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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

INSURE: An Information Theory iNspired diSentanglement and pURification modEl for Domain Generalization

Domain Generalization (DG) aims to learn a generalizable model on the unseen target domain by only training on the multiple observed source domains. Although a variety of DG methods have focused on extracting domain-invariant features, the domain-specific class-relevant features have attracted attention and been argued to benefit generalization to the unseen target domain. To take into account the class-relevant domain-specific information, in this paper we propose an Information theory iNspired diSentanglement and pURification modEl (INSURE) to explicitly disentangle the latent features to obtain sufficient and compact (necessary) class-relevant feature for generalization to the unseen domain. Specifically, we first propose an information theory inspired loss function to ensure the disentangled class-relevant features contain sufficient class label information and the other disentangled auxiliary feature has sufficient domain information. Additionally, we further propose a paired purification loss function to let the auxiliary feature discard all the class-relevant information and thus the class-relevant feature will contain sufficient and compact (necessary) class-relevant information. Moreover, instead of using multiple encoders, we propose to use a learnable binary mask as our disentangler to make the disentanglement more efficient and make the disentangled features complementary to each other. We conduct extensive experiments on five widely used DG benchmark datasets including PACS, VLCS, OfficeHome, TerraIncognita, and DomainNet. The proposed INSURE achieves state-of-the-art performance. We also empirically show that domain-specific class-relevant features are beneficial for domain generalization. The code is available at https://github.com/yuxi120407/INSURE .

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Exploring Gradient-Based Multi-directional Controls in GANs

Generative Adversarial Networks (GANs) have been widely applied in modeling diverse image distributions. However, despite its impressive applications, the structure of the latent space in GANs largely remains as a black-box, leaving its controllable generation an open problem, especially when spurious correlations between different semantic attributes exist in the image distributions. To address this problem, previous methods typically learn linear directions or individual channels that control semantic attributes in the image space. However, they often suffer from imperfect disentanglement, or are unable to obtain multi-directional controls. Furthermore, in this work, in light of the above challenges, we propose a novel approach that discovers nonlinear controls, which enables multi-directional manipulation as well as effective disentanglement, based on gradient information in the learned GAN latent space. More specifically, we first learn interpolation directions by following the gradients from classification networks trained separately on the attributes, and then navigate the latent space by exclusively controlling channels activated for the target attribute in the learned directions. Empirically, with small training data, our approach is able to gain fine-grained controls over a diverse set of bi-directional and multi-directional attributes, and we showcase its ability to achieve disentanglement significantly better than state-of-the-art methods both qualitatively and quantitatively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Si/SiGe QuBus for single electron information-processing devices with memory and micron-scale connectivity function

The connectivity within single carrier information-processing devices requires transport and storage of single charge quanta. Single electrons have been adiabatically transported while confined to a moving quantum dot in short, all-electrical Si/SiGe shuttle device, called quantum bus (QuBus). Here we show a QuBus spanning a length of 10 μm and operated by only six simply-tunable voltage pulses. We introduce a characterization method, called shuttle-tomography, to benchmark the potential imperfections and local shuttle-fidelity of the QuBus. The fidelity of the single-electron shuttle across the full device and back (a total distance of 19 μm) is (99.7 ± 0.3) %. Using the QuBus, we position and detect up to 34 electrons and initialize a register of 34 quantum dots with arbitrarily chosen patterns of zero and single-electrons. The simple operation signals, compatibility with industry fabrication and low spin-environment-interaction in 28 Si/SiGe, promises long-range spin-conserving transport of spin qubits for quantum connectivity in quantum computing architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Quantum Computing for Energy-Related Applications

Growing interest in quantum computing and simulations have created opportunities for its deployment to improve processes pertaining to energy production, distribution, and consumption. While quantum computing is considered as a paradigm shift in our basic understanding of physical computation, effective implementation of quantum computing in energy applications also depends on progress and development in the dimensions of both quantum computing hardware and quantum computing algorithms. To fully address the status and future challenges of quantum information science (QIS) applied within the energy sector, in this presentation, we firstly summarize recent advancements on the applications of quantum computing to energy infrastructure and materials, complex energy system processes, advanced manufacturing, and energy system security. Then, we will demonstrate the results of quantum computing both on a simulator and a quantum device accessing from OLCF. Our first example is to use the variational quantum eigensolver (VQE) with a unitary coupled cluster with singles and doubles (UCCSD) ansatz to simulate a series of LixHyq molecules (q=-1, 0, +1). The obtained results showed that the quantum computing VQE-UCCSD is comparable to classical CCSD for small systems like LiH with respect to full configuration interaction (FCI). Targeting on CO2 capture application, our second example is to use VQE to quantify molecular vibrational energies and reaction pathways between CO2 and a simplified amine-based solvent model—NH3 to form H2NCOOH. This research showcases quantum computing applications in the study of CO2 capture reactions.

Duan, Yuhua↗
DOE OSTI2024

Cyber-Informed Engineering Workbook: ADMS

This workbook presents a hypothetical project designed to facilitate discussion and the practical application of cyber-informed engineering principles.

42 ENGINEERING↗
DOE OSTI2023

Quantum machine learning with differential privacy

Abstract Quantum machine learning (QML) can complement the growing trend of using learned models for a myriad of classification tasks, from image recognition to natural speech processing. There exists the potential for a quantum advantage due to the intractability of quantum operations on a classical computer. Many datasets used in machine learning are crowd sourced or contain some private information, but to the best of our knowledge, no current QML models are equipped with privacy-preserving features. This raises concerns as it is paramount that models do not expose sensitive information. Thus, privacy-preserving algorithms need to be implemented with QML. One solution is to make the machine learning algorithm differentially private, meaning the effect of a single data point on the training dataset is minimized. Differentially private machine learning models have been investigated, but differential privacy has not been thoroughly studied in the context of QML. In this study, we develop a hybrid quantum-classical model that is trained to preserve privacy using differentially private optimization algorithm. This marks the first proof-of-principle demonstration of privacy-preserving QML. The experiments demonstrate that differentially private QML can protect user-sensitive information without signficiantly diminishing model accuracy. Although the quantum model is simulated and tested on a classical computer, it demonstrates potential to be efficiently implemented on near-term quantum devices [noisy intermediate-scale quantum (NISQ)]. The approach’s success is illustrated via the classification of spatially classed two-dimensional datasets and a binary MNIST classification. This implementation of privacy-preserving QML will ensure confidentiality and accurate learning on NISQ technology.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis, Crystallography, and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase Catalysis

A complete understanding of enzyme mechanisms requires atomistic details of chemical reactions. Quantum-based molecular dynamics simulations (QMD) are a potential source of this information, but trade-offs between accuracy and computational cost have limited their use. We previously developed extended Lagrangian Born–Oppenheimer molecular dynamics (XL-BOMD) methods that leverage a negligible compromise in accuracy to substantially decrease the cost of QMD simulations. Here, we develop a reactive QMD approach using the latest XL-BOMD formulation, which enables efficient simulations of highly reactive systems, and use it to investigate mechanisms of intermediate formation in isocyanide hydratase (ICH) catalysis. In QMD simulations, molecular analogs of ICH active site residues reacted with para-nitrophenyl isocyanide, forming a thioimidate. Analysis of simulated atomic configurational and charge dynamics revealed a pathway where protonation of the isocyanide carbon occurs prior to thioimidate formation and suggested a possible role of Asp17 as a proton donor in the early phase of ICH catalysis. To test whether the pathway seen using the reactive QMD approach might be relevant to ICH catalysis, we performed X-ray crystallography and pre-steady-state enzyme kinetics studies of wild-type and D17N mutant ICH. Both the structure and kinetics are sensitive to the D17N mutation in a manner that is consistent with the order of the reaction steps seen in the simulations. Mobile protons play essential roles in many enzymes, yet they are difficult to observe experimentally, making the ordering of proton-dependent steps ambiguous in many enzyme mechanisms. The ability to directly simulate model reactions for the design of experiments that provide information about enzyme mechanisms involving mobile protons demonstrates the significance of our reactive QMD approach and motivates further biological applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

2019 Budget Request for the DOE Computational Science Graduate Fellowship (CSGF) Grant

The Department of Energy Computational Science Graduate Fellowship (DOE CSGF) is necessary to meet the continual challenging national workforce needs that arise as computational science and engineering problems continue to grow in scope and complexity. Computational science and engineering (CSE) is a multidisciplinary approach that uses scientific computing to solve practical problems methods and to supply technical tools across the scientific discovery spectrum. In particular, the DOE CSGF emphasizes high-performance computing (HPC) that enables CSE that advances science and engineering in directions important to the DOE and the economy in general. Over the past half-century, HPC has been an essential tool for DOE’s success. During this period, important missions, such as nuclear stockpile stewardship, have turned to HPC as an essential technology. Entire science disciplines, such as biology and cosmology, have been transformed through the augmentation of scientific observation via HPC. At government laboratories and in industry, DOE CSGF alumni are helping push traditional HPC boundaries while contributing to discoveries in high-energy physics, renewable energy, fusion-reactor design, additive manufacturing, nanomaterials for next-generation batteries and transistors, and turbine and advanced nuclear reactor modeling. In addition, HPC is used to address national health needs that will eventually point to cures both by helping cancer researchers manage and analyze huge troves of data, by simulating biological mechanisms, and by accelerating drug development — including continuing to rise to the challenge of pandemic-related research. A 2023 report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR office, “Can the United States Maintain Its Leadership in High-Performance Computing?” says of the Program, “The CSGF program provides a barometer for disciplines that will be of interest to future DOE computing.” An explosion in scientific and technological data has driven the need for increasingly sophisticated HPC to transform those data into scientific understanding. With access to more and more data and the proliferation of HPC, Machine Learning and Artificial Intelligence are experiencing a renaissance, complementing the now well-established use of computational simulation. Indeed, in its September 2020 subcommittee report on “AI/ML, Data Intensive Science and High-Performance Computing”, the DOE Advanced Scientific Computing Advisory Committee (ASCAC) explicitly called for a fellowship program to train computational and data scientists to tackle exascale and data-intensive computing challenges. This collaboration of empirical and theory-based modeling will increasingly inform federal policymakers whose decisions affect American society and future generations, and it requires highly skilled and intellectually agile computational scientists who can support the fast-moving DOE National Laboratory research environment. In fact, the DOE CSGF program has explicitly and consistently addressed this need.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Machine-Learning of Nonlocal Kernels for Anomalous Subsurface Transport from Breakthrough Curves

Anomalous behavior is ubiquitous in subsurface solute transport due to the presence of high degrees of heterogeneity at different scales in the media. Although fractional models have been extensively used to describe the anomalous transport in various subsurface applications, their application is hindered by computational challenges. Simpler nonlocal models characterized by integrable kernels and finite interaction length represent a computationally feasible alternative to fractional models; yet, the informed choice of their kernel functions still remains an open problem. We propose a general data-driven framework for the discovery of optimal kernels on the basis of very small and sparse data sets in the context of anomalous subsurface transport. Using spatially sparse breakthrough curves recovered from fine-scale particle-density simulations, we learn the best coarse-scale nonlocal model using a nonlocal operator regression technique. Predictions of the breakthrough curves obtained using the optimal nonlocal model show good agreement with fine-scale simulation results even at locations and time intervals different from the ones used to train the kernel, confirming the excellent generalization properties of the proposed algorithm. A comparison with trained classical models and with black-box deep neural networks confirms the superiority of the predictive capability of the proposed model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Cyber-Informed Engineering Power Generation Guide [Slides]

The CIE for Power Generation: Insights and Case Studies guide is being developed to assist engineers at utilities, asset owner-operators developers, and cybersecurity teams to build in robustness and cyber resiliency into their designs using cyber-informed engineering practices. This guide will break out these topics including use cases by chapters for areas such as Nuclear, IBRs, Geothermal, natural gas, etc.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Experimental demonstration of continuous quantum error correction

The storage and processing of quantum information are susceptible to external noise, resulting in computational errors. A powerful method to suppress these effects is quantum error correction. Typically, quantum error correction is executed in discrete rounds, using entangling gates and projective measurement on ancillary qubits to complete each round of error correction. Here we use direct parity measurements to implement a continuous quantum bit-flip correction code in a resource-efficient manner, eliminating entangling gates, ancillary qubits, and their associated errors. An FPGA controller actively corrects errors as they are detected, achieving an average bit-flip detection efficiency of up to 91%. Furthermore, the protocol increases the relaxation time of the protected logical qubit by a factor of 2.7 over the relaxation times of the bare comprising qubits. Our results showcase resource-efficient stabilizer measurements in a multi-qubit architecture and demonstrate how continuous error correction codes can address challenges in realizing a fault-tolerant system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Reactor System Facility Modification to Detect Compromised Human Machine Interfaces

This study focuses on a multi-layered Industrial Control System (ICS)/Operational Technology (OT) security architecture to aid in the discovery and mitigation of compromised Human Machine Interface (HMI)/Instrumentation & Control (I&C) based systems for modifying a prototypical reactor condition test facility called the Flowing Autoclave System (FAS) at Idaho National Laboratory (INL). This is achieved through a three-layered combination of network security solutions, hash-based algorithms, and blockchain technologies. Hash algorithms are mathematical functions used to generate a predetermined set of fixed-length values. They are widely used in computer security to verify the integrity of system information and data, both on a local network and the wider internet. Even small amounts of unauthorized system modification will cause the hash algorithm to output a set of characters that deviate significantly from its original value. Assisting secure hash functions, blockchain technology is a secure and distributed technology used to provide an immutable set of records replicated on all devices within a decentralized network. Blockchain offers a cost-effective solution to detect system compromise by providing a traceable breadcrumb trail of all network activity and data modification happening on a system. If both are used in conjunction with network monitoring tools, the integration of this three-pronged approach can become an asset in detecting suspected system compromises before any real damage can occur.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Quantum Key Distribution Applicability to Smart Grid Cybersecurity Systems

To meet the increasing demand for electricity and to have a more reliable and resilient electric grid against conventional and extreme events, grid modernization is more crucial now than ever before. This will require the development and deployment of devices that provide advanced communication capabilities. The overall efficiency, reliability, and resilience of the smart grid will be inextricably linked to the exchange of information between these devices. Unfortunately, the increased information flow will increase the potential attack surface and introduce new vulnerabilities. While a smarter grid will depend critically on information flow, these benefits will be accrued only if that information can be protected. Nowadays, information is secured in smart grids primarily through cryptography. However, with the increasing number of sophisticated attacks as well as the increasing computational power, the security of the “classical” cryptographic algorithms is threatened. Quantum information science offers solutions to this problem, specifically quantum key distribution (QKD), which provides a means for the generation and secure distribution of symmetric cryptographic keys. The security of QKD stems ultimately from the very nature of quantum physics. In this paper, we investigate the applicability of QKD to the various smart grid sectors and specific use cases. We have identified 18 smart grid use cases of interest for QKD suitability together with 7 QKD factors used for the assessment of the various use cases. For each use case, the impact to security of the loss of confidentiality, integrity, and/or availability is specified. In addition, the suitability of QKD is assessed for each use case with respect to multiple factors.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Multitiered computational methodology for extracting three-dimensional rotational diffusion coefficients from x-ray photon correlation spectroscopy data without structural information

X-ray photon correlation spectroscopy (XPCS) is a powerful technique for analyzing particle systems by investigating their dynamics in suspensions across a broad range of temporal and spatial scales. This is done by illuminating samples with coherent x-ray beams and calculating the correlation function of the obtained x-ray scattering images. XPCS is uniquely suited for studying Brownian dynamics, consisting of translational and rotational diffusion. While traditional XPCS image analysis techniques can extract translational diffusion components, they are unable to estimate rotational diffusion coefficients. Here, we introduce a methodology that combines the angular-temporal cross-correlation analysis and a algorithmic framework called Multi-Tiered Estimation for Correlation Spectroscopy in 3D for estimating three-dimensional rotational diffusion coefficients from XPCS images of three-dimensional particle systems. We demonstrate our methodology for extracting rotational diffusion coefficients from XPCS data by applying it to simulated noisy x-ray images of systems of crossing nanotubes and proteins that evolve under translational and rotational Brownian motion for different diffusion rates. Furthermore, our results show that our approach determines rotational diffusion coefficients within a few percent error.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Group-Invariant Quantum Machine Learning

Quantum machine learning (QML) models are aimed at learning from data encoded in quantum states. Recently, it has been shown that models with little to no inductive biases (i.e., with no assumptions about the problem embedded in the model) are likely to have trainability and generalization issues, especially for large problem sizes. As such, it is fundamental to develop schemes that encode as much information as available about the problem at hand. In this work we present a simple, yet powerful, framework where the underlying invariances in the data are used to build QML models that, by construction, respect those symmetries. These so-called group-invariant models produce outputs that remain invariant under the action of any element of the symmetry group $\mathfrak{G}$ associated with the dataset. We present theoretical results underpinning the design of $\mathfrak{G}$-invariant models, and exemplify their application through several paradigmatic QML classification tasks, including cases when $\mathfrak{G}$ is a continuous Lie group and also when it is a discrete symmetry group. Notably, our framework allows us to recover, in an elegant way, several well-known algorithms for the literature, as well as to discover new ones. Taken together, we expect that our results will help pave the way towards a more geometric and group-theoretic approach to QML model design.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Application of Point Precipitation Frequency Estimates to Watersheds

This report documents work sponsored by the U.S. Nuclear Regulatory Commission (NRC) at the Oak Ridge National Laboratory (ORNL) as part of the RES project, “Application of Point Precipitation Frequency Estimates to Watersheds.” This project was implemented as part of the Probabilistic Flood Hazard Assessment (PFHA) Research Program. The objective of the PFHA Research Program is to develop tools and guidance on the use of PFHA methods to risk-inform NRC’s licensing of new facilities as well as licensing and oversight of currently operating facilities as they relate to flooding hazards. Many nuclear power plants (NPPs) are located on or near rivers so riverine flooding hazards need to be considered in their design and operation. Probabilistic riverine flood models are important tools for realistic assessment of flooding risks. However, these models require areal estimates of the depth, duration, and frequency of rainfall distributed over the watershed, which are not often available. Point precipitation frequency estimates are more widely available. For example, the National Oceanic and Atmospheric Administration (NOAA) has published NOAA Atlas 14, which provides point precipitation frequency estimates for 5-minute through 60-day durations at average recurrence intervals of 1-year through 1,000-year. The research documented in this report addresses areal reduction factors (ARFs), which can be used to convert the widely available point precipitation frequency estimates, to estimates of areal precipitation frequency over a watershed. The most widely used ARF source is Technical Paper 29 (TP-29) published by the then U.S. Weather Bureau in 1958. However, both the methods and the underlying precipitation data used to produce TP-29 are seriously out of date. For example, due to the small gauge network available at the time of TP-29’s compilation, ARF estimates developed are only for watersheds smaller than about 400 square miles. Due to the relatively short record lengths of precipitation data available, frequency considerations could not be accurately determined. Other factors such as regional climate and seasonality were not addressed. Several newer methods have been published since TP-29 was developed and both the type and quantity of precipitation data have increased significantly, along with computational resources and analytical tools such as geographic information systems. This report reviewed and assessed the available precipitation products and methods for conducting ARF analysis. The work applied up-to-date precipitation data products and analysis methods with a novel watershed-based approach to investigate how ARF estimates vary across different methods, data sources, geographical locations, return periods, and seasons. The overall findings reported here regarding basic ARF trends are in line with other recent studies showing that ARFs decrease with increasing area, increase with increasing duration, and decrease with increasing return period. This study found significant differences among the available ARF methods. This work also found a strong geographical variability across different US hydrologic regions, suggesting that the ARF are specific to regional climate patterns and geographical characteristics and should not be applied arbitrarily to other locations. The results also reveal the importance of data record length, especially for high return level ARFs. The work reported in NUREG/CR-7271 will assist NRC staff in assessing different classes of ARF methods in conjunction with available rainfall data sets. It will also support the development of guidance for application of point precipitation data in PFHAs. It should be noted that the ARF values presented in this report for any location or region were developed for the purposes of comparing methods and investigating the factors that influence ARFs. They should not be considered official and should not be used in leu of a site-specific analysis.

54 ENVIRONMENTAL SCIENCES↗