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DOE OSTI2024

On the emerging potential of quantum annealing hardware for combinatorial optimization

Abstract Over the past decade, the usefulness of quantum annealing hardware for combinatorial optimization has been the subject of much debate. Thus far, experimental benchmarking studies have indicated that quantum annealing hardware does not provide an irrefutable performance gain over state-of-the-art optimization methods. However, as this hardware continues to evolve, each new iteration brings improved performance and warrants further benchmarking. To that end, this work conducts an optimization performance assessment of D-Wave Systems’ Advantage Performance Update computer, which can natively solve sparse unconstrained quadratic optimization problems with over 5,000 binary decision variables and 40,000 quadratic terms. We demonstrate that classes of contrived problems exist where this quantum annealer can provide run time benefits over a collection of established classical solution methods that represent the current state-of-the-art for benchmarking quantum annealing hardware. Although this work does not present strong evidence of an irrefutable performance benefit for this emerging optimization technology, it does exhibit encouraging progress, signaling the potential impacts on practical optimization tasks in the future.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2024

Optimized Viewing Techniques to Minimize Radiation Damage From X-ray Imaging Systems

X-ray inspection of ball grid arrays (BGAs) is typically performed at one or more viewing angles to examine adhesion sites for errors such as voids, joint cracking, or head-in-pillow. During this inspection process, the cir cuit board assembly is subject to ionizing radiation exposure, which can cause trapped charge within oxide layers of semiconductor devices. Some x-ray machines allow for programmable inspection routines, which could be used to optimize radiation exposure to semiconductor components. Using Monte Carlo methods, x-ray inspection of a BGA was simulated to determine a range of acceptable viewing angles. Dose rates to circuit board components were estimated at each inspection angle to determine the view resulting in optimized radiation exposure. Results showed that for each BGA, the maximum unobstructed viewing times without exceeding a 5 Gy dose limit to a single part ranged from 82 to 94 minutes. Using a radiation cost function method, optimized viewing across all components was found. Here, it was observed that for a consistent dose limit applied to silicon-based components, performing inspection with BGAs facing the x-ray source was optimal. A third method was applied, assigning individual dose limits based on empirical data from the NASA Goddard Space Flight Center radiation database. This method showed that optimized viewing maximizes the distance between the radiation source and highly sensitive components. It was also observed that cumulative effects from viewing two BGAs will influence viewing angles, causing the optimal view of one BGA to exist nearly 180° from the other.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

Consequential improvement acquisition function for efficient multi-fidelity Bayesian optimization

Abstract Surrogate-based Bayesian optimization has been widely applied in design optimization to increase sampling efficiency. However, the cost for each evaluation of the objective function can still be very high when physical experiments or large-scale simulations are involved. Multi-fidelity Bayesian optimization is the new approach to further improve the sampling efficiency by reducing the number of expensive samples at the highest fidelity level and supplementing them with less expensive ones at low-fidelity levels. In this paper, a new consequential improvement (CI) acquisition function is proposed to allow for the simultaneous selection of the solution and the fidelity level in problems with a known hierarchy of fidelity levels. The new CI acquisition function incorporates the consequential effectiveness of objective improvement with the considerations of cost, accuracy, and validity differences between high- and low-fidelity samples in engineering practice. The new method of multi-fidelity Bayesian optimization based on the CI is demonstrated with several analytical and simulation-based design examples. In the simulation-based design optimization example, the results show that the CI acquisition function has a decisive advantage in the sampling efficiency over the other methods of multi-fidelity Bayesian optimization with simultaneous selection. The results indicate that the proposed method is particularly advantageous in solving high-dimensional problems and when large cost ratios between high- and low-fidelity evaluations exist and high-fidelity validation is mandatory. Furthermore, the method robustly avoids the prevalent issue of over sampling at low-fidelity levels.

Aydogdu, Ibrahim [Georgia Institute of Technology,↗

DOE OSTI2013

Optimal guidance law in quantum mechanics

Following de Broglie’s idea of a pilot wave, this paper treats quantum mechanics as a problem of stochastic optimal guidance law design. The guidance scenario considered in the quantum world is that an electron is the flight vehicle to be guided and its accompanying pilot wave is the guidance law to be designed so as to guide the electron to a random target driven by the Wiener process, while minimizing a cost-to-go function. After solving the stochastic optimal guidance problem by differential dynamic programming, we point out that the optimal pilot wave guiding the particle’s motion is just the wavefunction Ψ(t,x), a solution to the Schrödinger equation; meanwhile, the closed-loop guidance system forms a complex state–space dynamics for Ψ(t,x), from which quantum operators emerge naturally. Quantum trajectories under the action of the optimal guidance law are solved and their statistical distribution is shown to coincide with the prediction of the probability density function Ψ{sup ∗}Ψ. -- Highlights: •Treating quantum mechanics as a pursuit-evasion game. •Reveal an interesting analogy between guided flight motion and guided quantum motion. •Solve optimal quantum guidance problem by dynamic programming. •Gives a formal proof of de Broglie–Bohm’s idea of a pilot wave. •The optimal pilot wave is shown to be a wavefunction solved from Schrödinger equation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Optimizing Distributed Energy Resources and building retrofits with the strategic DER-CAModel

The pressuring need to reduce the import of fossil fuels as well as the need to dramatically reduce CO 2 emissions in Europe motivated the European Commission (EC) to implement several regulations directed to building owners. Most of these regulations focus on increasing the number of energy efficient buildings, both new and retrofitted, since retrofits play an important role in energy efficiency. Overall, this initiative results from the realization that buildings will have a significant impact in fulfilling the 20/20/20-goals of reducing the greenhouse gas emissions by 20%, increasing energy efficiency by 20%, and increasing the share of renewables to 20%, all by 2020. The Distributed Energy Resources Customer Adoption Model (DER-CAM) is an optimization tool used to support DER investment decisions, typically by minimizing total annual costs or CO 2 emissions while providing energy services to a given building or microgrid site. This document shows enhancements made to DER-CAM to consider building retrofit measures along with DER investment options. Specifically, building shell improvement options have been added to DER-CAM as alternative or complementary options to investments in other DER such as PV, solar thermal, combined heat and power, or energy storage. The extension of the mathematical formulation required by the new features introduced in DER-CAM is presented and the resulting model is demonstrated at an Austrian Campus building by comparing DER-CAM results with and without building shell improvement options. Strategic investment results are presented and compared to the observed investment decision at the test site. Results obtained considering building shell improvement options suggest an optimal weighted average U value of about 0.53 W/(m 2 K) for the test site. This result is approximately 25% higher than what is currently observed in the building, suggesting that the retrofits made in 2002 were not optimal. Furthermore, the results obtained with DER-CAM illustrate the complexity of interactions between DER and passive measure options, showcasing the need for a holistic optimization approach to effectively optimize energy costs and CO 2 emissions. Lastly, the simultaneous optimization of building shell improvements and DER investments enables building owners to take one step further towards nearly zero energy buildings (nZEB) or nearly zero carbon emission buildings (nZCEB), and therefore support the 20/20/20 goals.

25 ENERGY STORAGE↗

DOE OSTI2023

Incorporation of market signals for the optimal design of post combustion carbon capture systems

Recent studies have shown that fossil generators equipped with post-combustion carbon capture (PCC) systems are needed to reduce the cost of deep decarbonization. Such generators need to be flexible and responsive to grid conditions, particularly in a high variable renewable energy (VRE) environment. In this work, we evaluate the net present value (NPV) of retrofitting an existing natural gas combined cycle (NGCC) unit with a flexible PCC system while incorporating market signals from a high VRE grid. We use our industrial partner’s NGCC configuration as representative of existing NGCC units and Svante’s rapid-temperature swing adsorption (TSA) for PCC. Because of its ability to rapidly startup/shutdown and ramp-up/ramp-down, the chosen capture technology is very attractive for load-following operations. For a given set of market signals, we formulate a two-stage stochastic multi-period optimization problem, under the price-taker assumption, to simultaneously optimize the design of the capture system and operation of the entire plant. Rigorous models for the NGCC unit, PCC system, and compression system are developed using commercial process simulators and validated with either plant or vendor data. For computational tractability, we develop surrogate/reduced-order models for use in the optimization problem. The surrogate model for the NGCC plant is constructed by linearizing the rigorous dynamic model at 75% load, while data-driven nonlinear surrogate models for the capture and compression systems are constructed using simulation data from the rigorous models. The optimization problem, formulated as a mixed integer bilinear program, is implemented in the IDAES® integrated platform and solved to global optimality using Gurobi 9.5. Using this formulation, we determine the profitability of retrofitting an existing NGCC unit with the chosen capture system for multiple regions in the U.S. under two scenarios with different carbon prices. Importantly, the results show that the optimal decision strongly depends on the region and on the carbon price, thereby demonstrating the importance of the inclusion of market signals in the design process.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2018

Field evaluation of performance of HVAC optimization system in commercial buildings

Smart new building technologies that offer continuous dynamic optimization of Heating, Ventilation, and Air Conditioning (HVAC) control hold promise to advance building operations for efficiency and grid response. These technologies use data from the control system to determine the analytically optimal setpoints, and then write back the optimal setpoints into the control system to minimize system energy consumption or costs. There are limited studies documenting field validations of these technologies. This paper presents the results from a long-term field evaluation of a model-predictive HVAC optimization system that installed in four commercial buildings. Energy savings analysis was conducted based on pre/post submetered energy use. Across the cohort of evaluation sites, HVAC savings following the implementation of the optimization system were mixed, ranging from 0–9%. Analysis of site operational data showed that occupant comfort was neither positively nor negatively impacted. Key technology adoption considerations and recommendations are summarized in the paper. The technology performs best when HVAC systems are in good working condition, and can be exercised to achieve the full range of its optimized setpoints–however it may not provide extensive additional savings over cases where best practice sequences of operation and reset strategies are already comprehensively implemented.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Optimizing district energy systems by integrating Borehole Thermal Energy Storage Using a Mixed-Integer Linear Programming g-function framework with a Multi-Timescale Rolling Horizon method

Shallow geothermal has gained increasing attention in recent years; however, a reliable framework for its accurate incorporation into large-scale energy system optimization remains lacking. This study proposes a Mixed-Integer Linear Programming (MILP) framework combined with the g-function approach to integrate Borehole Thermal Energy Storage (BTES) technology into energy system optimization. Validation against a Modelica-based reservoir network simulation demonstrates that the proposed framework effectively captures the ground thermal response under varying energy loads and accurately estimates the borefield energy supply. To enhance scalability, a Rolling Horizon with Multi-Timescale (RH-MTS) method is further introduced, reducing computational time by 73 % for the 1-year optimization model with only minor loss of optimality. The framework is demonstrated through the case study of the UC Berkeley campus. Results indicate that BTES is a cost-effective and low-carbon solution: two borefields comprising 382 boreholes can meet 8.0 % and 6.6 % of the total campus heating and cooling demand, respectively, at an average energy rate of 0.70–0.77 USD/kWh and carbon intensity of 0.54 kg-CO2/kWh. Short-term analysis reveals a 35%–65% decline in BTES energy flow after 3–6 months of continuous heating/cooling operation, while long-term simulation shows that annual energy production of BTES can vary by up to 12.0 % after four years before stabilizing. Overall, this study develops a novel optimization framework that couples physics-based g-function method with MILP optimization framework, thereby advancing methodological development for shallow-geothermal integration and providing actionable guidance for BTES deployment in district-energy systems.

Yang, Jiahui↗

DOE OSTI2026

Optimization-based approaches to control of connected and automated vehicles: Principles, complexities, applications, challenges, and outlook

Safe and optimal motion control for connected and automated vehicles (CAVs) poses a fundamental optimization challenge at the intersection of system complexity, environmental uncertainty, and stringent real-time constraints. Existing surveys address this challenge in isolation – focusing either on specific control techniques or individual uncertainty sources – without providing a unified framework that characterizes the trade-offs among computational tractability, performance verifiability, and adaptive generalization across paradigms. This review addresses that gap by presenting a cohesive analytical framework concentrated on the decision-making and trajectory optimization layers of the CAV autonomy stack. We systematically analyze three major optimization paradigms – first-principles model-based optimization, data-driven methods, and hybrid synergistic architectures – evaluating each against four core complexity axes: problem formulation, constraint handling, optimality guarantees, and robustness. Key applications including platooning, trajectory planning, collision avoidance, and cooperative control are examined to reveal recurring methodological patterns and critical operational constraints that limit real-world performance. Our synthesis identifies verifiable hybrid architectures, incentive-aligned multi-agent cooperation, and hardware-algorithm co-design as the defining research frontiers, and distills a targeted agenda for developing CAV control systems that are simultaneously safe, computationally efficient, and deployable in the full complexity of real-world traffic environments.

Muzahid, Abu Jafar Md [University of Tennessee, Kn↗

DOE OSTI2026

Evaluation and optimization of flow boiling frictional pressure drop correlations using the data from traditional and next-generation refrigerants in a micro-fin tube

This study presents an experimental evaluation and optimization of flow boiling frictional pressure drop correlations for conventional and next-generation refrigerants in a horizontal micro-fin tube, with particular emphasis on the newly emerging refrigerant blends R-454C and R-455A, for which pressure-drop data in enhanced tubes remain limited. Experiments were conducted with R-410A, R-454C, R-455A, R-134a, R-1234yf, and R-1234ze(E) in a copper micro-fin tube with an inner diameter of 8.468 mm, over mass fluxes ranging from 100 to 300 kg/(m²·s) depending on the refrigerant, and evaporation temperatures of 7, 12, and 14 °C. Frictional pressure gradients were determined from measured total pressure drops after subtracting acceleration pressure drop, and the resulting database was used to assess four existing models: Kuo and Wang (1996), Cavallini et al. (1997), Goto et al. (2001), and Diani et al. (2014). The measured frictional pressure gradient increased with vapor quality and mass flux for all refrigerants and increased further at lower evaporation temperatures, with the overall trend strongly related to liquid viscosity. Among the four correlations, the Goto et al. (2001) model provided the best overall agreement with the measured data before optimization. To further improve prediction accuracy, the Kuo and Wang (1996) and Goto et al. (2001) models were optimized using the complete experimental database. After optimization, both models reduced the overall mean absolute deviation to below 15%, while the optimized Goto et al. (2001) model maintained the best and most consistent overall performance. The results provide new pressure-drop data for next-generation refrigerants and demonstrate that parameter optimization can significantly enhance the applicability of existing micro-fin-tube correlations.

Hu, Yifeng [ORNL] (ORCID:0000000242875185)↗

DOE OSTI2017

An optimization model for collection, haul, transfer, treatment and disposal of infectious medical waste: Application to a Greek region

Highlights: • We developed an optimization model to minimize cost of infectious waste management. •Two different software were used for model solution. • Model optimizes locations and capacities of treatment plants and transfer stations. • The higher percentage of total cost was due to construction of the treatment plant. • Sensitivity analysis with respect to fuel cost and waste production was conducted. - Abstract: The objective of this work was to develop an optimization model to minimize the cost of a collection, haul, transfer, treatment and disposal system for infectious medical waste (IMW). The model calculates the optimum locations of the treatment facilities and transfer stations, their design capacities (t/d), the number and capacities of all waste collection, transport and transfer vehicles and their optimum transport path and the minimum IMW management system cost. Waste production nodes (hospitals, healthcare centers, peripheral health offices, private clinics and physicians in private practice) and their IMW production rates were specified and used as model inputs. The candidate locations of the treatment facilities, transfer stations and sanitary landfills were designated, using a GIS-based methodology. Specifically, Mapinfo software with exclusion criteria for non-appropriate areas was used for siting candidate locations for the construction of the treatment plant and calculating the distance and travel time of all possible vehicle routes. The objective function was a non-linear equation, which minimized the total collection, transport, treatment and disposal cost. Total cost comprised capital and operation costs for: (1) treatment plant, (2) waste transfer stations, (3) waste transport and transfer vehicles and (4) waste collection bins and hospital boxes. Binary variables were used to decide whether a treatment plant and/or a transfer station should be constructed and whether a collection route between two or more nodes should be followed. Microsoft excel software was used as installation platform of the optimization model. For the execution of the optimization routine, two completely different software were used and the results were compared, thus, resulting in higher reliability and validity of the results. The first software was Evolver, which is based on the use of genetic algorithms. The second one was Crystal Ball, which is based on Monte Carlo simulation. The model was applied to the Region of East Macedonia – Thrace in Greece. The optimum solution resulted in one treatment plant located in the sanitary landfill area of Chrysoupolis, required no transfer stations and had a total management cost of 38,800 €/month or 809 €/t. If a treatment plant is sited in the most eastern part of the Region, i.e., the industrial area of Alexandroupolis, the optimum solution would result in a transfer station of 23 m{sup 3}, located near Kavala General Hospital, and a total cost of 39,800 €/month or 831 €/t. A sensitivity analysis was conducted and two alternative scenarios were optimized. In the first scenario, a 15% rise in fuel cost and in the second scenario a 25% rise in IMW production were considered. At the end, a cost calculation in €/t/km for every type of vehicle used for haul and transfer was conducted. Also, the cost of the whole system was itemized and calculated in €/t/km and €/t. The results showed that the higher percentage of the total cost was due to the construction of the treatment plant.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Improved performance of stellarator coil design optimization

Following up on earlier work which demonstrated an improved numerical stellarator coil design optimization performance by the use of stochastic optimization (Lobsien et al., Nucl. Fusion, vol. 58 (10), 2018, 106013), it is demonstrated here that significant further improvements can be made – lower field errors and improved robustness – for a Wendelstein 7-X test case. This is done by increasing the sample size and applying fully three-dimensional perturbations, but most importantly, by changing the design sequence in which the optimization targets are applied: optimization for field error is conducted first, with coil shape penalties only added to the objective function at a later step in the design process. A robust, feasible coil configuration with a local maximum field error of 3.66 % and an average field error of 0.95 % is achieved here, as compared to a maximum local field error of 6.08 % and average field error of 1.56 % found in our earlier work. These new results are compared to those found without stochastic optimization using the FOCUS and ONSET suites. The relationship between local minima in the optimization space and coil shape penalties is also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Global stochastic optimization of stellarator coil configurations

In the construction of a stellarator, the manufacturing and assembling of the coil system is a dominant cost. These coils need to satisfy strict engineering tolerances, and if those are not met the project could be cancelled as in the case of the National Compact Stellarator Experiment (NCSX) project. Therefore, our goal is to find coil configurations that increase construction tolerances without compromising the performance of the magnetic field. In this paper, we develop a gradient-based stochastic optimization model which seeks robust stellarator coil configurations in high dimensions. In particular, we design a two-step method: first, we perform an approximate global search by a sample efficient trust-region Bayesian optimization; second, we refine the minima found in step one with a stochastic local optimizer. To this end, we introduce two stochastic local optimizers: BFGS applied to the sample average approximation; and Adam, equipped with a control variate for variance reduction. Numerical simulations performed on a W7-X-like coil configuration demonstrate that our global optimization approach finds a variety of promising local solutions at less than 0.1% of the cost of previous work, which considered solely local stochastic optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Optimization of nonlinear turbulence in stellarators

We present new stellarator equilibria that have been optimized for reduced turbulent transport using nonlinear gyrokinetic simulations within the optimization loop. The optimization routine involves coupling the pseudo-spectral GPU-native gyrokinetic code GX with the stellarator equilibrium and optimization code DESC . Since using GX allows for fast nonlinear simulations, we directly optimize for reduced nonlinear heat fluxes. To handle the noisy heat flux traces returned by these simulations, we employ the simultaneous perturbation stochastic approximation (SPSA) method that only uses two objective function evaluations for a simple estimate of the gradient. We show several examples that optimize for both reduced heat fluxes and good quasi-symmetry as a proxy for low neoclassical transport. Finally, we run full transport simulations using the T3D stellarator transport code to evaluate the changes in the macroscopic profiles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Coil optimization for quasi-helically symmetric stellarator configurations

Filament-based coil optimizations are performed for several quasi-helical stellarator configurations, beginning with the one from Landreman & Paul ( Phys. Rev. Lett. , vol. 128, 2022, 035001), demonstrating that precise quasi-helical symmetry can be achieved with realistic coils. Several constraints are placed on the shape and spacing of the coils, such as low curvature and sufficient plasma–coil distance for neutron shielding. The coils resulting from this optimization have a maximum curvature 0.8 times that of the coils of the Helically Symmetric eXperiment (HSX) and a mean squared curvature 0.4 times that of the HSX coils when scaled to the same plasma minor radius. When scaled up to reactor size and magnetic field strength, no fast particle losses were found in the free-boundary configuration when simulating 5000 alpha particles launched at $3.5\,\mathrm {MeV}$ on the flux surface with a normalized toroidal flux of $s=0.5$ . An analysis of the tolerance of the coils to manufacturing errors is performed using a Gaussian process model, and the coils are found to maintain low particle losses for smooth, large-scale errors up to amplitudes of approximately $0.15\,\mathrm {m}$ . Another coil optimization is performed for the Landreman–Paul configuration with the additional constraint that the coils are purely planar. Visual inspection of the Poincaré plot of the resulting magnetic field-lines reveal that the planar modular coils alone do a poor job of reproducing the target equilibrium. Additional non-planar coil optimizations are performed for the quasi-helical configuration with $5\,\%$ volume-averaged plasma beta from Landreman et al. ( Phys. Plasma , vol. 29, issue 8, 2022, 082501), and a similar configuration also optimized to satisfy the Mercier criterion. The finite beta configurations had larger fast-particle losses, with the free-boundary Mercier-optimized configuration performing the worst, losing approximately $5.5\,\%$ of alpha particles launched at $s=0.5$ .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Classical Optimal Control for Energy Minimization Based On Diffeomorphic Modulation under Observable-Response-Preserving Homotopy

In this work, we introduce the so-called “Classical Optimal Control Optimization” (COCO) method for global energy minimization based on the implementation of the diffeomorphic modulation under observable-response-preserving homotopy (DMORPH) gradient algorithm. A probe particle with time-dependent mass $m(t;β)$ and dipole $μ(r,t;β)$ is evolved classically on the potential energy surface $V(r)$ coupled to an electric field $E(t;β)$, as described by the time-dependent density of states represented on a grid, or otherwise as a linear combination of Gaussians generated by the k-means clustering algorithm. Control parameters $β$ defining $m(t;β), μ(r,t;β),$ and $E(t;β)$ are optimized by following the gradients of the energy with respect to $β,$ adapting them to steer the particle toward the global minimum energy configuration. We find that the resulting COCO algorithm is capable of resolving near-degenerate states separated by large energy barriers and successfully locates the global minima of golf potentials on flat and rugged surfaces, previously explored for testing quantum annealing methodologies and the quantum optimal control optimization (QuOCO) method. Preliminary results show successful energy minimization of multidimensional Lennard-Jones clusters. Beyond the analysis of energy minimization in the specific model systems investigated, we anticipate COCO should be valuable for solving minimization problems in general, including optimization of parameters in applications to machine learning and molecular structure determination.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Fast Bayesian optimization of Needle-in-a-Haystack problems using zooming memory-based initialization (ZoMBI)

Abstract Needle-in-a-Haystack problems exist across a wide range of applications including rare disease prediction, ecological resource management, fraud detection, and material property optimization. A Needle-in-a-Haystack problem arises when there is an extreme imbalance of optimum conditions relative to the size of the dataset. However, current state-of-the-art optimization algorithms are not designed with the capabilities to find solutions to these challenging multidimensional Needle-in-a-Haystack problems, resulting in slow convergence or pigeonholing into a local minimum. In this paper, we present a Zooming Memory-Based Initialization algorithm, entitled ZoMBI, that builds on conventional Bayesian optimization principles to quickly and efficiently optimize Needle-in-a-Haystack problems in both less time and fewer experiments. The ZoMBI algorithm demonstrates compute time speed-ups of 400× compared to traditional Bayesian optimization as well as efficiently discovering optima in under 100 experiments that are up to 3× more highly optimized than those discovered by similar methods.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Closed-loop optimization of fast-charging protocols for batteries with machine learning

Simultaneously optimizing many design parameters in time-consuming experiments causes bottlenecks in a broad range of scientific and engineering disciplines. One such example is process and control optimization for lithium-ion batteries during materials selection, cell manufacturing and operation. A typical objective is to maximize battery lifetime; however, conducting even a single experiment to evaluate lifetime can take months to years. Furthermore, both large parameter spaces and high sampling variability necessitate a large number of experiments. As such, the key challenge is to reduce both the number and the duration of the experiments required. Here we develop and demonstrate a machine learning methodology to efficiently optimize a parameter space specifying the current and voltage profiles of six-step, ten-minute fast-charging protocols for maximizing battery cycle life, which can alleviate range anxiety for electric-vehicle users. We combine two key elements to reduce the optimization cost: an early-prediction model, which reduces the time per experiment by predicting the final cycle life using data from the first few cycles, and a Bayesian optimization algorithm, which reduces the number of experiments by balancing exploration and exploitation to efficiently probe the parameter space of charging protocols. Using this methodology, we rapidly identify high-cycle-life charging protocols among 224 candidates in 16 days (compared with over 500 days using exhaustive search without early prediction), and subsequently validate the accuracy and efficiency of our optimization approach. Our closed-loop methodology automatically incorporates feedback from past experiments to inform future decisions and can be generalized to other applications in battery design and, more broadly, other scientific domains that involve time-intensive experiments and multi-dimensional design spaces.

25 ENERGY STORAGE↗