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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Semi-supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost

Multireference (MR) diagnostics are common tools for identifying strongly correlated electronic structure that makes single-reference (SR) methods (e.g., density functional theory or DFT) insufficient for accurate property prediction. However, MR diagnostics typically require computationally demanding correlated wave function theory (WFT) calculations, and diagnostics often disagree or fail to predict MR effects on properties. To overcome these challenges, we introduce a semi-supervised machine learning (ML) approach with virtual adversarial training (VAT) of an MR classifier using 15 WFT and DFT MR diagnostics as inputs. In semi-supervised learning, only the most extreme SR or MR points are labeled, and the remaining point labels are learned. The resulting VAT model outperforms the alternatives, as quantified by the distinct property distributions of SR- and MR-classified molecules. Additionally, to reduce the cost of generating inputs to the VAT model, we leverage the VAT model’s robustness to noisy inputs by replacing WFT MR diagnostics with regression predictions in an MR decision engine workflow that preserves excellent performance. We demonstrate the transferability of our approach to larger molecules and those with distinct chemical composition from the training set. This MR decision engine demonstrates promise as a low-cost, high-accuracy approach to the automatic detection of strong correlation for predictive high-throughput screening.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Induced Generative Adversarial Particle Transformers

In high energy physics (HEP), machine learning methods have emerged as an effective way to accurately simulate particle collisions at the Large Hadron Collider (LHC). The message-passing generative adversarial network (MPGAN) was the first model to simulate collisions as point, or ``particle'', clouds, with state-of-the-art results, but suffered from quadratic time complexity. Recently, generative adversarial particle transformers (GAPTs) were introduced to address this drawback; however, results did not surpass MPGAN. We introduce induced GAPT (iGAPT) which, by integrating ``induced particle-attention blocks'' and conditioning on global jet attributes, not only offers linear time complexity but is also able to capture intricate jet substructure, surpassing MPGAN in many metrics. Our experiments demonstrate the potential of iGAPT to simulate complex HEP data accurately and efficiently.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Power Grid Contingency Analysis with Machine Learning: A Brief Survey and Prospects

We briefly review previous applications of machine learning (ML) in power grid analyses and introduce our ongoing effort toward developing a generative-adversarial (GA) model for fast and reliable grid contingency analyses. According to our review, the persisting limitation of traditional ML techniques in grid analyses is the need for an exhaustive amount of training data for model generalization and accurate predictions. GA models overcome this limitation by first learning true data distribution from a small training set, from which new samples assimilating true data are generated with some variations. Subsequently, GA models can transfer learn or super-generalize with increased accuracy, that is, accurately predict n - (k + 2) contingencies from a small n - k training set and generated n - (k + 1) data. The joint effort between Idaho National Lab and Florida State University strives to develop a zero-shot and deep learning-based contingency analysis tool, named Smart Contingency Analysis Neural Network (SCANN), by leveraging the aforementioned advantages of GA models. The basic architecture of SCANN stems from the Latent Encoding of Atypical Perturbations network combined with an adversarial network, and it is designed to generate imbalanced power flow data from learned true data distributions for prediction purposes. Here we also introduce the abstract concept of resilience-chaos plots, a new resilience characterization tool proposed to complement SCANN by aiding in the assessment of large amounts of high-order contingency predictions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

SeismoGen: Seismic Waveform Synthesis Using GAN With Application to Seismic Data Augmentation

Abstract Detecting earthquake arrivals within seismic time series can be a challenging task. Visual, human detection has long been considered the gold standard but requires intensive manual labor that scales poorly to large data sets. In recent years, automatic detection methods based on machine learning have been developed to improve the accuracy and efficiency. However, the accuracy of those methods relies on access to a sufficient amount of high‐quality labeled training data, often tens of thousands of records or more. We aim to resolve this dilemma by answering two questions: (1) provided with a limited amount of reliable labeled data, can we use them to generate additional, realistic synthetic waveform data? and (2) can we use those synthetic data to further enrich the training set through data augmentation, thereby enhancing detection algorithms? To address these questions, we use a generative adversarial network (GAN), a type of machine learning model which has shown supreme capability in generating high‐quality synthetic samples in multiple domains. Once trained, our GAN model is capable of producing realistic seismic waveforms of multiple labels (noise and event classes). Applied to real Earth seismic data sets in Oklahoma, we show that data augmentation from our GAN‐generated synthetic waveforms can be used to improve earthquake detection algorithms in instances when only small amounts of labeled training data are available.

Wang, Tiantong↗
DOE OSTI2026

Quantum-inspired weight-constrained neural network: Reducing variable numbers by 100× compared to standard neural networks

Although quantum machine learning has shown great promise, the practical application of quantum computers remains constrained in the noisy intermediate-scale quantum era. To take advantage of quantum machine learning, we investigate the underlying mathematical principles of these quantum models and find that the quantum neural network with amplitude encoding is equivalent to a weight-constrained neural network. Motivated by this discovery, we develop a classical weight-constrained neural network. We find that this approach can reduce the number of variables in a classical neural network by a factor of 135 while preserving its accuracy. In addition, we develop a dropout method to enhance the robustness of quantum machine learning models, which are highly susceptible to adversarial attacks. This technique can also be applied to improve the adversarial robustness of the classical weight-constrained neural network, which is essential for industry applications, such as self-driving vehicles. Our work offers an approach to reduce the complexity of large classical neural networks, addressing a critical challenge in machine learning.

quantum algorithms & computation↗
DOE OSTI2024

Massive all-atom analysis of 2D materials with quantum properties (Final report)

Improvements in microscopy have enabled the acquisition of data at a scale that is difficult to process manually, making automated machine learning approaches to analyzing experimental images essential. In this project, we developed and applied machine learning (ML) workflows for atomic resolution scanning transmission electron microscopy (STEM) images. This development included improving both methodology as well as generating user-friendly codes. We developed machine learning architectures which, after training, automatically identify the location and types of defects throughout a material. We used these data to produce class-averaged images of 2D atomic coordinates with up to 0.3 pm precision, uncovering the structure and oscillations of long-range strain fields around point defects in WSe 2-2x Te 2x . We also resolved a long-standing problem in this field in the training of ML models, a lack of labeled experimental data, by developing a cycle-GAN that transformed simulated-generated labeled data into labeled data indistinguishable from experiment and therefore suitable for training. This removed the remaining parts of the ML data processing workflow where human intervention was still critical and therefore a bottleneck to working at scale. Codes have been developed and released for this full machine learning workflow. ML approaches to partially automate STEM acquisition were also developed. Finally we applied ML and other advanced data processing methods to several materials science problems in two-dimensional materials, including studying the evolution of hyperuniformity with defect concentration in WSe2, understanding phase transformations in transition metal dichalcogenides during in-situ heating in the STEM, and exploring how 2D interfaces transform from twisted into aligned structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Machine learning for domain transfer between simulated and experimental 2D X-ray diffraction patterns using generative adversarial networks

X-ray diffraction (XRD) is a well-established technique for analyzing materials at an atomic level. Dynamic compression experiments (DCE), in which materials are subject to extreme pressures, can provide fundamental understanding to pressure-induced phase transitions and compression of the crystal lattice. The analysis of XRD patterns from highly compressed samples is non-trivial given the sparsity of data, high experimental costs, and the fact that the data is often marred with X-ray background and other artifacts. While accurate computational frameworks exist, they solve the forward problem—from structures and orientations to XRD patterns. Solving the inverse problem for 2D experimental diffraction patterns is currently a complex manual process of matching and comparing experimentally observed patterns to computationally generated ones. Machine learning is a promising tool for automating the matching process but often requires data-intensive architectures. Here, in this study, we use a CycleGAN to translate the domain of limited experimental data to a domain in which there is readily available simulated data. This domain shift allows data-intensive machine learning models that have only been trained on simulated XRD patterns to be used in the analysis of experiments.

Brozak, Samantha Jean [Sandia National Laboratorie↗
DOE OSTI2023

Domain-adversarial graph neural networks for Λ hyperon identification with CLAS12

Machine learning methods and in particular Graph Neural Networks (GNNs) have revolutionized many tasks within the high energy physics community. Particularly in the realm of jet tagging, GNNs and domain adaptation have been especially successful. However, applications with lower energy events have not received as much attention. Here, we report on the novel use of GNNs and a domain-adversarial training method to identify Λ hyperon events with the CLAS12 experiment at Jefferson Lab. The GNN method we have developed increases the purity of the Λ yield by a factor of 1.95 and by 1.82 using the domain-adversarial training. This work also provides a good benchmark for developing event tagging machine learning methods for the Λ and other channels at CLAS12 and other experiments, such as the planned Electron Ion Collider.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

An adaptive adversarial domain adaptation approach for corn yield prediction

Recently, statistical machine learning and deep learning methods have been widely explored for corn yield prediction. Though successful, machine learning models generated within a specific spatial domain often lose their validity when directly applied to new regions. To address this issue, we designed an unsupervised adaptive domain adversarial neural network (ADANN). Specifically, through domain adversarial training, the ADANN model reduced the impact of domain shift by projecting data from different domains into the same subspace. Also, the ADANN model was designed to be trained in an adaptive way, which guaranteed the model can learn the domain-invariant features and perform accurate yield prediction simultaneously. Informative variables including time-series vegetation indices and sequential weather observations were first collected from multiple data sources and aggregated to the county level. Then, we trained the ADANN model with the extracted features and corresponding reported county-level corn yield from the U.S. Department of Agriculture (USDA). Finally, the trained model was evaluated in four testing years 2016–2019. The U.S. corn belt was used as the study area and counties under study were grouped into two diverse ecological regions. Overall, the experimental results showed that the developed ADANN model had better performance than three other state-of-the-art machine learning models in both local experiments (train and test in the same region) and transfer experiments (train and test in different regions). As the first study using adversarial learning for crop yield prediction, this research demonstrates a novel solution for improving model transferability on crop yield prediction.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Spatiotemporal Super-Resolution with Generative Machine Learning for Creating Renewable Energy Resource Data Under Climate Change Scenarios

As we plan for a future with higher penetrations of renewables and increasing electrification, it becomes more important to understand how the electricity grid will operate under a variety of weather events. We must also consider that the weather our future grid will experience will be different and possibly more extreme than the historical weather that we have extensive data for. We can use data from global climate models (GCMs) to help understand how our climate may change over the next several decades, but there is often a significant gap between the low-resolution GCM data and the high-resolution weather data required to study power systems under specific weather events. Therefore, our objective in this work is to develop tools that can bridge this gap by using low-resolution GCM data to create realistic high-resolution weather datasets that can be used to study renewable energy generation and electricity demand. To accomplish this objective, we have developed a set of generative machine learning models that can rapidly downscale GCM daily average output data at an approximate grid resolution of 100km to hourly data at an approximate 4 km grid resolution. The models can be used to create high resolution data from nearly any GCM included in the Coupled Model Intercomparison Project (CMIP) Phase 5 or 6. Our methods include all datasets regularly used to study the integration of wind and solar power plants as well as changes in electricity demand due to heating and cooling loads. These models and datasets enable power systems modelers to study climate change-influenced weather events and their impact on the grid. We have downscaled and validated wind, solar, temperature, and humidity data with very promising results. The generative machine learning methods are computationally efficient and produce data that has similar statistical characteristics to current state-of-the-art historical datasets. We have trained initial generative models and produced an initial dataset collectively referred to as Sup3rCC: Super-Resolved Renewable Energy Resource Data with Climate Change Impacts. The data covers a (mostly) historical period from 2015-2025 and a future period from 2050-2059. We have also taken hypothetical high-electrification load data and scaled the heating and cooling loads with respect to the 2050-2059 high-resolution Sup3rCC meteorology. The results show how future levels of renewable energy generation and electrified load may be impacted by climate change, setting the stage for capacity expansion models to consider a dynamic climate through model years.

climate change↗
DOE OSTI2023

Wind Resource Data for Southeast Asia Using a Hybrid Numerical Weather Prediction with Machine Learning Super Resolution Approach

In this work we develop and present a machine learning based downscaling approach using generative adversarial networks (GANs). GANs learn to distinguish the relationships between low-resolution and high-resolution simulations and generate accurate high-resolution output from low-resolution input (Stengel, Glaws, Hettinger, & King, 2020). Low-resolution numerical weather prediction (NWP) simulations at 9-km spatial and 60-minute temporal resolution were executed over Southeast Asia to provide input to the GANs model. GANs for wind, temperature, and pressure were trained on coarsened WIND Toolkit data with a diverse sampling of terrain and meteorological conditions. After training, the NWP simulations over Southeast Asia were enhanced by 3x along each horizontal spatial dimension and 4x along the temporal dimension. This novel downscaling approach generated 15-year high-resolution wind, temperature, and pressure data from January 2007 through December 2021 at multiple hub heights over Southeast Asia at 3-km spatial and 15-minute temporal resolution with a 16x reduction in compute time over standard dynamical downscaling.

17 WIND ENERGY↗
DOE OSTI2025

Quantum adversarial learning for kernel methods

We show that hybrid quantum classifiers based on quantum kernel methods and support vector machines are vulnerable against adversarial attacks, namely small engineered perturbations of the input data can deceive the classifier into predicting the wrong result. Nonetheless, we also show that simple defense strategies based on data augmentation with a few crafted perturbations can make the classifier robust against new attacks. Our results find applications in security-critical learning problems and in mitigating the effect of some forms of quantum noise, since the attacker can also be understood as part of the surrounding environment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Stochastic representation and conditioning of process-based geological model by deep generative and recognition networks

Accurate and realistic geological modeling is the core of oil and gas development and production. In recent years, process-based methods are developed to produce highly realistic geological models by simulating the physical processes that reproduce the sedimentary events and develop the geometry. However, the complex dynamic processes are extremely expensive to simulate, making process-based models difficult to be conditioned to field data. In this work, we propose a comprehensive generative adversarial network framework as a machine-learning-assisted approach for mimicking the outputs of process-based geological models with fast generation. The main objective of our work is to obtain a continuous parametrization of the highly realistic process-based geological models which enables us to calibrate the models and condition the models to data. Numerical results are presented to illustrate the capability of our proposed methodology.

58 GEOSCIENCES↗
DOE OSTI2025

On the Abuse and Detection of Polyglot Files

A polyglot is a file that is valid in two or more formats. Polyglot files pose a problem for file-upload and generative AI web interfaces that rely on format identification to determine how to securely handle incoming files. In this work we found that existing file-format and embedded-file detection tools, even those developed specifically for polyglot files, fail to reliably detect polyglot files used in the wild. To address this issue, we studied the use of polyglot files by malicious actors in the wild, finding 30 polyglot samples and 15 attack chains that leveraged polyglot files. Using knowledge from our survey of polyglot usage in the wild---the first of its kind---we created a novel data set based on adversary techniques. We then trained a machine learning detection solution, PolyConv, using this data set. PolyConv achieves a precision-recall area-under-curve score of 0.999 with an F1 score of 99.20% for polyglot detection and 99.47% for file-format identification, significantly outperforming all other tools tested. We developed a content disarmament and reconstruction tool, ImSan, that successfully sanitized 100% of the tested image-based polyglots, which were the most common type found via the survey. Our work provides concrete tools and suggestions to enable defenders to better defend themselves against polyglot files, as well as directions for future work to create more robust file specifications and methods of disarmament.

Oesch, T [ORNL] (ORCID:0000000269091022)↗
DOE OSTI2022

High-precision inversion of dynamic radiography using hydrodynamic features

While radiography is routinely used to probe complex, evolving density fields in research areas ranging from materials science to shock physics to inertial confinement fusion and other national security applications, complications resulting from noise, scatter, complex beam dynamics, etc. prevent current methods of reconstructing density from being accurate enough to identify the underlying physics with sufficient confidence. In this work, we show that using only features that are robustly identifiable in radiographs and combining them with the underlying hydrodynamic equations of motion using a machine learning approach of a conditional generative adversarial network (cGAN) provides a new and effective approach to determine density fields from a dynamic sequence of radiographs. In particular, we demonstrate the ability of this method to outperform a traditional, direct radiograph to density reconstruction in the presence of scatter, even when relatively small amounts of scatter are present. Our experiments on synthetic data show that the approach can produce high quality, robust reconstructions. We also show that the distance (in feature space) between a testing radiograph and the training set can serve as a diagnostic of the accuracy of the reconstruction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Probing for Artifacts: Detecting Imagenet Model Evasions

While deep learning models have made incredible progress across a variety of machine learning tasks, they remain vulnerable to adversarial examples crafted to fool otherwise trustworthy models. In this work we approach this problem through the lens of a detection framework. We propose a classification network that uses the hidden layer activations of a trained model as inputs to detect adversarial artifacts in an input. We train this classification network simultaneously against multiple adversarial algorithms to create a more robust detector and show higher detection rates than several alternatives. The novelty of our approach is in the scale and scope of probing Imagenet models for adversarial artifacts. In addition, we propose an improvement to feature squeezing, another common adversarial example detection method.

Rounds, Jeremiah↗
DOE OSTI2022

Entangling Quantum Generative Adversarial Networks

Generative adversarial networks (GANs) are one of the most widely adopted machine learning methods for data generation. In this work, we propose a new type of architecture for quantum generative adversarial networks (an entangling quantum GAN, EQ-GAN) that overcomes limitations of previously proposed quantum GANs. Leveraging the entangling power of quantum circuits, the EQ-GAN converges to the Nash equilibrium by performing entangling operations between both the generator output and true quantum data. In the first multiqubit experimental demonstration of a fully quantum GAN with a provably optimal Nash equilibrium, we use the EQ-GAN on a Google Sycamore superconducting quantum processor to mitigate uncharacterized errors, and we numerically confirm successful error mitigation with simulations up to 18 qubits. Finally, we present an application of the EQ-GAN to prepare an approximate quantum random access memory and for the training of quantum neural networks via variational datasets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗