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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Model-based, in-situ, non-destructive qualification and certification of parts made by autonomous additive manufacturing

To address the significant productivity challenges associated with the qualification and certification (Q&C) tasks of additively manufactured (AM) parts, which have traditionally relied on rigorous post‐build inspection and testing, we propose an integrated framework that combines model‐based qualification and certification (MBQ&C) with autonomous additive manufacturing (AAM). MBQ&C employs high‐fidelity predictive models, developed within the Integrated Computational Materials Engineering (ICME) paradigm, to simulate process–structure–property–performance relationships for assessing a part’s fitness for use. Since predictive models are commonly machine learning (ML)-based or reduced-order surrogates of validated physics models, they run efficiently, enabling timely inference. In parallel, the self-driving AAM utilises ML-based adaptive, closed‐loop control strategies to avoid, mitigate, or repair defects and anomalies during fabrication, thereby increasing the likelihood of producing acceptable parts. A key feature of the combined AAM-MBQ&C framework is that predictive models explicitly incorporate defects or anomalies that persist after the build, using instance-specific data captured via in-situ sensing. This customisation enables a build‐specific assessment of fitness for use, rather than relying on nominal or generic parameters. Such individualised evaluation provides a robust basis for Q&C-related acceptance decisions relating to each build. Additionally, the rapid solution capabilities of ML or reduced-order models enable the determination of a part’s suitability for service shortly after build completion. As the framework matures, it has the potential to substantially reduce reliance on conventional point‐design approaches—such as time‐consuming post‐build computed tomography scanning and costly destructive testing. Thus, the AAM-MBQ&C framework represents a transformative, scalable strategy for quality assurance of AM components, as parts produced within a stable, validated, and certified envelope can be certified with reduced testing. Key benefits include: (1) significant gains in Q&C productivity through efficient, model-centric assessment; (2) performance-based classification of defects into critical and non-critical categories; (3) the ability to predict potential deviations in the performance of parts affected by real-time, adaptive process control interventions relative to those produced under a certified process, and (4) the enabling of virtual Q&C for service environments that are difficult, hazardous, or impractical to access or reproduce experimentally. Collectively, these capabilities strengthen the business case for AM, particularly for high‐consequence and mission‐critical applications. Finally, although this work focuses on powder-based AM, the proposed techniques could be extended to AM processes employing alternative feedstock forms.

Gunasegaram, Dayalan↗
DOE OSTI2020

Compressing deep neural networks on FPGAs to binary and ternary precision with hls4ml

We present the implementation of binary and ternary neural networks in the hls4ml library, designed to automatically convert deep neural network models to digital circuits with FPGA firmware. Starting from benchmark models trained with floating point precision, we investigate different strategies to reduce the network's resource consumption by reducing the numerical precision of the network parameters to binary or ternary. We discuss the trade-off between model accuracy and resource consumption. In addition, we show how to balance between latency and accuracy by retaining full precision on a selected subset of network components. As an example, we consider two multiclass classification tasks: handwritten digit recognition with the MNIST data set and jet identification with simulated proton-proton collisions at the CERN Large Hadron Collider. The binary and ternary implementation has similar performance to the higher precision implementation while using drastically fewer FPGA resources.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Quantum Machine Learning in High Energy Physics

Machine learning has been used in high energy physics for a long time, primarily at the analysis level with supervised classification. Quantum computing was postulated in the early 1980s as way to perform computations that would not be tractable with a classical computer. With the advent of noisy intermediate-scale quantum computing devices, more quantum algorithms are being developed with the aim at exploiting the capacity of the hardware for machine learning applications. An interesting question is whether there are ways to apply quantum machine learning to High Energy Physics. This paper reviews the first generation of ideas that use quantum machine learning on problems in high energy physics and provide an outlook on future applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Learning to Unknot

We introduce natural language processing into the study of knot theory, as made natural by the braid word representation of knots. We study the UNKNOT problem of determining whether or not a given knot is the unknot. After describing an algorithm to randomly generate N-crossing braids and their knot closures and discussing the induced prior on the distribution of knots, we apply binary classification to the UNKNOT decision problem. We find that the Reformer and shared-QK Transformer network architectures outperform fully-connected networks, though all perform at 95% accuracy. Perhaps surprisingly, we find that accuracy increases with the length of the braid word, and that the networks learn a direct correlation between the confidence of their predictions and the degree of the Jones polynomial. Finally, we utilize reinforcement learning (RL) to find sequences of Markov moves and braid relations that simplify knots and can identify unknots by explicitly giving the sequence of unknotting actions. Trust region policy optimization (TRPO) performs consistently well, reducing 80% of the unknots with up to 96 crossings we tested to the empty braid word, and thoroughly outperformed other RL algorithms and random walkers. Studying these actions, we find that braid relations are more useful in simplifying to the unknot than one of the Markov moves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Advances in scientific literature mining for interpreting materials characterization

Abstract Using synchrotron light sources, such as the National Synchrotron Light Source II at Brookhaven National Laboratory, scientists in fields as diverse as physics, biology, and materials science, identify the atomic structure, chemical composition, or other important properties of varied specimens. x-ray spectroscopy from light sources is particularly valuable for materials research with vast information available about reference spectra in the scientific literature. However, as the technique is applicable to many science domains, searching for information about select x-ray spectroscopy spectra is impeded by the sheer number of publications. Moreover, useful information about the context of an experiment or figures presented in papers can be buried among the details, which takes time to assess. This work presents a scientific literature mining system that supports data acquisition, information extraction, and user interaction for referencing x-ray spectra identification and spectral interpretation. The goal is to provide efficient access to useful spectral data to researchers who may spend only a few days at a synchrotron light source. With this system, users browse a classification tree for papers arranged according to x-ray spectroscopic methods, chemical elements, and x-ray absorption spectroscopy edges. Relevant figures are extracted with sentences from the paper that explain them, known as ‘figure explanatory text.’ Notably, this system focuses on semantic aspects (logical analysis) to find figure explanatory text using deep contextualized word embeddings techniques and contains an interface to obtain labeled data from domain experts that is used to evaluate and improve the model.

Park, Gilchan (ORCID:0000000201536646)↗
DOE OSTI2021

An end-to-end trainable hybrid classical-quantum classifier

Abstract We introduce a hybrid model combining a quantum-inspired tensor network and a variational quantum circuit to perform supervised learning tasks. This architecture allows for the classical and quantum parts of the model to be trained simultaneously, providing an end-to-end training framework. We show that compared to the principal component analysis, a tensor network based on the matrix product state with low bond dimensions performs better as a feature extractor for the input data of the variational quantum circuit in the binary and ternary classification of MNIST and Fashion-MNIST datasets. The architecture is highly adaptable and the classical-quantum boundary can be adjusted according to the availability of the quantum resource by exploiting the correspondence between tensor networks and quantum circuits.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Lightweight jet reconstruction and identification as an object detection task

We apply object detection techniques based on deep convolutional blocks to end-to-end jet identification and reconstruction tasks encountered at the CERN large hadron collider (LHC). Collision events produced at the LHC and represented as an image composed of calorimeter and tracker cells are given as an input to a Single Shot Detection network. The algorithm, named PFJet-SSD performs simultaneous localization, classification and regression tasks to cluster jets and reconstruct their features. This all-in-one single feed-forward pass gives advantages in terms of execution time and an improved accuracy w.r.t. traditional rule-based methods. A further gain is obtained from network slimming, homogeneous quantization, and optimized runtime for meeting memory and latency constraints of a typical real-time processing environment. We experiment with 8-bit and ternary quantization, benchmarking their accuracy and inference latency against a single-precision floating-point. We show that the ternary network closely matches the performance of its full-precision equivalent and outperforms the state-of-the-art rule-based algorithm. Finally, we report the inference latency on different hardware platforms and discuss future applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Optimizing training trajectories in variational autoencoders via latent Bayesian optimization approach *

Unsupervised and semi-supervised ML methods such as variational autoencoders (VAE) have become widely adopted across multiple areas of physics, chemistry, and materials sciences due to their capability in disentangling representations and ability to find latent manifolds for classification and/or regression of complex experimental data. Like other ML problems, VAEs require hyperparameter tuning, e.g. balancing the Kullback–Leibler and reconstruction terms. However, the training process and resulting manifold topology and connectivity depend not only on hyperparameters, but also their evolution during training. Because of the inefficiency of exhaustive search in a high-dimensional hyperparameter space for the expensive-to-train models, here we have explored a latent Bayesian optimization (zBO) approach for the hyperparameter trajectory optimization for the unsupervised and semi-supervised ML and demonstrated for joint-VAE with rotational invariances. We have demonstrated an application of this method for finding joint discrete and continuous rotationally invariant representations for modified national institute of standards and technology database (MNIST) and experimental data of a plasmonic nanoparticles material system. The performance of the proposed approach has been discussed extensively, where it allows for any high dimensional hyperparameter trajectory optimization of other ML models.

42 ENGINEERING↗
DOE OSTI2023

Finding simplicity: unsupervised discovery of features, patterns, and order parameters via shift-invariant variational autoencoders *

Abstract Recent advances in scanning tunneling and transmission electron microscopies (STM and STEM) have allowed routine generation of large volumes of imaging data containing information on the structure and functionality of materials. The experimental data sets contain signatures of long-range phenomena such as physical order parameter fields, polarization, and strain gradients in STEM, or standing electronic waves and carrier-mediated exchange interactions in STM, all superimposed onto scanning system distortions and gradual changes of contrast due to drift and/or mis-tilt effects. Correspondingly, while the human eye can readily identify certain patterns in the images such as lattice periodicities, repeating structural elements, or microstructures, their automatic extraction and classification are highly non-trivial and universal pathways to accomplish such analyses are absent. We pose that the most distinctive elements of the patterns observed in STM and (S)TEM images are similarity and (almost-) periodicity, behaviors stemming directly from the parsimony of elementary atomic structures, superimposed on the gradual changes reflective of order parameter distributions. However, the discovery of these elements via global Fourier methods is non-trivial due to variability and lack of ideal discrete translation symmetry. To address this problem, we explore the shift-invariant variational autoencoders (shift-VAEs) that allow disentangling characteristic repeating features in the images, their variations, and shifts that inevitably occur when randomly sampling the image space. Shift-VAEs balance the uncertainty in the position of the object of interest with the uncertainty in shape reconstruction. This approach is illustrated for model 1D data, and further extended to synthetic and experimental STM and STEM 2D data. We further introduce an approach for training shift-VAEs that allows finding the latent variables that comport to known physical behavior. In this specific case, the condition is that the latent variable maps should be smooth on the length scale of the atomic lattice (as expected for physical order parameters), but other conditions can be imposed. The opportunities and limitations of the shift VAE analysis for pattern discovery are elucidated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Differentiable Earth mover’s distance for data compression at the high-luminosity LHC

Abstract The Earth mover’s distance (EMD) is a useful metric for image recognition and classification, but its usual implementations are not differentiable or too slow to be used as a loss function for training other algorithms via gradient descent. In this paper, we train a convolutional neural network (CNN) to learn a differentiable, fast approximation of the EMD and demonstrate that it can be used as a substitute for computing-intensive EMD implementations. We apply this differentiable approximation in the training of an autoencoder-inspired neural network (encoder NN) for data compression at the high-luminosity LHC at CERN The goal of this encoder NN is to compress the data while preserving the information related to the distribution of energy deposits in particle detectors. We demonstrate that the performance of our encoder NN trained using the differentiable EMD CNN surpasses that of training with loss functions based on mean squared error.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Deep kernel methods learn better: from cards to process optimization

Abstract The ability of deep learning methods to perform classification and regression tasks relies heavily on their capacity to uncover manifolds in high-dimensional data spaces and project them into low-dimensional representation spaces. In this study, we investigate the structure and character of the manifolds generated by classical variational autoencoder (VAE) approaches and deep kernel learning (DKL). In the former case, the structure of the latent space is determined by the properties of the input data alone, while in the latter, the latent manifold forms as a result of an active learning process that balances the data distribution and target functionalities. We show that DKL with active learning can produce a more compact and smooth latent space which is more conducive to optimization compared to previously reported methods, such as the VAE. We demonstrate this behavior using a simple cards dataset and extend it to the optimization of domain-generated trajectories in physical systems. Our findings suggest that latent manifolds constructed through active learning have a more beneficial structure for optimization problems, especially in feature-rich target-poor scenarios that are common in domain sciences, such as materials synthesis, energy storage, and molecular discovery. The Jupyter Notebooks that encapsulate the complete analysis accompany the article.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Physics-inspired spatiotemporal-graph AI ensemble for the detection of higher order wave mode signals of spinning binary black hole mergers

We present a new class of AI models for the detection of quasi-circular, spinning, non-precessing binary black hole mergers whose waveforms include the higher order gravitational wave modes ($\ell$, |m|) = {(2,2), (2,1), (3,3), (3,2), (4,4)}, and mode mixing effects in the $\ell$ = 3, |m| = 2 harmonics. These AI models combine hybrid dilated convolution neural networks to accurately model both short- and long-range temporal sequential information of gravitational waves; and graph neural networks to capture spatial correlations among gravitational wave observatories to consistently describe and identify the presence of a signal in a three detector network encompassing the Advanced LIGO and Virgo detectors. We first trained these spatiotemporal-graph AI models using synthetic noise, using 1.2 million modeled waveforms to densely sample this signal manifold, within 1.7 h using 256 NVIDIA A100 GPUs in the Polaris supercomputer at the Argonne Leadership Computing Facility. This distributed training approach exhibited optimal classification performance, and strong scaling up to 512 NVIDIA A100 GPUs. With these AI ensembles we processed data from a three detector network, and found that an ensemble of 4 AI models achieves state-of-the-art performance for signal detection, and reports two misclassifications for every decade of searched data. We distributed AI inference over 128 GPUs in the Polaris supercomputer and 128 nodes in the Theta supercomputer, and completed the processing of a decade of gravitational wave data from a three detector network within 3.5 h. Finally, we fine-tuned these AI ensembles to process the entire month of February 2020, which is part of the O3b LIGO/Virgo observation run, and found 6 gravitational waves, concurrently identified in Advanced LIGO and Advanced Virgo data, and zero false positives. This analysis was completed in one hour using one NVIDIA A100 GPU.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Coincident learning for unsupervised anomaly detection of scientific instruments

Abstract Anomaly detection is an important task for complex scientific experiments and other complex systems (e.g. industrial facilities, manufacturing), where failures in a sub-system can lead to lost data, poor performance, or even damage to components. While scientific facilities generate a wealth of data, labeled anomalies may be rare (or even nonexistent), and expensive to acquire. Unsupervised approaches are therefore common and typically search for anomalies either by distance or density of examples in the input feature space (or some associated low-dimensional representation). This paper presents a novel approach called coincident learning for anomaly detection (CoAD), which is specifically designed for multi-modal tasks and identifies anomalies based on coincident behavior across two different slices of the feature space. We define an unsupervised metric, F ^ β , out of analogy to the supervised classification F β statistic. CoAD uses F ^ β to train an anomaly detection algorithm on unlabeled data , based on the expectation that anomalous behavior in one feature slice is coincident with anomalous behavior in the other. The method is illustrated using a synthetic outlier data set and a MNIST-based image data set, and is compared to prior state-of-the-art on two real-world tasks: a metal milling data set and our motivating task of identifying RF station anomalies in a particle accelerator.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Masked Particle Modeling on Sets: Towards Self-Supervised High Energy Physics Foundation Models

Abstract We propose masked particle modeling (MPM) as a self-supervised method for learning generic, transferable, and reusable representations on unordered sets of inputs for use in high energy physics (HEP) scientific data. This work provides a novel scheme to perform masked modeling based pre-training to learn permutation invariant functions on sets. More generally, this work provides a step towards building large foundation models for HEP that can be generically pre-trained with self-supervised learning and later fine-tuned for a variety of down-stream tasks. In MPM, particles in a set are masked and the training objective is to recover their identity, as defined by a discretized token representation of a pre-trained vector quantized variational autoencoder. We study the efficacy of the method in samples of high energy jets at collider physics experiments, including studies on the impact of discretization, permutation invariance, and ordering. We also study the fine-tuning capability of the model, showing that it can be adapted to tasks such as supervised and weakly supervised jet classification, and that the model can transfer efficiently with small fine-tuning data sets to new classes and new data domains.

Heinrich, Lukas (ORCID:0000000240487584)↗
DOE OSTI2024

Unpaired image translation to mitigate domain shift in liquid argon time projection chamber detector responses

Deep learning algorithms often are developed and trained on a training dataset and deployed on test datasets. Any systematic difference between the training and a test dataset may severely degrade the final algorithm performance on the test dataset—what is known as the domain shift problem . This issue is prevalent in many scientific domains where algorithms are trained on simulated data but applied to real-world datasets. Typically, the domain shift problem is solved through various domain adaptation (DA) methods. However, these methods are often tailored for a specific downstream task, such as classification or semantic segmentation, and may not easily generalize to different tasks. This work explores the feasibility of using an alternative way to solve the domain shift problem that is not specific to any downstream algorithm. The proposed approach relies on modern Unpaired Image-to-Image (UI2I) translation techniques, designed to find translations between different image domains in a fully unsupervised fashion. In this study, the approach is applied to a domain shift problem commonly encountered in Liquid Argon Time Projection Chamber (LArTPC) detector research when seeking a way to translate samples between two differently distributed LArTPC detector datasets deterministically. This translation allows for mapping real-world data into the simulated data domain where the downstream algorithms can be run with much less domain-shift-related performance degradation. Conversely, using the translation from the simulated data to a real-world domain can increase the realism of the simulated dataset and reduce the magnitude of any systematic uncertainties. To evaluate the quality of the translations, we use both pixel-wise metrics and a downstream task to measure the effectiveness of UI2I methods for mitigating the domain shift problem. We adapted several popular UI2I translation algorithms to work on scientific data and demonstrated the viability of these techniques for solving the domain shift problem with LArTPC detector data. To facilitate further development of DA techniques for scientific datasets, the ‘Simple Liquid-Argon Track Samples’ dataset used in this study is also published.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Maven: a multimodal foundation model for supernova science

Abstract A common setting in astronomy is the availability of a small number of high-quality observations, and larger amounts of either lower-quality observations or synthetic data from simplified models. Time-domain astrophysics is a canonical example of this imbalance, with the number of supernovae observed photometrically outpacing the number observed spectroscopically by multiple orders of magnitude. At the same time, no data-driven models exist to understand these photometric and spectroscopic observables in a common context. Contrastive learning objectives, which have grown in popularity for aligning distinct data modalities in a shared embedding space, provide a potential solution to extract information from these modalities. We present Maven, the first foundation model for supernova science. To construct Maven, we first pre-train our model to align photometry and spectroscopy from 0.5 M synthetic supernovae using a contrastive objective. We then fine-tune the model on 4702 observed supernovae from the Zwicky transient facility. Maven reaches state-of-the-art performance on both classification and redshift estimation, despite the embeddings not being explicitly optimized for these tasks. Through ablation studies, we show that pre-training with synthetic data improves overall performance. In the upcoming era of the Vera C. Rubin observatory, Maven will serve as a valuable tool for leveraging large, unlabeled and multimodal time-domain datasets.

Zhang, Gemma (ORCID:0000000280198082)↗
DOE OSTI2025

Is tokenization needed for masked particle modeling?

In this work, we significantly enhance masked particle modeling (MPM), a self-supervised learning scheme for constructing highly expressive representations of unordered sets relevant to developing foundation models for high-energy physics. In MPM, a model is trained to recover the missing elements of a set, a learning objective that requires no labels and can be applied directly to experimental data. We achieve significant performance improvements over previous work on MPM by addressing inefficiencies in the implementation and incorporating a more powerful decoder. We compare several pre-training tasks and introduce new reconstruction methods that utilize conditional generative models without data tokenization or discretization. We show that these new methods outperform the tokenized learning objective from the original MPM on a new test bed for foundation models for jets, which includes using a wide variety of downstream tasks relevant to jet physics, such as classification, secondary vertex finding, and track identification.

conditional generative models↗
DOE OSTI2025

Neural architecture codesign for fast physics applications

We develop a pipeline to streamline neural architecture codesign for physics applications to reduce the need for ML expertise when designing models for novel tasks. Our method employs neural architecture search and network compression in a two-stage approach to discover hardware efficient models. This approach consists of a global search stage that explores a wide range of architectures while considering hardware constraints, followed by a local search stage that fine-tunes and compresses the most promising candidates. We exceed performance on various tasks and show further speedup through model compression techniques such as quantization-aware-training and neural network pruning. We synthesize the optimal models to high level synthesis code for FPGA deployment with the hls4ml library. Additionally, our hierarchical search space provides greater flexibility in optimization, which can easily extend to other tasks and domains. We demonstrate this with two case studies: Bragg peak finding in materials science and jet classification in high energy physics, achieving models with improved accuracy, smaller latencies, or reduced resource utilization relative to the baseline models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗