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DOE OSTI2020

Vertex Reordering for Real-world Graphs and Applications: An Empirical Evaluation

Vertex reordering is a way to improve locality in graph computations. Given an input (or ``natural'') order, reordering aims to compute an alternate permutation of the vertices that is aimed at maximizing a locality-based objective. Given decades of research on this topic, there are tens of graph reordering schemes, and there are also several linear arrangement ``gap'' measures for treatment as objectives. However, a comprehensive empirical analysis of the efficacy of the ordering schemes against the different gap measures, and against real-world applications is currently lacking. In this study, we present an extensive empirical evaluation of up to 11 ordering schemes, taken from different classes of approaches, on a set of 34 real-world graphs emerging from different application domains. Our study is presented in two parts: a) a thorough comparative evaluation of the different ordering schemes on their effectiveness to optimize different linear arrangement gap measures, relevant to preserving locality; and b) extensive evaluation of the impact of the ordering schemes on two real-world, parallel graph applications, namely, community detection and influence maximization. Our studies show a significant divergence among the ordering schemes (up to $40\times$ between the best and the poor) in their effectiveness to reduce the gap measures; and a wide ranging impact of the ordering schemes on various aspects including application runtime (up to $4\times$), memory and cache use, load balancing, and parallel work and efficiency. The comparative study also help reveal the nuances of a parallel environment (compared to serial) on the ordering schemes and their role in optimizing applications.

Barik, Reet↗

DOE OSTI2024

Multi-Timescale Optimal Operation Framework for Integrated Economic and Reliability Analysis of Hybrid Power Plants

This paper introduces a hierarchical modeling framework for hybrid power plants (HPP) to facilitate the operation of HPP in power systems similar to conventional generators (Congens) in the integrated multi-timescale optimal operation framework. To consider the uncertainties of HPP renewable power in the day-ahead scheduling, distributionally robust optimization (DRO) is used. To ensure that the state-of-charge (SOC) of energy storage systems in HPPs aligns closely with the planned value for long-term reliability, real-time SOC management is incorporated. In addition, an adjustable real-time control is designed for the robust delivery of HPP real-time services. Case studies performed on a revised IEEE 39-bus system demonstrate the effectiveness of the proposed framework for HPP operation. Simulation results highlight that the proposed framework not only can help operators schedule HPP similar to Congens in varying weather conditions but can also maintain the frequency reliability of the system.

frequency stability↗

DOE OSTI2022

Network Reconfiguration for Enhanced Operational Resilience Using Reinforcement Learning

This paper proposes a reinforcement learning-based approach for distribution network reconfiguration(DNR) to enhance the resilience of the electric power supply. Resilience enhancements usually require solving large-scale stochastic optimization problems that are computationally expensive and sometimes infeasible. The exceptional performance of reinforcement learning techniques has encouraged their adoption in various power system control studies, specifically resilience-based real-time applications. In this paper, a single agent framework is developed using an Actor-Critic algorithm (ACA) to determine statuses of tie-switches in a distribution feeder impacted by an extreme weather event. The proposed approach provides a fast-acting control algorithm that reconfigures the feeder topology to reduce or even avoid load shedding. The problem is formulated as a discrete Markov decision process in such a way that a system state captures the system topology and its operational characteristics. An action is made to open or close a specific set of tie-switches after which a reward is calculated to evaluate the practicality and advantage of that action. The iterative Markov process is used to train the proposed ACA under diverse failure scenarios and is demonstrated on the 33-node distribution feeder system. Results show the capability of the proposed ACA to determine proper switching action of tie-switches with accuracy exceeding 93%.

actor critic↗

DOE OSTI2022

Dictionary Learning with Accumulator Neurons

The Locally Competitive Algorithm (LCA) uses local competition between non-spiking leaky integrator neurons to infer sparse representations, allowing for potentially real-time execution on massively parallel neuromorphic architectures such as Intel's Loihi processor. Here, we focus on the problem of inferring sparse representations from streaming video using dictionaries of spatiotemporal features optimized in an unsupervised manner for sparse reconstruction. Non-spiking LCA has previously been used to achieve unsupervised learning of spatiotemporal dictionaries composed of convolutional kernels from raw, unlabeled video. We demonstrate how unsupervised dictionary learning with spiking LCA (\hbox{S-LCA}) can be efficiently implemented using accumulator neurons, which combine a conventional leaky-integrate-and-fire (\hbox{LIF}) spike generator with an additional state variable that is used to minimize the difference between the integrated input and the spiking output. We demonstrate dictionary learning across a wide range of dynamical regimes, from graded to intermittent spiking, for inferring sparse representations of both static images drawn from the CIFAR database as well as video frames captured from a DVS camera. On a classification task that requires identification of the suite from a deck of cards being rapidly flipped through as viewed by a DVS camera, we find essentially no degradation in performance as the LCA model used to infer sparse spatiotemporal representations migrates from graded to spiking. We conclude that accumulator neurons are likely to provide a powerful enabling component of future neuromorphic hardware for implementing online unsupervised learning of spatiotemporal dictionaries optimized for sparse reconstruction of streaming video from event based DVS cameras.

artificial intelligence↗

DOE OSTI2023

Navigating the Dynamic Noise Landscape of Variational Quantum Algorithms with QISMET

In the Noisy Intermediate Scale Quantum (NISQ) era, the dynamic nature of quantum systems causes noise sources to constantly vary over time. Transient errors from the dynamic NISQ noise landscape are challenging to comprehend and are especially detrimental to classes of applications that are iterative and/or long-running, and therefore their timely mitigation is important for quantum advantage in real-world applications. The most popular examples of iterative long-running quantum applications are variational quantum algorithms (VQAs). Iteratively, VQA’s classical optimizer evaluates circuit candidates on an objective function and picks the best circuits towards achieving the application’s target. Noise fluctuation can cause a significant transient impact on the objective function estimation of the VQA iterations’ tuning candidates. This can severely affect VQA tuning and, by extension, its accuracy and convergence. Furthermore, this paper proposes QISMET: Quantum Iteration Skipping to Mitigate Error Transients, to navigate the dynamic noise landscape of VQAs. QISMET actively avoids instances of high fluctuating noise which are predicted to have a significant transient error impact on specific VQA iterations. To achieve this, QISMET estimates transient error in VQA iterations and designs a controller to keep the VQA tuning faithful to the transient-free scenario. By doing so, QISMET efficiently mitigates a large portion of the transient noise impact on VQAs and is able to improve the fidelity by 1.3x-3x over a traditional VQA baseline, with 1.6-2.4x improvement over alternative approaches, across different applications and machines.

Ravi, Gokul Subramanian↗

DOE OSTI2025

BOPTest As a Platform for Building Controls and Grid-Interactive Buildings Workforce Training

Building automation and controls are becoming increasingly complex with the emergence of Grid Integrated Efficient Buildings (GEBs) as well as new highly efficient sequences of operation and data-driven control schemes. However, there remains a significant gap in hands-on training opportunities for building operators and technicians to gain practical experience with advanced control systems in a low-risk environment. This paper presents BOPTEST (Building Optimization Performance Test) as a suitable platform for workforce training in building controls and GEB technologies. BOPTEST provides a suite of standardized building simulation test cases with a REST API, real-time control interfaces through BACnet, semantic models connecting users to building data, and built-in calculation of control metrics and performance indicators. The platform enables trainees to interact with virtual buildings using industry-standard protocols while learning how to implement and innovate control strategies. The training platform is designed to offer a structured and interactive learning experience for building engineers, helping them effectively develop, learn, and retain skills in fault identification, troubleshooting, and correction. The workflow is divided into three main phases: 1) Setup, 2) Exercise, and 3) Review, each comprising specific activities performed by either the instructor or the student. Initial pilot training sessions have yielded positive feedback from instructors and participants and demonstrates that BOPTEST effectively fills an industry need for a low-risk training resource via simulation of real building control systems, allowing trainees to gain practical experience before working in the field. The platform's ability to provide immediate performance feedback while maintaining familiar industry interfaces makes it particularly suitable for workforce development programs. This work provides a replicable model for leveraging building simulation in control education and training.

Paul, Lazlo↗

DOE OSTI2025

BOPTEST as a Platform for Building Controls and Grid-Interactive Buildings Workforce Training

Paul, Lazlo↗

DOE OSTI2021

Explaining Missing Data in Graphs: A Constraint-based Approach

Abstract: This paper introduces a constraint-based approach to clarify missing values in graphs. Our method capitalizes on a set S of graph data constraints. An explanation is a sequence of operational enforcement of S towards the recovery of interested yet missing data (e.g., attribute values, edges). We show that constraint-based approach helps us to understand not only why a value is missing, but also how to recover the missing value. We study S-explanation problem, which is to compute the optimal explanations with guarantees on the informativeness and conciseness. We show the problem is in ?P^2 for established graph data constraints such as graph keys and graph association rules. We develop an efficient bidirectional algorithm to compute optimal explanations, without enforcing S on the entire graph. We also show our algorithm can be easily extended to support graph refinement within limited time, and to explain missing answers. Using real-world graphs, we experimentally verify the effectiveness and efficiency of our algorithms.

Data Analytics↗

DOE OSTI2025

Predictive Modeling and Uncertainty Quantification in Condition Monitoring of Active Components: A Reactor Coolant Pump Use Case

This work develops data-driven models for onset of thermal barrier leakage in reactor coolant pumps. It incorporates uncertainty quantification to enhance the reliability and robustness of pre- dictions. Using synthetic data generated by the Generic Pressurized Water Reactor simulator, realistic degradation scenarios were simulated across lifecycle stages—beginning, middle, and end of life. Key variables, including differential pressure, flow rate, vibration, and temperatures, were analyzed using machine learning framework. The fully connected neural network models demonstrated exceptional performance, achieving R2 scores exceeding 0.99 and root mean square errors as low as around 8.23 × 10-2 gallon per minute (gpm) for the three stages of the lifecy- cle. UQ analysis further validated the model’s robustness, with narrow uncertainty bounds during steady-state operations and appropriately wider bounds during transitional phases, reflecting the physical behavior of the system. This work addresses important gaps in real-time condition moni- toring and regulatory compliance by integrating advanced condition monitoring technologies with UQ into IST programs. The ability to detect thermal barrier leakage early and quantify prediction reliability supports optimizing maintenance strategies while ensuring nuclear power plants’ safe and reliable operation.

99 - GENERAL AND MISCELLANEOUS↗

DOE OSTI2023

Multi-timescale operations of nuclear-renewable hybrid energy systems for reserve and thermal product provision

In this paper, an optimal operation strategy of a nuclear-renewable hybrid energy system (N-R HES), in conjunction with a district heating network, is developed within a comprehensive multi-timescale electricity market framework. The grid-connected N-R HES is simulated to explore the capabilities and benefits of N-R HES of providing energy products, different reserve products, and thermal products. An N-R HES optimization and control strategy is formulated to exploit the benefits from the hybrid energy system in terms of both energy and ancillary services. A case study is performed on the customized NREL-118 bus test system with high renewable penetrations, based on a multi-timescale (i.e., three-cycle) production cost model. Both day-ahead and real-time market clearing prices are determined from the market model simulation. In conclusion, the results show that the N-R HES can contribute to the reserve requirements and also meet the thermal load, thereby increasing the economic efficiency of N-R HES (with increased revenue ranging from 1.55% to 35.25% at certain cases) compared to the baseline case where reserve and thermal power exports are not optimized.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

The Value of Watching How Materials Grow: A Multimodal Case Study on Halide Perovskites

Material synthesis is one of the most important aspects in humankinds’ endeavor to discover and create new materials for energy applications. One strategy to tailor materials with desired functions in a rational way is by knowing how functions relate to structure, synthetic variables, arrangement of atoms and molecules, and how functions evolve during synthesis. In order to accelerate materials synthesis, discovery, and optimization by 10 times it is the right time now to integrate computational tools, synthesis, and characterization. One particular barrier to realizing this concept is the understanding of when and how phases form in real time during synthesis, which is challenging to asses by existing theoretical frameworks. In addition, transient or metastable phases with positive free energy above the lowest-free energy ground state can be revealed by such real time (in situ) measurements. Metastable materials are ubiquitous in condensed matter and can show superior properties compared to their equilibrium form. This work discusses the value of emerging multimodal in situ characterizations exemplified on hybrid halide perovskites. Finally, the ways in which the implementation of in situ measurements can advance the materials science synthesis field as well as their role to enable close-loop feedback control and autonomous synthesis are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2023

A dynamic model of wind turbine yaw for active farm control

This paper presents a graph-based dynamic yaw model to predict the dynamic response of the hub-height velocities and the power of a wind farm to a change in yaw. The model builds on previous work where the turbines define the nodes of the graph and the edges represent the interactions between turbines. Advances associated with the dynamic yaw model include a novel analytical description of the deformation of wind turbine wakes under yaw to represent the velocity deficits and a more accurate representation of the interturbine travel time of wakes. The accuracy of the model is improved by coupling it with time- and space-dependent estimates of the wind farm inflow based on real-time data from the wind farm. The model is validated both statically and dynamically using large-eddy simulations. An application of the model is presented that incorporates the model into an optimal control loop to control the farm power output.

17 WIND ENERGY↗

DOE OSTI2020

Tunable assembly of hybrid colloids induced by regioselective depletion

Assembling colloidal particles using site-selective directional interactions into predetermined colloidal superlattices with desired properties is broadly sought-after, but challenging to achieve. Here in this paper, we exploit regioselective depletion interactions to engineer the directional bonding and assembly of non-spherical colloidal hybrid microparticles. We report that the crystallization of a binary colloidal mixture can be regulated by tuning the depletion conditions. Subsequently, we fabricate triblock biphasic colloids with controlled aspect ratios to achieve regioselective bonding. Without any surface treatment, these biphasic colloids assemble into various colloidal superstructures and superlattices featuring optimized pole-to-pole or center-to-center interactions. Additionally, we observe polymorphic crystallization, quantify the abundancy of each form using algorithms we developed, and investigate the crystallization process in real time. We demonstrate selective control of attractive interactions between specific regions on an anisotropic colloid with no need of site-specific surface functionalization, leading to a general method for achieving colloidal structures with yet unforeseen arrangements and properties.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A Sequential Model Predictive and Deep Reinforcement Learning-Based Controller for Distribution System Outage Mitigation under Hurricane Events

This paper proposes a proactive outage mitigation framework for power distribution networks to withstand hurricane-induced disruptions. It leverages Model Predictive Control (MPC) to identify safe lines for proactive switching during hurricanes, minimizing the risk of cascading failures and voltage violations. The switching strategies optimized by MPC are sequentially integrated with a Deep Reinforcement Learning agent using the Advantage Actor-Critic algorithm, enabling dynamic line switching to maximize connected buses and minimize voltage violations in real time. Using a probabilistic hurricane model, the framework predicts line failures and adapts to varying conditions to enhance grid resilience. Simulations on the IEEE 123-bus system demonstrate its effectiveness in maintaining high connectivity and minimizing disruptions. Real-time testing with an RTDS confirms the practicality and reliability of the proposed approach.

Selim, Alaa [University of Connecticut]↗

DOE OSTI2022

Data reduction through optimized scalar quantization for more compact neural networks

Raw data generation for several existing and planned large physics experiments now exceeds TB/s rates, generating untenable data sets in very little time. Those data often demonstrate high dimensionality while containing limited information. Meanwhile, Machine Learning algorithms are now becoming an essential part of data processing and data analysis. Those algorithms can be used offline for post processing and post data analysis, or they can be used online for real time processing providing ultra low latency experiment monitoring. Both use cases would benefit from data throughput reduction while preserving relevant information: one by reducing the offline storage requirements by several orders of magnitude and the other by allowing ultra fast online inferencing with low complexity Machine Learning models. Moreover, reducing the data source throughput also reduces material cost, power and data management requirements. In this work we demonstrate optimized nonuniform scalar quantization for data source reduction. This data reduction allows lower dimensional representations while preserving the relevant information of the data, thus enabling high accuracy Tiny Machine Learning classifier models for online fast inferences. We demonstrate this approach with an initial proof of concept targeting the CookieBox, an array of electron spectrometers used for angular streaking, that was developed for LCLS-II as an online beam diagnostic tool. We used the Lloyd-Max algorithm with the CookieBox dataset to design an optimized nonuniform scalar quantizer. Optimized quantization lets us reduce input data volume by 69% with no significant impact on inference accuracy. When we tolerate a 2% loss on inference accuracy, we achieved 81% of input data reduction. Finally, the change from a 7-bit to a 3-bit input data quantization reduces our neural network size by 38%.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Non-Invasive Electrode Impedance Estimation for Optimized Charge Profile Parameterization of Lithium-Ion Batteries

This work presents a non-invasive method for parameterizing a physically motivated equivalent circuit model of lithium-ion batteries using operando electrochemical impedance spectroscopy and time-domain data. The proposed model consists exclusively of linear circuit elements, enabling computationally efficient simulation and real-time implementation on battery management system chips. By integrating frequency- and time-domain measurements, the model accurately estimates internal states such as the negative electrode potential, achieving a root mean square error of 12.3 mV during fast charging validation. Parameterization requires only rate tests with sinusoidal perturbations at three different ambient temperatures, making the approach experimentally accessible. The model reveals key insights into battery behavior, including rate-dependent overpotentials primarily governed by charge transfer kinetics at the positive electrode, and temperature-dependent impedance contributions from both charge transfer and solid-state diffusion processes. Validation using reference electrodes confirms the model’s ability to detect lithium plating onset and reproduce impedance behavior across a wide range of operating conditions. The approach enables in situ optimization of fast charging profiles and lays the foundation for future extensions incorporating aging effects and plating dynamics.

25 ENERGY STORAGE↗

DOE OSTI2025

Monitoring Sulfuric Acid and Temperature Using Raman Spectroscopy and Multivariate Chemometrics

Multivariate regression models were optimized for the quantification of sulfuric acid (H 2 SO 4 ) [0–8 M] and temperature (20 °C–80 °C) in the presence of ammonium sulfate ((NH 4 ) 2 SO 4 [0–0.6 M]) using Raman spectroscopy. Optical vibrational spectroscopy is a useful nondestructive technique for the in situ analysis of complex chemical systems notoriously difficult to monitor in situ and in real-time. Multivariate analysis, a chemometrics method, can be paired with these nondestructive optical methods for determining analyte concentration and speciation in complex solutions, such as dissociated species in polyprotic acids, e.g., H 2 SO 4 . The effect of temperature is often overlooked although it can have a major influence on speciation and the corresponding Raman spectra. Here, in this study, partial least squares regression models were optimized for the quantification of H 2 SO 4 and its two deprotonated forms as a function of temperature. Measuring bisulfate as a function of temperature is particularly challenging owing to changes in the second dissociation constant. A designed training set effectively minimized the sample set size and trained a robust predictive model with percent root mean square error of <3% for H 2 SO 4 . The practical strategy employed here was demonstrated to be effective for building chemometric models that directly account for dynamic temperatures with static samples and is shown to be amenable to flow cell analysis applications with a simple calibration transfer for process monitoring applications.

D-optimal design↗

DOE OSTI2023

Nuclear–Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics

Hybrid quantum mechanical/molecular mechanical (QM/MM) methods allow simulations of chemical reactions in atomistic solvent and heterogeneous environments such as proteins. Herein, the nuclear–electronic orbital (NEO) QM/MM approach is introduced to enable the quantization of specified nuclei, typically protons, in the QM region using a method such as NEO-density functional theory (NEO-DFT). This approach includes proton delocalization, polarization, anharmonicity, and zero-point energy in geometry optimizations and dynamics. Expressions for the energies and analytical gradients associated with the NEO-QM/MM method, as well as the previously developed polarizable continuum model (NEO-PCM), are provided. Geometry optimizations of small organic molecules hydrogen bonded to water in either dielectric continuum solvent or explicit atomistic solvent illustrate that aqueous solvation can strengthen hydrogen-bonding interactions for the systems studied, as indicated by shorter intermolecular distances at the hydrogen-bond interface. We then performed a real-time direct dynamics simulation of a phenol molecule in explicit water using the NEO-QM/MM method. Furthermore, these developments and initial examples provide the foundation for future studies of nuclear–electronic quantum dynamics in complex chemical and biological environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗