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DOE OSTI2024

Accelerated CO2 Storage Optimization Using Multi-Resolution Fourier Neural Operator at the Illinois Basin Decatur Project (IBDP)

This paper presents a deep learning-based approach for optimizing CO2 injection in carbon capture and storage (CCS) operations. We developed a multi-resolution machine learning model to significantly reduce data generation costs. Utilizing this proxy model, we implemented a multi-objective genetic algorithm to optimize well control during the CO2 injection process. The proposed approach was applied to the Illinois Basin Decatur Project (IBDP), successfully optimizing the CO2 injection schedule based on three key objectives: maximizing the amount of CO2 stored, maximizing sweep efficiency, and minimizing pressure increase. The use of the proxy model accelerated the optimization workflow by two orders of magnitude, while the cost of data generation for the proxy model was reduced by 90% by utilizing a coarse-scale model.

accelerated CO2 storage optimization↗

DOE OSTI2024

Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian

We present an efficient, open-source formulation for coupled-cluster theory through perturbative triples with domain-based local pair natural orbitals [DLPNO-CCSD(T)]. Similar to the implementation of the DLPNO-CCSD(T) method found in the ORCA package, the most expensive integral generation and contraction steps associated with the CCSD(T) method are linear-scaling. In this work, we show that the t1-transformed Hamiltonian allows for a less complex algorithm when evaluating the local CCSD(T) energy without compromising efficiency or accuracy. Our algorithm yields sub-kJ mol−1 deviations for relative energies when compared with canonical CCSD(T), with typical errors being on the order of 0.1 kcal mol−1, using our TightPNO parameters. We extensively tested and optimized our algorithm and parameters for non-covalent interactions, which have been the most difficult interaction to model for orbital (PNO)-based methods historically. To highlight the capabilities of our code, we tested it on large water clusters, as well as insulin (787 atoms).

Chemistry↗

DOE OSTI2021

Optimal dynamic control for a maglev vehicle moving on multi-span guideway girders

Abstract An optimal control algorithm using a virtual tuned mass damper called virtual TMD to control the levitation force of a magnetic system is developed for resonance suppression of a maglev vehicle moving on multi-span guideway girders. Since the optimal dynamic parameters of a TMD in vibration control are well developed, the optimal tuning gains required to control the magnetic oscillations of the maglev bogie can be directly used and fed back to the maglev control system. To address the dynamic interaction analysis from the maglev vehicle to the guideway girders and vice versa, the entire coupling system is decomposed into two subsystems, one is the moving vehicle subsystem and another the stationary guideway subsystem. Then, an incremental–iterative procedure associated with the Newmark method is presented to solve the two sets of subsystem equations. Finally, the control effectiveness and parametric studies of the optimal virtual TMD scheme on resonance reduction of the moving maglev vehicle are demonstrated.

Liu, Linya↗

DOE OSTI2021

Centralized and Decentralized Optimal Control of Variable Speed Heat Pumps

Utility service providers are often challenged with the synchronization of thermostatically controlled loads. Load synchronization, as a result of naturally occurring and demand-response events, has the potential to damage power distribution equipment. Because thermostatically controlled loads constitute most of the power consumed by the grid at any given time, the proper control of such devices can lead to significant energy savings and improved grid stability. The contribution of this paper is the development of an optimal control algorithm for commonly used variable speed heat pumps. By means of selective peer-to-peer communication, our control architecture allows for the regulation of home temperatures while simultaneously minimizing aggregate power consumption, and aggregate load volatility. An optimal centralized controller is also explored and compared against its decentralized counterpart.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2021

Optimizing Mu2e Spill Regulation System Algorithms

A slow extraction system is being developed for the Fermilab’s Delivery Ring to deliver protons to the Mu2e experiment. During the extraction, the beam on target experiences small intensity variations owing to many factors. Various adaptive learning algorithms will be employed for beam regulation to achieve the required spill quality. We discuss here preliminary results of the slow and fast regulation algorithms validation through the computer simulations before their implementation in the FPGA. Particle tracking with sextupole resonance was used to determine the fine shape of the spill profile. Fast semi-analytical simulation schemes and Machine Learning models were used to optimize the fast regulation loop.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

Reverse and Forward Engineering of Local Voltage Control in Distribution Networks

The increasing penetration of renewable and distributed energy resources in distribution networks calls for real-time and distributed voltage control. As such, in this paper we investigate local Volt/VAR control with a general class of control functions, and show that the power system dynamics with non-incremental local voltage control can be seen as a distributed algorithm for solving a well-defined optimization problem (reverse engineering). The reverse engineering further reveals a fundamental limitation of the non-incremental voltage control: the convergence condition is restrictive and prevents better voltage regulation at equilibrium. This motivates us to design two incremental local voltage control schemes based on the subgradient and pseudo-gradient algorithms respectively for solving the same optimization problem (forward engineering). The new control schemes decouple the dynamical property from the equilibrium property, and have much less restrictive convergence conditions. This work presents another step towards developing a new foundation—network dynamics as optimization algorithms—for distributed real-time control and optimization of future power networks.

42 ENGINEERING↗

DOE OSTI2021

Application of a machine learning algorithm (XGBoost) to offline RHIC luminosity optimization

The operation parameter optimization in 2020 RHIC low energy run is difficult. First, the RHIC luminosity is affected by many RHIC operation parameters, as well as affected by many Low Energy RHIC electron Cooling (LEReC) operation parameters. Second, the luminosity signal in this run is noisy and not sensitive to these parameter changes, especially when these parameters are very close to their optimized values. It is not easy to distinguish the effects of one parameter from all other operation parameters separately. Therefore, it is difficult to optimize the luminosity by varying these parameters one by one. To find a way for luminosity optimization, we analyze some operation parameters via a machine learning algorithm - XGBoost. After constructing a black-box surrogate model from XGBoost and plotting their partial dependency plots (PDF) and SHAP value plots for different operation parameters, we can find the effects of an individual parameter on the RHIC luminosity and optimize it accordingly.

43 PARTICLE ACCELERATORS↗

DOE OSTI2026

Degenerate coupled-cluster theory

A size-extensive, converging, black-box, ab initio coupled-cluster (ΔCC) ansatz is introduced that computes the energies and wave functions of states from any degenerate or nondegenerate Slater-determinant references with any numbers of α- and β-spin electrons, any patterns of orbital occupancy, any spin multiplicities, and any spatial symmetries. For a nondegenerate reference, it reduces to the single-reference coupled-cluster ansatz. For a degenerate multireference, it is a natural coupled-cluster extension of degenerate Møller–Plesset perturbation (ΔMP) theory. For ionized and electron-attached references, it is a coupled-cluster Green’s function, although the present theory is convergent toward the full-configuration-interaction limits, while the Feynman–Dyson many-body Green’s function (MBGF) theory generally is not. Its single-excitation instance is a projection Hartree–Fock theory as per the Thouless theorem, which may be useful for core ionizations, high-spin states, and possibly electron affinities. Additionally, a new multireference coupled-cluster theory for a general model space is developed. This quasidegenerate coupled-cluster (QCC) theory is exactly converging, but not black-box, and intended for strong correlation. Determinant-based, general-order algorithms of ΔCC and QCC theories are implemented and compared with configuration-interaction (CI) and equation-of-motion coupled-cluster (EOM-CC) theories through octuple excitations and with ΔMP and MBGF theories up to the nineteenth order. An algebraic, optimal-scaling algorithm of the ΔCC theory is computer-synthesized at the levels of single excitations (ΔCCS) and of single and double excitations (ΔCCSD). As a result, the order of performance is QCC ≈ ΔCC > EOM-CC > CI at the same order or QCC ≈ ΔCC > ΔMP > MBGF at the same cost scaling.

Hirata, So [University of Illinois at Urbana-Champ↗

DOE OSTI2026

Optimized Gear Selection to Maximize Energy Savings in Electric Traction Drives for Medium and Heavy Duty Vehicles

Multi‑gear transmission systems are commonly used in electric traction drives for medium and heavy‑duty vehicles, while most passenger‑vehicle electric drivetrains rely on a single fixed ratio to reduce cost, weight, and complexity. Using multiple gear ratios can enable downsizing of the motor and inverter while still meeting performance requirements. Additionally, appropriately chosen ratios allow the motor to operate more frequently in high‑efficiency regions, improving overall energy usage and reducing operating costs over the drive cycle. This paper presents a systematic approach for selecting optimal gear ratios for electric drive systems. A neural‑network model is first developed to represent motor losses across the full torque–speed range using data generated from finite element analysis. This model enables fast, accurate evaluation of motor efficiency under varying operating conditions. A genetic‑algorithm‑based optimization framework is then applied to identify gear ratios that maximize energy cost savings over the drive cycle, with the resulting optimal ratios stored for real‑time implementation.

Gadiyar, Nishanth [ORNL] (ORCID:0000000348267524)↗

DOE OSTI2024

A Generation-Storage Coordination Dispatch Strategy for Power System Based on Causal Reinforcement Learning

In the backdrop of global energy transformation, power systems integrating high proportions of renewable energy sources are facing unprecedented challenges in operational stability and dispatch efficiency. To address these challenges, this study introduces a generation-storage coordination real-time dispatch strategy based on Causal Power System Dynamic Reinforcement Learning (CPSDRL). Diverging from traditional reinforcement learning approaches, CPSDRL innovatively incorporates causal inference within the state prediction model - the crux of model-based reinforcement learning - thereby establishing the Power Causal Dynamic Model (PCDM). Assisted by the prior knowledge of power systems, the model significantly enhances prediction accuracy and reliability through a two-stage training process. Utilizing PCDM, this study further applies a direct policy search algorithm to optimize the real-time dispatch strategy. Experimental results indicate that the proposed method improves the stability of generation-storage coordination real-time dispatch and exhibits competitive advantages in sample efficiency and computational speed, compared to traditional model-based and model-free reinforcement learning algorithms. This method is expected to enhance the practicality and adaptability of causal reinforcement learning techniques in power system scheduling and control.

causal reinforcement learning↗

DOE OSTI2020

Cooperative Load Scheduling for Multiple Aggregators Using Hierarchical ADMM

Demand response (DR) serves an important role in improving the efficiency and stability of power systems. In recent years, with advances in communication and smart device technologies, many aggregators have emerged to facilitate end customer participation in DR programs. These aggregators, equipped with customized optimal control algorithms, are capable of providing various grid services. Among them is load scheduling during DR events, namely following a load signal provided by the utility company while minimizing overall customer discomfort. However, as the number of aggregators keeps increasing, it becomes challenging for utility companies to conduct load scheduling for multiple aggregators and generate reference signals for each of them. This paper proposes an optimization framework using hierarchical alternating direction method of multipliers (H-ADMM) to optimally generate load following signals for multiple aggregators. Under this framework, utility and multiple aggregators work in a cooperative manner, aiming at minimizing an overall system cost from different levels of the power system hierarchy, while protecting user privacy. A case study has been conducted in a system with multiple aggregators, based on control of HVAC loads. Experimental results validate the effectiveness of the proposed algorithm.

ADMM↗

DOE OSTI2020

Cooperative Load Scheduling for Multiple Aggregators Using Hierarchical ADMM

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Cooperative Load Scheduling for Multiple Aggregators Using Hierarchical ADMM: Preprint

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Interaction networks for the identification of boosted H → $b\overline b$ decays

We develop an algorithm based on an interaction network to identify high-transverse-momentum Higgs bosons decaying to bottom quark-antiquark pairs and distinguish them from ordinary jets that reflect the configurations of quarks and gluons at short distances. The algorithm's inputs are features of the reconstructed charged particles in a jet and the secondary vertices associated with them. Describing the jet shower as a combination of particle-to-particle and particle-to-vertex interactions, the model is trained to learn a jet representation on which the classification problem is optimized. The algorithm is trained on simulated samples of realistic LHC collisions, released by the CMS Collaboration on the CERN Open Data Portal. The interaction network achieves a drastic improvement in the identification performance with respect to state-of-the-art algorithms.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Data-driven learning of nonlocal models: from high-fidelity simulations to constitutive laws

We show that machine learning can improve the accuracy of simulations of stress waves in one-dimensional composite materials. We propose a data-driven technique to learn nonlocal constitutive laws for stress wave propagation models. The method is an optimization-based technique in which the nonlocal kernel function is approximated via Bernstein polynomials. The kernel, including both its functional form and parameters, is derived so that when used in a nonlocal solver, it generates solutions that closely match high-fidelity data. The optimal kernel therefore acts as a homogenized nonlocal continuum model that accurately reproduces wave motion in a smaller-scale, more detailed model that can include multiple materials. We apply this technique to wave propagation within a heterogeneous bar with a periodic microstructure. Several one-dimensional numerical tests illustrate the accuracy of our algorithm. The optimal kernel is demonstrated to reproduce high-fidelity data for a composite material in applications that are substantially different from the problems used as training data.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Optimization of a Residential Air Source Heat Pump using Refrigerants with GWP <150 for Improved Performance and Reduced Emission

Using low-GWP refrigerants can reduce the Green House Gas (GHG) emission of heat pump systems. Heat exchangers and compressors are the key components and have a prominent impact on system performance, significant research is devoted to reducing the cost of the heat exchangers while achieving the same or better system performance with refrigerant charge reduction.To better understand the environmental impacts of optimized systems with low-GWP refrigerants, Life Cycle Climate Performance (LCCP) evaluation method was used to evaluate the direct and indirect emissions of the system over the course of its lifetime from manufacturing to disposal. The DOE/ORNL Heat Pump Design Model (HPDM) is used to evaluate the performance of heat pumps. Multi-objective optimizations using Particle Swarm Optimization (PSO) algorithm are performed on a 3-ton R410A residential air source heat pump on market. Seven R410A alternatives, i.e., R32, R454B, R454C, R455A, R457A, R1234yf and R1234ze(E) are investigated. The last five fluids have GWP lower than 150.As a result, 5.5%-12.8% seasonal energy efficiency ratio 2 (SEER2) improvement is achieved, and the optimized systems reduce life cycle CO2 emission by 8.5%-28.6% with GWP lower than 150 refrigerants. The optimal heat exchangers can fit into the original R410A fan-coil units; therefore, the proposed design method establishes a production and installation path to produce cost-effective low-GWP heat pumps easily accepted by end users.

Li, Zhenning↗

DOE OSTI2024

SNNVis: Visualizing Graph Embedding of Evolutionary Optimization for Spiking Neural Networks

While Spiking Neural Networks (SNNs) show a lot of promise, it is difficult to optimize them because applying traditional gradient-based optimization techniques is difficult. Even though evolutionary algorithms (EAs) have been shown to promise to optimize SNNs, understanding the relationship between evolving the characteristics of SNNs and their performance to improve the optimization algorithm is challenging because of the complex characteristics and huge population size. We propose visual analytics with novel graph embedding for evolutionary SNNs to address the challenges. While existing graph embedding techniques have limitations in preserving the specific features of the nodes and edges, our approach maintains them. Also, we develop visual analytics for understanding the relationship between the network performance and the features of nodes and edges and exploring and analyzing the evolving SNNs to build insights into improving the EA.

Chae, Junghoon [ORNL] (ORCID:0000000206016746)↗

DOE OSTI2025

Data-Enabled Fusion Technology (Final Scientific/Technical Report)

Advancing Scientific Understanding in Fusion Energy and Machine Learning This research represented a significant step forward in machine learning (ML) applications for fusion energy experiments. The project integrated advanced data-driven modeling, optimization techniques, and artificial intelligence to enhance the predictive capabilities and operational efficiency of plasma-based fusion systems. Specifically, tasks focused on ML-enhanced diagnostics, operator guidance tools, and predictive modeling helped improve the ability to interpret complex fusion experiments. Key areas of advancement included: 1) data-driven plasma control, i.e., using ML algorithms to optimize experimental conditions and classify plasma behaviors based on historical data; 2) spectroscopy and diagnostics, i.e., applying AI models to extract previously inaccessible insights from experimental spectroscopy data; and 3) configuration mapping and operator guidance, i.e., developing a predictive framework to assist scientists in identifying the most effective experimental parameters, reducing reliance on manual adjustments. By refining these ML-driven techniques, the project contributed to the broader scientific community’s understanding of plasma dynamics and fusion energy viability. Technical Effectiveness and Economic Feasibility The methods investigated demonstrated high technical effectiveness, as reflected in milestones assessing the predictive accuracy, performance, and optimization of fusion configurations. The development of an Operator Guidance Tool (OGT), for example, led to more precise control of plasma conditions by learning from experimental data and offering real-time adjustments. From an economic standpoint, DeFT provided: 1) the ability to reduce trial-and-error experimentation, which lowered operational costs; 2) improved data interpretation methods, which enabled more efficient resource allocation in large-scale fusion research projects; and 3) the automation of key diagnostic tasks, which reduced manual labor and human error, increasing overall efficiency. 13 The final assessments of predictive models and optimization strategies demonstrated that these approaches were scalable and could be implemented across multiple fusion energy research programs. Public Benefit and Societal Impact This project contributed directly to the broader goal of achieving sustainable and commercially viable fusion energy, which had profound implications for clean energy production and climate change mitigation. The integration of AI-driven solutions into fusion research: 1) sped up scientific discovery, accelerating progress towards achieving energy breakthroughs; 2) reduced the cost of experimentation, making fusion research more accessible; and 3) provided a framework for future AI applications in high-energy physics, benefiting adjacent fields like space exploration, material science, and renewable energy. Additionally, by fostering collaborations between AI researchers and plasma physicists, this project promoted interdisciplinary innovation that could lead to broader applications beyond fusion research.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗