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At least 1,495 records · Page 83

Quantum Neural Networks: Issues, Training, and Applications

Our work in the field aims at explaining the limitations and expressive power of Quantum Machine Learning models, as well as finding feasible training algorithms that could be implemented in near-term Quantum Computers. The promise of Quantum Machine Learning is that by incorporating quantum effects, such as entanglement, into machine learning models researchers can improve model performance and understand more complex datasets. This pledge is particularly pronounced in the design of Quantum neural networks (QNNs), a promising framework for creating quantum algorithms, that promise to outperform classical models by combining the speedups of quantum computation with the widespread successes of deep learning. We show that applying this approach alone to quantum deep learning is problematic given that an excess of entanglement between the hidden and visible layers can destroy the predictive power of our QNN models. We address the barren plateau problem by suggesting the use of a generative, unbounded, nonlinear loss function with simple gradients. The loss function quantifies how much the quantum states generated by the QNNs differ from the data and the goal during training is to minimize it. Finally, we showcase how to use generative training to construct a "classical-quantum" neural network to accurately interpolate between the ground states of a Molecular Hamiltonian, a central question in Quantum Chemistry.

97 MATHEMATICS AND COMPUTING↗

Explaining System-Level Prognostics with Established Machine Learning Methods

System-level prognostics is crucial for ensuring reliability and enabling predictive maintenance in complex systems with interconnected components. This study presents a framework that integrates data-driven methods to predict the remaining useful life (RUL) of a subsystem under multiple and concurrent faults within a nuclear power plant system with explainable artificial intelligence (XAI). A nuclear power plant (NPP) operation was simulated to model the degradation behavior of NPP components, and four machine learning models—Gradient Boosting Regressor (GBR), Support Vector Regressor (SVR), Fully Connected Neural Network (FCNN), and Long Short-Term Memory (LSTM)—were evaluated for prognostics with a novel system RUL parameter. The LSTM model demonstrated potential superior repeatability, while SHAP (SHapley Additive exPlanations) for explainability provided consistent and trustworthy global explanations. In contrast, LIME (Local Interpretable Model-agnostic Explanations) offered localized interpretability but showed reduced stability for sequential data. Key findings include the interplay between component-level degradation and system-wide performance, with LSTM effectively capturing these dynamics through sequence-level predictions. The XAI techniques enhanced transparency by identifying critical features influencing model predictions and aligning with domain knowledge. Furthermore, this framework has significant implications for improving trust and understanding in predictive maintenance, particularly in safety-critical industries like nuclear energy.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery

We developed Distilled Graph Attention Policy Networks (DGAPNs), a curiosity-driven reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain. Here, the framework is examined on the task of generating molecules that are designed to bind, noncovalently, to functional sites of SARS-CoV-2 proteins. We present a spatial Graph Attention Network (sGAT) that leverages self-attention over both node and edge attributes as well as encoding spatial structure -- this capability is of considerable interest in areas such as molecular and synthetic biology and drug discovery. An attentional policy network is then introduced to learn decision rules for a dynamic, fragment-based chemical environment, and state-of-the-art policy gradient techniques are employed to train the network with enhanced stability. Exploration is efficiently encouraged by incorporating innovation reward bonuses learned and proposed by random network distillation. In experiments, our framework achieved outstanding results compared to state-of-the-art algorithms, while increasing the diversity of proposed molecules and reducing the complexity of paths to chemical synthesis.

Wu, Yulun↗

An Efficient, Scalable IO Framework for Sparse Data: larcv3

Neutrino physics is one of the fundamental areas of research into the origins and properties of the Universe. Many experimental neutrino projects use sophisticated detectors to observe properties of these particles, and have turned to deep learning and artificial intelligence techniques to analyze their data. From this, we have developed \texttt{larcv}, a \texttt{C++} and \texttt{Python} based framework for efficient IO of sparse data with particle physics applications in mind. We describe in this paper the \texttt{larcv} framework and some benchmark IO performance tests. \texttt{larcv} is designed to enable fast and efficient IO of ragged and irregular data, at scale on modern HPC systems, and is compatible with the most popular open source data analysis tools in the Python ecosystem.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

U-net architected deep material network training with microstructure local field information

The Deep Material Network (DMN) has recently emerged as a powerful reduced-order modeling framework for simulating the mechanical response of heterogeneous materials such as composites. Unlike most data-driven approaches that directly learn a material’s response under prescribed loading, the DMN acts as a homogenization operator, learning the kinematic constraints and mechanical interactions of the underlying microstructure. However, traditional DMN training relies exclusively on homogenized effective properties derived from Direct Numerical Simulations (DNS), discarding the rich local field data that govern microstructural interactions. In this work, we extend the DMN framework to incorporate such local field information into the offline training process. Utilizing a U-Net architecture, we augment the DMN training objective to include the first and second statistical moments of the local stress fields obtained from linear DNS. This ensures that the learned network topology not only fits the effective stiffness but also accurately reflects the internal local stress and strain partitioning of the microstructure. The results confirm that supervising the localization process during training yields a superior surrogate model, reducing local prediction errors by an order of magnitude and significantly improving generalization to unseen nonlinear constitutive behaviors compared to traditional DMNs.

36 MATERIALS SCIENCE↗

Differentiable, Learnable, Regionalized Process-Based Models With Multiphysical Outputs can Approach State-Of-The-Art Hydrologic Prediction Accuracy

Predictions of hydrologic variables across the entire water cycle have significant value for water resources management as well as downstream applications such as ecosystem and water quality modeling. Recently, purely data-driven deep learning models like long short-term memory (LSTM) showed seemingly insurmountable performance in modeling rainfall runoff and other geoscientific variables, yet they cannot predict untrained physical variables and remain challenging to interpret. Here, we show that differentiable, learnable, process-based models (called δ models here) can approach the performance level of LSTM for the intensively observed variable (streamflow) with regionalized parameterization. We use a simple hydrologic model HBV as the backbone and use embedded neural networks, which can only be trained in a differentiable programming framework, to parameterize, enhance, or replace the process-based model's modules. Without using an ensemble or post-processor, δ models can obtain a median Nash-Sutcliffe efficiency of 0.732 for 671 basins across the USA for the Daymet forcing data set, compared to 0.748 from a state-of-the-art LSTM model with the same setup. For another forcing data set, the difference is even smaller: 0.715 versus 0.722. Meanwhile, the resulting learnable process-based models can output a full set of untrained variables, for example, soil and groundwater storage, snowpack, evapotranspiration, and baseflow, and can later be constrained by their observations. Both simulated evapotranspiration and fraction of discharge from baseflow agreed decently with alternative estimates. The general framework can work with models with various process complexity and opens up the path for learning physics from big data.

54 ENVIRONMENTAL SCIENCES↗

Building a Prospective LCA Framework to Analyze Emerging Technologies in a Dynamic System Context

NREL's Lifecycle Analysis Integration into Opensource Numerical models (LiAISON) framework computes temporally explicit life cycle impacts and resource uses for specific technologies (foreground) in a dynamic system context (background). LiAISON computes results for a series of environmental mid-points enabling an analysis of prospective tradeoffs of emerging technologies toward 2100. This prospective feature is of critical importance when analyzing present-day emerging technologies whose large-scale impacts during deployment phases will occur in different, future system contexts. LiAISON systematically accounts for dynamic system changes by applying an integrated background of the future energy-economy-land-climate system, generated by exogenous integrated assessment models (IAMs). Using IAM scenarios, LiAISON generates a time-series of life cycle inventory (LCI) databases, which are then used to calculate the impacts per functional unit per time step. This expands current practice of using static, future system assumptions, e.g., a specific grid-mix each year. Further, IAM scenarios are provided in a standardized format of shared-socioeconomic pathways (SSP) and representative concentration pathways (RCP) combinations. These are coherent, regularly, published, and peer-reviewed scenario combinations that establish a reproducible and standardized societal and climate mitigation futures context. They are comparable across IAMs and expand the system boundary of the traditional LCA by including dimensions such as societal and behavioral changes. We apply the framework to assess two emerging Power-to-Hydrogen processes, high temperature electrolysis using solid oxide fuel cell (HT-SOE) and polymer electrolyte membrane electrolysis (PEME). We compare the technologies to a baseline Hydrogen production process via steam methane reforming. Despite the decarbonized electricity systems' beneficial effects on the PtH2 processes' carbon intensities, we find environmental tradeoffs, which require technology improvements via learning-by-doing to be alleviated. Future work via ongoing collaborations will focus on linking the framework to other energy-economy-land-climate models and open-source life cycle inventory databases.

ENERGY PLANNING, POLICY, AND ECONOMY↗

Panoramic Mapping of Phonon Transport from Ultrafast Electron Diffraction and Scientific Machine Learning

Abstract One central challenge in understanding phonon thermal transport is a lack of experimental tools to investigate frequency‐resolved phonon transport. Although recent advances in computation lead to frequency‐resolved information, it is hindered by unknown defects in bulk regions and at interfaces. Here, a framework that can uncover microscopic phonon transport information in heterostructures is presented, integrating state‐of‐the‐art ultrafast electron diffraction (UED) with advanced scientific machine learning (SciML). Taking advantage of the dual temporal and reciprocal‐space resolution in UED, and the ability of SciML to solve inverse problems involving coupled Boltzmann transport equations, the frequency‐dependent interfacial transmittance and frequency‐dependent relaxation times of the heterostructure from the diffraction patterns are reliably recovered. The framework is applied to experimental Au/Si UED data, and a transport pattern beyond the diffuse mismatch model is revealed, which further enables a direct reconstruction of real‐space, real‐time, frequency‐resolved phonon dynamics across the interface. The work provides a new pathway to probe interfacial phonon transport mechanisms with unprecedented details.

36 MATERIALS SCIENCE↗

Secure Data Logging and Processing with Blockchain and Machine Learning (Final Report)

Secure Data Logging and Processing with Blockchain and Machine Learning (ML) research is focused on the development of a platform to securely log and process sensor data in fossil power plants. The platform integrates two emerging technologies, blockchain and ML, and incorporates several innovative mechanisms to ensure the integrity, reliability, and resiliency of power systems. The goal is to protect the power plant from various cyberattacks such as false data injection and denial of service attacks using these technologies. The research goal was enabled by the following Research Project Objectives: 1) Secure authentication and identity verification of sensor nodes, actuators, and other equipment within a network. 2) Development of mechanisms that ensure only data sent by legitimate sensors are accepted and stored in the data repository. 3) Development of data aggregation methodologies using ML / Deep Learning (DL) algorithms to minimize noise / faulty data. 4) Implementation of the blockchain technologies to provide data security using secured IOTA framework & nodes.

20 FOSSIL-FUELED POWER PLANTS↗

HDSense: An efficient method for ranking observable sensitivity

Identifying which observables most effectively constrain model parameters can be computationally prohibitive when considering full likelihoods of many correlated observables. This is especially important for, e.g., hadronization models, where high precision is required to interpret the results of collider experiments. We introduce the High-Dimensional Sensitivity (HDSense) score, a computationally efficient metric for ranking observable sets using only one-dimensional histograms. Derived by profiling over unknown correlations in the Fisher information framework, the score balances total information content against redundancy between observables. We apply HDSense to rank a set observables in terms of their constraining power with respect to five parameters of the Lund string model of hadronization implemented in Pythia using simulated leptonic collider events at the $Z$ pole. Validation against machine-learning--based full-likelihood approximations demonstrates that HDSense successfully identifies near-optimal observable subsets. The framework naturally handles data from multiple experiments with different acceptances and incorporates detector effects. While demonstrated on hadronization models, the methodology applies broadly to generic parameter estimation problems where correlations are unknown or difficult to model.

Assi, Benoît [Cincinnati U.] (ORCID:00000003092433↗

YOU-ONLY-LOOK-ONCE (YOLO) FOR RADIO FREQUENCY SIGNAL CLASSIFICATION

We propose a method that uses deep learning (DL) to identify and frame various signals that are present in an environment. This DL framework is based on the You Only Look Once (YOLO) object detection pipeline Our work demonstrates a specific application of high performance computing and computer vision to the field of telecommunications.

97 MATHEMATICS AND COMPUTING↗

FAIR principles for AI models with a practical application for accelerated high energy diffraction microscopy

Abstract A concise and measurable set of FAIR (Findable, Accessible, Interoperable and Reusable) principles for scientific data is transforming the state-of-practice for data management and stewardship, supporting and enabling discovery and innovation. Learning from this initiative, and acknowledging the impact of artificial intelligence (AI) in the practice of science and engineering, we introduce a set of practical, concise, and measurable FAIR principles for AI models. We showcase how to create and share FAIR data and AI models within a unified computational framework combining the following elements: the Advanced Photon Source at Argonne National Laboratory, the Materials Data Facility, the Data and Learning Hub for Science, and funcX, and the Argonne Leadership Computing Facility (ALCF), in particular the ThetaGPU supercomputer and the SambaNova DataScale ® system at the ALCF AI Testbed. We describe how this domain-agnostic computational framework may be harnessed to enable autonomous AI-driven discovery.

47 OTHER INSTRUMENTATION↗

Identifying tacit strategies in aircraft maneuvers

Two machine-learning methods are presently used to characterize the avoidance strategies used by skilled pilots in simulated aircraft encounters, and a general framework for the characterization of the strategic components of skilled behavior via qualitative representation of situations and responses is presented. Descriptions of pilot maneuvers that were 'conceptually equivalent' were ascertained by a concept-learning algorithm in conjunction with a classifier system that employed a generic algorithm; satisficing and 'buggy' strategies were thereby revealed.

Lewis, Charles M.↗

FRESCO: A Framework for Spacecraft Systems Autonomy

Achieving the science exploration and defense goals of the following decades will require flight systems capable of operations with limited operator contact, system mode changes and retasking based on sensor data, and complex robotic operations. To support these capabilities, increasingly autonomous flight systems are required that can perform dedicated mission functions, e.g. payload targeting and communications, and system-level functions, e.g. planning and goal monitoring. Architecting an autonomous system requires a well-reasoned, self-consistent framework to avoid \textit{ad hoc} design choices that will introduce complexity and risk. The Framework for Robust Execution and Scheduling of Commands On-Board, FRESCO, is the result of lessons learned in developing a software architecture to enable autonomous solar system exploration. FRESCO generalizes this work to offer a modular, software-agnostic approach to developing verifiable architecture for autonomous space systems. FRESCO specifies guiding principles, functions, interfaces, and interactions from which mission-specific autonomous control architectures can be derived. FRESCO is a principled framework relying on explicit, state-based goal definitions, centralized management of state knowledge, clearly separated control boundaries, and hierarchical reasoning. Using components from FRESCO reference architecture, an autonomous decision-making architecture can be designed for spacecraft which can then be mapped to flight software architecture. FRESCO is flexibly defined to enable autonomous control of flight systems built using extensive software and hardware heritage. Finally, FRESCO-derived architectures support a spectrum of operator/spacecraft interactions, ranging from traditional commanding to goal-driven commanding with the ability to change mission goals autonomously. FRESCO has been used in defining the autonomy architectures for the ASTERIA mission and have been demonstrated in laboratory and software simulation for small body rendezvous and in-space servicing missions.

Kolcio, Ksenia↗

A portable application framework for energy management and information systems (EMIS) solutions using Brick semantic schema

This paper introduces a portable framework for developing, scaling and maintaining energy management and information systems (EMIS) applications using an ontology-based approach. Key contributions include an interoperable layer based on Brick schema, the formalization of application constraints pertaining metadata and data requirements, and a field demonstration. The framework allows for querying metadata models, fetching data, preprocessing, and analyzing data, thereby offering a modular and flexible workflow for application development. Its effectiveness is demonstrated through a case study involving the development and implementation of a data-driven anomaly detection tool for the photovoltaic systems installed at the Politecnico di Torino, Italy. During eight months of testing, the framework was used to tackle practical challenges including: (i) developing a machine learning-based anomaly detection pipeline, (ii) replacing data-driven models during operation, (iii) optimizing model deployment and retraining, (iv) handling critical changes in variable naming conventions and sensor availability (v) extending the pipeline from one system to additional ones.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Uniform-in-phase-space data selection with iterative normalizing flows

Improvements in computational and experimental capabilities are rapidly increasing the amount of scientific data that are routinely generated. In applications that are constrained by memory and computational intensity, excessively large datasets may hinder scientific discovery, making data reduction a critical component of data-driven methods. Datasets are growing in two directions: the number of data points and their dimensionality. Whereas dimension reduction typically aims at describing each data sample on lower-dimensional space, the focus here is on reducing the number of data points. A strategy is proposed to select data points such that they uniformly span the phase-space of the data. The algorithm proposed relies on estimating the probability map of the data and using it to construct an acceptance probability. An iterative method is used to accurately estimate the probability of the rare data points when only a small subset of the dataset is used to construct the probability map. Instead of binning the phase-space to estimate the probability map, its functional form is approximated with a normalizing flow. Therefore, the method naturally extends to high-dimensional datasets. The proposed framework is demonstrated as a viable pathway to enable data-efficient machine learning when abundant data are available.

97 MATHEMATICS AND COMPUTING↗

Correlator convolutional neural networks as an interpretable architecture for image-like quantum matter data

Image-like data from quantum systems promises to offer greater insight into the physics of correlated quantum matter. However, the traditional framework of condensed matter physics lacks principled approaches for analyzing such data. Machine learning models are a powerful theoretical tool for analyzing image-like data including many-body snapshots from quantum simulators. Recently, they have successfully distinguished between simulated snapshots that are indistinguishable from one and two point correlation functions. Thus far, the complexity of these models has inhibited new physical insights from such approaches. Here, we develop a set of nonlinearities for use in a neural network architecture that discovers features in the data which are directly interpretable in terms of physical observables. Applied to simulated snapshots produced by two candidate theories approximating the doped Fermi-Hubbard model, we uncover that the key distinguishing features are fourth-order spin-charge correlators. Our approach lends itself well to the construction of simple, versatile, end-to-end interpretable architectures, thus paving the way for new physical insights from machine learning studies of experimental and numerical data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Designing a quantum-accurate machine-learning potential to enable large-scale simulations of deuterium under shock

Large-scale molecular dynamics of deuterium under shock can elucidate kinetic processes vital to the target design in inertial confinement fusion and high-energy-density experiments. However, modeling the complex evolution of this material from an insulating molecular state at ambient pressure to an ionized, atomic fluid under strong shock is beyond the capability of simple pair and even bond order potentials. We thus train a quantum-accurate and broadly transferable machine-learning interatomic potential for deuterium using the Chebyshev Interaction Model for Efficient Simulations framework. We show that due to an improved description of the molecular-to-atomic transition, our model is able to better reproduce the ab initio equation of state, radial distribution functions, and principal Hugoniot than bond order potentials. This represents an important step toward large-scale quantum-accurate and nonequilibrium simulations of complicated systems under dynamic changes including phase transitions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗