by enabling the execution and verification of scientific progress. By training models on large experimental datasets and providing automated analysis and data interpretation, AI can help to ensure that scientific results are reproducible and reliable. Although integration of knowledge and AI models must be considered for the transparency and interpretability of models, the incorporation of AI into the data collection and processing workflow will significantly enhance the efficiency and accuracy of various surface analysis techniques and deepen our understanding at an accelerated pace.

Materials Science↗
DOE OSTI2023

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

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

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRSDate not supplied

A Robust Schema for Storing and Managing Machine Learning Data and Models

- Machine Learning (ML) has enabled models that can improve efficiency and decrease computational cost - ML models are crucial in enabling Integrated Computational Materials Engineering (ICME) - Large data sets require robust means of storing ML data and models

Brandon L. Hearley↗
DOE OSTI2022

Spatial Transferability of Machine Learning Based Volume Estimation Models

High-quality traffic volume data is essential for efficient transportation planning and operations. However, such high-quality data is expensive to collect, owing primarily to the high capital cost of installing and maintaining continuous counting stations (CCSs). Recent availability of probe-based vehicle data offers a cost-effective solution for increasing the observability of traffic volumes. However, having ample ground truth traffic data is a prerequisite for developing robust volume estimation models. Though this might not be a big issue in many states, states with scarce CCS data might be able to benefit from robust volume estimation models developed in (adjacent) data-rich states. While there is a reasonable amount of spatial transferability research in the transportation domain, there is a dearth of knowledge on the spatial transferability of probe-based volume estimation models. To address this gap, this paper explores spatial transferability of volume estimation models developed from data in three states (Colorado, North Carolina, and Pennsylvania). Results indicate that it is extremely important to maintain temporal consistency when attempting spatial transferability of volume estimation models. It was also found that models trained on regions with lower peak traffic volumes will limit the performance of models transferred to states with higher peak hourly traffic volumes. Corroborating findings from existing spatial transferability research on other topics, it was found that a meta-model (developed using data from multiple states) performs better than volume estimation models developed within any one of the states.

ADVANCED PROPULSION SYSTEMS↗