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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Exponential concentration in quantum kernel methods

Kernel methods in Quantum Machine Learning (QML) have recently gained significant attention as a potential candidate for achieving a quantum advantage in data analysis. Among other attractive properties, when training a kernel-based model one is guaranteed to find the optimal model’s parameters due to the convexity of the training landscape. However, this is based on the assumption that the quantum kernel can be efficiently obtained from quantum hardware. In this work we study the performance of quantum kernel models from the perspective of the resources needed to accurately estimate kernel values. We show that, under certain conditions, values of quantum kernels over different input data can be exponentially concentrated (in the number of qubits) towards some fixed value. Thus on training with a polynomial number of measurements, one ends up with a trivial model where the predictions on unseen inputs are independent of the input data. We identify four sources that can lead to concentration including expressivity of data embedding, global measurements, entanglement and noise. For each source, an associated concentration bound of quantum kernels is analytically derived. Lastly, we show that when dealing with classical data, training a parametrized data embedding with a kernel alignment method is also susceptible to exponential concentration. Our results are verified through numerical simulations for several QML tasks. Altogether, we provide guidelines indicating that certain features should be avoided to ensure the efficient evaluation of quantum kernels and so the performance of quantum kernel methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Generalized Tensor-on-Tensor Regression (GToTR)

SAND2026-23069O Generalized Tensor-on-Tensor Regression (GToTR) is a Python-based tool for conducting generalized tensor-on-tensor regression. It provides Canonical Polyadic (CP)-based generalized tensor regression models, support for generalized linear model-like families and links, alternating-optimization model fitting methods, and a standard statistics software interface. The tool supports tensor-valued responses and covariates using the open-source Python Tensor Toolbox (pyttb) software package. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Dunlavy, Daniel [Sandia National Lab. (SNL-CA), Li↗
DOE OSTI2024

Model Formulations: Market clearing models, market design specifications, and dispatch simulation

This document provides various model formulations that will be implemented for the Energy Storage Participation Algorithm pilot competition (ESPA-Comp). This competition will assess the performance of different storage offer algorithms in terms of their ability to maximize the value of storage resources participating under various market designs that vary in the range of complexity of possible storage offers. The model formulations include a general market clearing optimization model and specification to implement it in various market designs. We provide specifications for three market designs to be tested in ESPA-Comp, which we call the two-settlement, multi-settlement, and rolling horizon forward markets. The market designs include different trading frequencies and offer formats. Storage resources participating in the market are provided with primitive values for the resource’s physical capabilities, and they are provided with a storage offer format that their algorithms will be tasked with populating. A detailed physical model is used to assess each storage resource’s ability to maintain its scheduled dispatch according to its state-of-charge, operating temperature, and power conversion efficiency.

25 ENERGY STORAGE↗
DOE OSTI2023

Hydropower Advantages over Batteries in Energy Storage of Off-Grid Systems: A Case Study

Microgrids are decentralized power production systems, where the energy production and consumption are very close to each other. Microgrids generally exploit renewable energy sources, encountering a problem of storage, as the power production from solar and wind is intermittent. This research presents a new integrated methodology and discusses a comparison of batteries and pumped storage hydropower (PSH) as energy storage systems with the integration of wind and solar PV energy sources, which are the major upcoming technologies in the renewable energy sector. We implemented the simulator and optimizer model (HOMER), which develops energy availability usage to obtain optimized renewable energy integration in the microgrid, showing its economic added value. Two scenarios are run with this model—one considers batteries as an energy storage technology and the other considers PSH—in order to obtain the best economic and technical results for the analyzed microgrid. The economic analysis showed a lower net present cost (NPC) and levelized cost of energy (LCOE) for the microgrid with PSH. The results showed that the microgrid with the storage of PSH was economical, with an NPC of 45.8 M€ and an LCOE of 0.379 €/kWh, in comparison with the scenario with batteries, which had an NPC of 95.2 M€ and an LCOE of 0.786 €/kWh. The role of storage was understood by differentiating the data into different seasons, using a Python model. Furthermore, a sensitivity analysis was conducted by varying the capital cost multiplier of solar PV and wind turbines to obtain the best optimal economic solutions.

Guruprasad, Prajwal↗
DOE OSTI2023

Systems and methods for modeling water quality

A system, method, device and computer-readable medium for creating an ensemble model of water quality. The ensemble model is generated by determining a set of optimal component models for spectral regions of a body of water, and combining the optimal models. The optimal models can be based on remote sensing data, including satellite imagery. A K-fold partition approach or a global approach can be used to determine the optimal component models, and the optimal component models can be combined through spectral space partition rules to generate an ensemble model of water quality. The ensemble model not only has improved water quality prediction ability, but also has strong spatial and temporal extensibility. The spatial and temporal extensibility of the ensemble model is fundamentally important and desirable for long-term and large-scale remote sensing monitoring and assessment of water quality.

Liu, Hongxing↗
DOE OSTI2022

Can we use antipredator behavior theory to predict wildlife responses to high-speed vehicles?

Animals seem to rely on antipredator behavior to avoid vehicle collisions. There is an extensive body of antipredator behavior theory that have been used to predict the distance/time animals should escape from predators. These models have also been used to guide empirical research on escape behavior from vehicles. However, little is known as to whether antipredator behavior models are appropriate to apply to an approaching high-speed vehicle scenario. We addressed this gap by (a) providing an overview of the main hypotheses and predictions of different antipredator behavior models via a literature review, (b) exploring whether these models can generate quantitative predictions on escape distance when parameterized with empirical data from the literature, and (c) evaluating their sensitivity to vehicle approach speed using a simulation approach wherein we assessed model performance based on changes in effect size with variations in the slope of the flight initiation distance (FID) vs. approach speed relationship. The slope of the FID vs. approach speed relationship was then related back to three different behavioral rules animals may rely on to avoid approaching threats: the spatial, temporal, or delayed margin of safety. We used literature on birds for goals (b) and (c). Our review considered the following eight models: the economic escape model, Blumstein’s economic escape model, the optimal escape model, the perceptual limit hypothesis, the visual cue model, the flush early and avoid the rush (FEAR) hypothesis, the looming stimulus hypothesis, and the Bayesian model of escape behavior. We were able to generate quantitative predictions about escape distance with the last five models. However, we were only able to assess sensitivity to vehicle approach speed for the last three models. The FEAR hypothesis is most sensitive to high-speed vehicles when the species follows the spatial (FID remains constant as speed increases) and the temporal margin of safety (FID increases with an increase in speed) rules of escape. The looming stimulus effect hypothesis reached small to intermediate levels of sensitivity to high-speed vehicles when a species follows the delayed margin of safety (FID decreases with an increase in speed). The Bayesian optimal escape model reached intermediate levels of sensitivity to approach speed across all escape rules (spatial, temporal, delayed margins of safety) but only for larger (> 1 kg) species, but was not sensitive to speed for smaller species. Overall, no single antipredator behavior model could characterize all different types of escape responses relative to vehicle approach speed but some models showed some levels of sensitivity for certain rules of escape behavior. We derive some applied applications of our findings by suggesting the estimation of critical vehicle approach speeds for managing populations that are especially susceptible to road mortality. Overall, we recommend that new escape behavior models specifically tailored to high-speeds vehicles should be developed to better predict quantitatively the responses of animals to an increase in the frequency of cars, airplanes, drones, etc. they will face in the next decade.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Effects of random forest modeling decisions on biogeochemical time series predictions

Abstract Random forests (RF) are an increasingly popular machine learning approach used to model biogeochemical processes in the Earth system. While RF models are robust to many assumptions that complicate deterministic models, there are several important parameterization decisions for appropriate use and optimal model fit. We explored the role that parameter decisions, including training/testing data splitting strategies, variable selection, and hyperparameters play on RF goodness‐of‐fit by constructing models using 1296 unique parameter combinations to predict concentrations of nitrate, a key nutrient for biogeochemical cycling in aquatic ecosystems. Models were built on long‐term, publicly available water quality and meteorology time series collected by the National Estuarine Research Reserve monitoring network for two contrasting ecosystems representing freshwater and brackish estuaries. We found that accounting for temporal dependence when splitting data into training and testing subsets was key for avoiding over‐estimation of model predictive power. In addition, variable selection, the ratio of training to testing data, and to a lesser degree, variables per split and number of trees, were significant parameters for optimizing RF goodness‐of‐fit. We also explored how model parameter decisions influenced interpretation of the relative importance of predictors to the model, and model predictor‐dependent variable relationships, with results suggesting that both data structure and model parameterization influence these factors. Because much of the current RF literature is written for the computational and statistical science communities, the primary goal of this study is to provide guidelines for aquatic scientists new to machine learning to apply RF techniques appropriately to aquatic biogeochemical datasets.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Exploring the physics of cesium lead halide perovskite quantum dots via Bayesian inference of the photoluminescence spectra in automated experiment

The unique optoelectronic properties of metal halide perovskite quantum dots (QDs) make them promising candidates for applications in light-emitting diodes (LEDs), scintillators, and other photonic devices. The automated micropipetting synthesis platform equipped with an optical reader enables the opportunity for high throughput synthesis and photoluminescent (PL) characterization of metal halide perovskite QDs for the first time. Here, we explore the compositional dependence of the PL behavior and stability of the combinatorial library of cesium lead halide (CsPbX 3 ) perovskites QDs via the automated platform. To study the stability of synthesized QDs in the binary and ternary configurations, we study the time-dependent PL properties using previously developed machine learning analysis. Additionally, to systematically explore the PL behavior in the ternary CsPbX 3 QDs system, we introduce the Bayesian inference framework that allows the probabilistic fit of multiple models to the PL data and establishes both optimal model and model parameter robustly. Furthermore, these behaviors can be used as a control parameter for the navigation of the multidimensional compositional spaces in automated synthesis. Furthermore, this analysis shows the nonuniformity of the PL peak behavior in the ternary CsPbX 3 QDs system. Further, the analysis confirms narrow size distribution and good quality of CsPbBr 3 QDs alloyed with low concentrations of iodide and chloride. We note that Bayesian Inference fit parameters can be further used as a control signal for navigation of the chemical spaces in automated synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Modeling, Performance Assessment, and Nodal Data Analysis of TRISO-Fueled Systems with Shift

This technical report documents several enhancements to the Shift Monte Carlo (MC) code under the US Department of Energy (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in fiscal year (FY) 2022. Performance enhancements were added to Shift specifically for tristructural isotropic (TRISO)–fueled reactor systems and guided based on performance analysis in FY 2021. For the pebble performance model developed in previous studies, the runtime improved by ~ 91× compared to the original model and ~ 2× compared to the user-optimized model. Compared to Serpent, Shift is ~ 3× slower if Serpent delta-tracking is enabled but ~ 2× faster when delta-tracking is disabled. The multigroup cross section generation was improved through simplifying tally input definitions, porting several post-processing tally operations from Python scripts into the Shift code base, and accounting for production reactions in the scattering multiplicity. Progress was also made on two emerging capabilities: (1) the development of Titan (a Shift reactor physics user interface) and (2) initial investigation into path-length tallies for computing multigroup scattering matrices.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Data-driven estimation of energy consumption for electric bus under real-world driving conditions

Reliable and accurate estimation of an electric bus’s instantaneous energy consumption is critical in evaluating energy impacts of planning and control of electric bus operations. In this study, we developed machine learning-based long short-term memory (LSTM) and artificial neural network (ANN) models to estimate 1 Hz energy consumption of electric buses based on continuous monitoring data of electric buses in Chattanooga, Tennessee, in 2019 and 2020. We propose a data-partitioning algorithm to separate energy charging and discharging modes before applying data-driven estimation models. Here, a K-fold cross-validation-based model selection process was conducted to identify the optimal model structure and input variables in terms of prediction accuracy. The estimation results show the predicted mean absolute percentage error rates of LSTM and ANN models were 3% and 5%, respectively. We compared the proposed models with existing models in the literature based on the same testing data to demonstrate the predictability of our models.

Artificial neural network↗
DOE OSTI2024

A Bayesian Learning Approach to Wireless Outdoor Heatmap Construction using Deep Gaussian Process

We present a novel Bayesian learning approach to outdoor radio heatmap construction utilizing deep Gaussian process (GP). The proposed approach employs a two-layer hierarchy which consists of two cascaded Gaussian processes that are capable of modeling more complex input-output relations than standard single-layer Gaussian processes. Since deriving the exact model likelihood is challenging, a lower bound is optimized instead so that gradient descent-based methods can be performed to find out the optimal model parameters. Typically, inducing points are used in GPs to facilitate low-rank approximation of covariance (kernel) matrices for computation speedup. However, the inaccuracy induced by inducing points can accumulate when stacking multiple layers of GP which may hinder the performance of deep GP. Moreover, since inducing points need to be learned, having them at all layers of deep GP also incurs computational burden. To overcome the above challenges, in contrast to the canonical deep GP model, we use a modified architecture where a full standard GP resides in the first layer and inducing points are only introduced for the second layer. This modified architecture strikes a balance between model accuracy and training complexity. In the proposed model, the noise parameter of the first GP layer is also eliminated to improve the training efficiency as the noise parameter at the output of the second layer suffices to model the uncertainty in the output. The proposed approach is evaluated on real-world datasets, in the form of location-Received Signal Strength (RSS) pairs, collected from the Platform for Open Wireless Data-driven Experimental Research (POWDER) located at the campus of the University of Utah. Experiment results show that the proposed approach can achieve smaller prediction errors on various training and testing data configurations than DNN-based and GP-based methods.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Isopod (inverse Optimization And Design): Moose-based Application For Performing Inverse Optimization On Multiphysics Modeling And Simulation

ISOPOD (InverSe OPtimizatiOn and Design) will be a MOOSE (Multiphysics Object Oriented Simulation Environment)-based framework which will iteratively estimate the parameters by minimizing the difference between simulated and experimental observables. While inverse optimization has long been used for parameter estimation, the unique feature of ISOPOD is rapid solution of new inverse problems, leading to accelerated Research, Development and Demonstration (RD&D) for complex parameter estimation problems. This will be achieved by extending the software structure of MOOSE to inverse optimization, as well as building on the unique automatic differentiation feature of MOOSE.

Munday, LynnB↗
DOE OSTI2022

Validation of Calibrated k–ε Model Parameters for Jet-in-Crossflow

Previous efforts determined a set of calibrated, optimal model parameter values for Reynolds-averaged Navier–Stokes (RANS) simulations of a compressible jet in crossflow (JIC) using a $k–ε$ turbulence model. These parameters were derived by comparing simulation results to particle image velocimetry (PIV) data of a complementary JIC experiment under a limited set of flow conditions. Here, a $k–ε$ model using both nominal and calibrated parameters is validated against PIV data acquired from a much wider variety of JIC cases, including a realistic flight vehicle. The results from the simulations using the calibrated model parameters showed considerable improvements over those using the nominal values, even for cases that were not used in the calibration procedure that defined the optimal parameters. This improvement is demonstrated using a number of quality metrics that test the spatial alignment of the jet core, the magnitudes of multiple flow variables, and the location and strengths of vortices in the counter-rotating vortex cores on the PIV planes. These results suggest that the calibrated parameters have applicability well outside the specific flow case used in defining them and that with the right model parameters, RANS solutions for the JIC can be improved significantly over those obtained from the nominal model.

42 ENGINEERING↗
DOE OSTI2023

Automated classification of big X-ray diffraction data using deep learning models

Abstract In current in situ X-ray diffraction (XRD) techniques, data generation surpasses human analytical capabilities, potentially leading to the loss of insights. Automated techniques require human intervention, and lack the performance and adaptability required for material exploration. Given the critical need for high-throughput automated XRD pattern analysis, we present a generalized deep learning model to classify a diverse set of materials’ crystal systems and space groups. In our approach, we generate training data with a holistic representation of patterns that emerge from varying experimental conditions and crystal properties. We also employ an expedited learning technique to refine our model’s expertise to experimental conditions. In addition, we optimize model architecture to elicit classification based on Bragg’s Law and use evaluation data to interpret our model’s decision-making. We evaluate our models using experimental data, materials unseen in training, and altered cubic crystals, where we observe state-of-the-art performance and even greater advances in space group classification.

Chemistry↗
DOE OSTI2024

Leverage modern artificial intelligence (AI) enabled systems for waste reduction

Manufacturing industries continue to face challenges in reducing waste, as upstream strategies such as source reduction and product redesign require a deeper understanding of processes compared to conventional recycling methods. Recent advancements in artificial intelligence (AI) and machine learning (ML) have opened new opportunities to integrate modern computational techniques with traditional waste minimization strategies. This paper explores AI-enabled approaches for product redesign, source reduction, and recycling that can significantly reduce waste generation while improving efficiency and sustainability. AI-driven material substitution and lightweighting in product design enable discovery of novel materials with optimized properties, reducing waste without compromising performance. Reinforcement learning models optimize process parameters, raw material specifications, and machine sequencing to minimize production losses, while Industrial Internet of Things (IIoT) systems paired with AI analytics enhance real-time waste tracking, predictive maintenance, and quality inspection. Furthermore, AI-based demand forecasting and production planning reduce overproduction and excess inventory, as demonstrated in industrial applications. In recycling, ML-powered pattern recognition and robotic sorting technologies achieve higher accuracy in waste segregation, directly improving recycling efficiency. Complementary solutions such as smart bins and AI-enabled waste pickup scheduling optimize collection logistics, reducing both costs and emissions. Although implementation requires upfront investment in infrastructure and training, the long-term benefits include higher material efficiency, reduced waste, improved product quality, and stronger sustainability outcomes across the supply chain. By leveraging AI-enabled systems, manufacturers can align waste minimization efforts with circular economy principles, creating scalable solutions for both industry and society.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

LANL Institutional Computing Report: Towards a digital twin of Arctic sea ice

Our goal is to develop a digital twin of Arctic sea ice that combines high-resolution predictive modeling with observational products. This effort will provide an optimized model for use in seasonal to sub-seasonal forecasting and a tool for policymakers to better anticipate, plan for, and mitigate the national security impacts of rapidly changing Arctic conditions. The modeling component uses the Discrete Element Model for Sea Ice (DEMSI), which uses discrete elements to represent the sea ice with an explicit representation of forces between them.

58 GEOSCIENCES↗
DOE OSTI2023

Fast model-based scenario optimization in NSTX-U enabled by analytic gradient computation

Model-based optimization offers a systematic approach to advanced scenario planning. In this case, the feedforward-control inputs (actuator trajectories) that are needed to attain and sustain a desired scenario are obtained by solving a nonlinear constrained optimization problem. This class of problems generally minimize a cost function that measures the difference between desired and actual plasma states. Several numerical optimization algorithms, such as sequential quadratic programming, require repeated calculation of the cost function gradients with respect to the input trajectories. Calculating these gradients numerically can be computationally intensive, increasing the time needed to solve the feedforward-control optimization problem. Here, this work introduces a method to analytically calculate these cost function gradients from the current profile evolution model. This can significantly reduce the computational time and allow for fast feedforward-control optimization, which would eventually enable optimal scenario planning between discharges. The performance of the feedforward optimizer with analytical gradients is compared to a traditional optimization algorithm based on numerical gradients for different NSTX-U scenarios. The plasma dynamics in the optimization algorithm are simulated using the Control Oriented Transport SIMulator (COTSIM). Results of the work show that analytical gradients consistently reduce the computation time while achieving trajectories that are comparable to those obtained by traditional optimization algorithms based on numerical gradients.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Enhancing the cooling performance of thermocouples: a power-constrained topology optimization procedure

Abstract Heat pumping through thermoelectric devices has many advantages over traditional cooling. However, their current efficiency is a limiting factor in their implementation. In this paper, we approach the non-convex topology optimization of thermoelectrical elements for cooling applications through the method of moving asymptotes (MMA) to improve their cooling capabilities per watt usage. The optimization problem is defined for a given power budget, aiming for the minimum temperature with a known heat pumping need. The introduction of power as a constraint justifies the introduction of the voltage gradient across the thermocouple as a design variable to maintain the thermoelectrical device in its optimum power-to-heat extraction ratio. To better understand the convergence of this non-convex problem, we present a two-variable analytical thermoelectric optimization model. This example provides information on how to select the penalty parameters used to scale the three material coefficients involved in the problem to obtain lower objective values and better convergence using MMA. The analytical model shows the non-convexity of the problem and provides the recommendation to use penalization coefficients of the form $$p_k=p_{\sigma }>p_{\alpha }=1$$ p k = p σ > p α = 1 for the thermal conductivity, electrical conductivity, and Seebeck coefficients. We tested these penalization coefficients through optimizations of a model based on the 1MC10-031 commercial thermoelectric-cooler (TEC) using the finite element method (FEM). These penalization coefficients provided local minima without the need for volume constraints. With this procedure, we found designs that provided temperatures close to 10 degrees lower using 60% less semiconductor material volume compared to the initial design.

Gutiérrez, G. Reales↗