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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Mixed-Integer Linear Programming Formulation with Embedded Machine Learning Surrogates for the Design of Chemical Process Families

In previous work, we introduced process family design. The main idea is to design a platform of common elements, and, allowing us to capture additional cost savings, simultaneously design a family of processes, and reducing both engineering and deployment timelines. We formulate this as an optimization problem, specifically a nonlinear generalized disjunctive program (GDP). We have proposed two approaches for reformulating and solving this problem: one based on full-discretization of the design space and one that uses Machine Learning (ML) surrogates to replace the nonlinear process models. Using ML surrogates to predict required system costs and performance indicators allows us to reformulate the nonlinearities in the GDP generate an efficient MILP formulation. In this work, we apply the ML surrogate approach to two case studies. One case study involves designing a family of carbon capture systems to cover a set of different flue gas flow rates and inlet CO 2 concentrations, where we consider the absorber and stripper as common unit module types. The second case study focuses on a water-desalination process, where we design a family of these processes for a variety of salt concentrations and flow rates. In both of these case studies, we demonstrate a scalable optimization approach that enables the design of multiple processes simultaneously, reducing the time-to-market and overall costs by maximizing the cost savings due to both economies of scale and economies of numbers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Planning Amidst Uncertainty: Identifying Core CCS Infrastructure Robust to Storage Uncertainty

Carbon Capture and Storage (CCS) is a critical technology for reducing anthropogenic CO2 emissions, but its large-scale deployment is complicated by uncertainties in geological storage performance. These uncertainties pose significant financial and operational risks, as underperforming storage sites can lead to costly infrastructure modifications, inefficient pipeline routing, and economic shortfalls. To address this challenge, we propose a novel optimization workflow that is based on mixed-integer linear programming and explicitly integrates probabilistic modeling of storage uncertainty into CCS infrastructure design. This workflow generates multiple infrastructure scenarios by sampling storage capacity distributions, optimally solving each scenario using a mixed-integer linear programming model, and aggregating results into a heatmap to identify core infrastructure components that have a low likelihood of underperforming. A risk index parameter is introduced to balance trade-offs between cost, CO2 processing capacity, and risk of underperformance, allowing stakeholders to quantify and mitigate uncertainty in CCS planning. Applying this workflow to a CCS dataset from the US Department of Energy’s Carbon Utilization and Storage Partnership project reveals key insights into infrastructure resilience. Reducing the risk index from 15% to 0% is observed to lead to an 83.7% reduction in CO2 processing capacity and a 77.1% decrease in project profit, quantifying the trade-off between risk tolerance and project performance. Furthermore, our results highlight critical breakpoints, where small adjustments in the risk index produce disproportionate shifts in infrastructure performance, providing actionable guidance for decision-makers. Unlike prior approaches that aimed to cheaply repair underperforming infrastructure, our workflow constructs robust CCS networks from the ground up, ensuring cost-effective infrastructure under storage uncertainty. These findings demonstrate the practical relevance of incorporating uncertainty-aware optimization into CCS planning, equipping decision-makers with a tool to make informed project planning decisions.

Olson, Daniel↗
DOE OSTI2025

Machine-Learned Force Field for Molecular Dynamics Simulations of Nonequilibrium Ammonia Synthesis on Iron Catalysts

Ammonia (NH 3 ) is one of the most important industrial chemicals. The conventional NH 3 synthesis method-the Haber–Bosch process-converts atmospheric nitrogen (N 2 ) into NH 3 using H 2 with an iron (Fe) catalyst. However, this process requires high pressures (100–200 atm) and temperatures (700–800 K) near thermal equilibrium. Recently, Fe-based nanocatalysts have been reported to produce promising NH 3 yields under atmospheric pressures and temperature-modulated nonequilibrium conditions. Understanding the mechanism of nonequilibrium catalysis with programmed temperature variation could help to optimize this fully electrified and less energy-intensive process. Although reactive molecular dynamics (RMD) simulations can be a useful tool to model nonequilibrium catalytic processes, they require the development of accurate force fields (i.e., interatomic potentials). Here, we present a machine-learned (ML) force field within the Deep Potential MD (DPMD) framework, trained using periodic density functional theory (DFT) calculations, to model NH 3 synthesis on Fe catalysts with various surface adsorbates such as *N, *H, *N 2 , *H 2 , *NH, *NH 2 , and *NH 3 . Here, we generated the DFT data from static models of elementary reactions on the most stable (110) surface of body-centered cubic Fe, which then were augmented by data from constant number of particles–volume–temperature (NVT) DFT-MD trajectories at various temperatures. Finally, we utilized the fully optimized ML force field to investigate reaction dynamics at an Fe(110) surface at linearly increasing temperatures using NVT-DPMD simulations. Our simulations indicate that pulsed temperature ramping could prove favorable for NH3 synthesis. For example, we conducted ramping under multiple sets of conditions: (i) from 900 to 1200 K over periods of 0.1–0.3 ns for Fe surfaces precovered with N or NH along with H; and (ii) from 300 to 600 K over 0.1–0.3 ns for Fe surfaces precovered with NH 3 . While our simulations so far are limited to short time scales (very rapid heating), these observations shed light on the mechanism of the high NH 3 synthesis rate achieved in a novel temperature-modulated nonequilibrium catalytic reactor using pulsed heating and cooling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Discovery of a Peptoid-Based Nanoparticle Platform for Therapeutic mRNA Delivery via Diverse Library Clustering and Structural Parametrization

Nanoparticle-mediated mRNA delivery has emerged as a promising therapeutic modality, but its growth is still limited by the discovery and optimization of effective and well-tolerated delivery strategies. Lipid nanoparticles containing charged or ionizable lipids are an emerging standard for in vivo mRNA delivery, so creating facile, tunable strategies to synthesize these key lipid-like molecules is essential to advance the field. Here, we generate a library of N-substituted glycine oligomers, peptoids, and undertake a multistage down-selection process to identify lead candidate peptoids as the ionizable component in our Nutshell nanoparticle platform. First, we identify a promising peptoid structural motif by clustering a library of >200 molecules based on predicted physical properties and evaluate members of each cluster for reporter gene expression in vivo. Then, the lead peptoid motif is optimized using design of experiments methodology to explore variations on the charged and lipophilic portions of the peptoid, facilitating the discovery of trends between structural elements and nanoparticle properties. We further demonstrate that peptoid-based Nutshells leads to expression of therapeutically relevant levels of an anti-respiratory syncytial virus antibody in mice with minimal tolerability concerns or induced immune responses compared to benchmark ionizable lipid, DLin-MC3-DMA. Through this work, we present peptoid-based nanoparticles as a tunable delivery platform that can be optimized toward a range of therapeutic programs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Adaptive PID Gain Scheduling Control for Hydropower Turbine Using Neural CDE and Stochastic Distribution Shaping

This paper introduces a gain-scheduling PID controller design strategy for hydroturbine frequency control mode. This scheme first uses real data to learn the nonlinear dynamics of the hydroturbine using neural controlled differential equations and then perturbs the obtained nonlinear system at different equilibrium points, based on which a static output feedback adaptive dynamic programming algorithm is then used to optimize the PID gains for each equilibrium point. Moreover, a continuous-time version of stochastic distribution control is proposed to further fine-tune the optimized PID gains. Finally, the controller is obtained by implementing linear interpolation between the optimized PID control gains. The simulation results show that the proposed gain-scheduling PID controller can control a larger range of operation points compared with the given fixed PID controller and the baseline method. Compared with the given fixed PID controller, the proposed gain-scheduling PID controller can regulate hydroturbine frequency against disturbances induced by power-load variation with over 50% less overshoot for some operation points.

13 HYDRO ENERGY↗
DOE OSTI2025

Enabling Efficient Sparse Computations using Linear Algebra Aware Compilers

This project developed the LAPIS compiler framework, built on the Multilevel Intermediate Representation (MLIR), to optimize sparse linear algebra operations and support performance portability across diverse architectures. The main innovation of LAPIS is the Kokkos dialect, which allows for lowering codes from a high productivity language to different architectures in an elegant way. The dialect also allows the conversion of lower-level MLIR code to C++ Kokkos code, facilitating the integration of scientific machine learning (SciML) models into applications. To extend LAPIS for distributed memory architectures, a new partition dialect was created to manage the distribution of sparse tensors and express communication patterns for sparse linear algebra operations. This dialect also supports the distributed execution of operators and includes algorithmic optimizations to minimize communication to improve performance. The project also demonstrates that MLIR can enable effective linear algebra-level optimizations, improving performance on different GPUs for both sparse and dense linear algebra kernels. Key applications of LAPIS include sparse linear algebra and graph kernels, TenSQL, a relational database management solution built on GraphBLAS, and the development of subgraph isomorphism and monomorphism kernels, showcasing performance portability. In summary, the LAPIS framework supports productivity, performance, portability, and distributed memory execution, while also enabling linear algebra-level optimizations that are challenging in traditional programming languages, with successful applications ranging from simple sparse linear algebra to complex graph kernels.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Federal Water Management Planning Manual

FEMP developed this Federal Water Management Planning Manual to provide a resource for designing a comprehensive water management program. The manual describes strategies to optimize water use at federal facilities, use water balance analysis methods, identify design elements and procurement best practices, and expand use of alternative water.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Generating Euler Diagrams Through Combinatorial Optimization

Abstract Can a given set system be drawn as an Euler diagram? We present the first method that correctly decides this question for arbitrary set systems if the Euler diagram is required to represent each set with a single connected region. If the answer is yes, our method constructs an Euler diagram. If the answer is no, our method yields an Euler diagram for a simplified version of the set system, where a minimum number of set elements have been removed. Further, we integrate known wellformedness criteria for Euler diagrams as additional optimization objectives into our method. Our focus lies on the computation of a planar graph that is embedded in the plane to serve as the dual graph of the Euler diagram. Since even a basic version of this problem is known to be NP‐hard, we choose an approach based on integer linear programming (ILP), which allows us to compute optimal solutions with existing mathematical solvers. For this, we draw upon previous research on computing planar supports of hypergraphs and adapt existing ILP building blocks for contiguity‐constrained spatial unit allocation and the maximum planar subgraph problem. To generate Euler diagrams for large set systems, for which the proposed simplification through element removal becomes indispensable, we also present an efficient heuristic. We report on experiments with data from MovieDB and Twitter. Over all examples, including 850 non‐trivial instances, our exact optimization method failed only for one set system to find a solution without removing a set element. However, with the removal of only a few set elements, the Euler diagrams can be substantially improved with respect to our wellformedness criteria.

Computer Science↗
DOE OSTI2025

RxnRover/CyRxnOpt

CyRxnOpt aims to provide a single software interface to various optimization algorithms, mainly designed for chemical process optimization applications. CyRxnOpt generalizes the optimization process into four high-level “phases”: Installation, Configuration, Training, and Prediction. This allows developers to program to a general interface for each phase of the optimization, simplifying the development of user-friendly tools to lower the barrier of entry into chemical process optimization, especially for automated laboratory workflows which can greatly benefit from access to various optimization techniques. It is also designed so researchers can easily add new or existing algorithms into existing workflows in a user-friendly manner.

Kulathunga, Dulitha Prasanna [Iowa State Universit↗
DOE OSTI2024

How numerical simulations helped to achieve breakeven on the NIF

The inertial confinement fusion program relies upon detailed simulations with inertial confinement fusion (ICF) codes to design targets and to interpret the experimental results. These simulations treat as much physics from essential principles as is practical, including laser deposition, cross beam energy transfer, x-ray production and transport, nonlocal thermal equilibrium kinetics, thermal transport, hydrodynamic instabilities, thermonuclear burn, and transport of reaction products. Improvements in radiation hydrodynamic code capabilities and vast increases in computing power have enabled more realistic, accurate 3D simulations that treat all known asymmetry sources. We describe how numerical simulations helped to guide the program, assess the impediments to breakeven, and optimize every aspect of target design. A preshot simulation of the first National Ignition Facility experiment that surpassed breakeven predicted an increased yield that matches the experimental result, within the preshot predicted uncertainty, with a target gain of 1.5. We will cover the key developments in Lawrence Livermore National Laboratory ICF codes that enabled these simulations and give specific examples of how they helped to guide the program.

Marinak, M. M. (ORCID:0009000331127696)↗
DOE OSTI2024

RAFT: Reconfigurable Array of High-Efficiency Ducted Turbines for Hydrokinetic Energy Harvesting

Diversifying the energy harvesting portfolio is crucial to achieving the ambitious goal of transitioning to clean energy by 2030. Marine hydrokinetic energy has garnered renewed interest due to its high harvesting potential in the U.S., and the resource's reliability and predictability—remaining relatively constant on a daily basis and available 24/7. However, there are currently few commercial devices capable of harnessing the energy from flowing water. This project aims to bridge that gap by designing and evaluating a novel hydrokinetic turbine concept that can efficiently harvest energy from both rivers and tidal streams. The RAFT (Reconfigurable Array of High-Efficiency Ducted Turbines) concept introduces a duct surrounding the turbine rotor and creates an array of small 5-kW units. The duct serves two primary purposes: (1) it enhances hydrodynamic efficiency by accelerating flow to the rotor, and (2) it functions as a structural component, facilitating the formation of modular arrays that lower costs. This project focuses on demonstrating this concept and validating these benefits through simulations and scaled prototype testing. The project team includes 8 faculty members and over 20 students from 3 universities, organized into three core areas: hydrodynamics, electrical systems, and structural analysis, with additional teams dedicated to system integration, environmental assessment and risk management, and tech-to-market strategy. The team successfully demonstrated the increased hydrodynamic efficiency of a ducted turbine compared to an unducted version using high-fidelity simulations and prototype tests. Moreover, design optimization efforts led to surpassing the SHARKS program's goal of 60% reduction of the levelized cost of energy with a significant margin.

13 HYDRO ENERGY↗
DOE OSTI2024

Platform for Remote Deployment and Training for Enhanced Building Operation Practices (Building Re-Tuning and On-going Commissioning)

While a building’s energy usage is driven largely by its design and use, building operator behavior has a strong influence on its energy consumption. This project developed and piloted a specific, data-driven coaching methodology to help operators understand how they can adjust operations and/or affect no/low-cost repairs or upgrades to their specific building HVAC systems to reduce energy consumption. Named BuildingCoach, the operational optimization method used is based on the Building Re-tuning approach developed by the Pacific Northwest National Laboratory. A building operations analytics market has matured over the past decade, though its potential to affect energy-saving changes has not been fully realized. Training operators to understand the methods for operational optimization with the explicit approach of using building-system performance data is hypothesized to create a more effective, longer lasting result in building energy efficiency, and this strategy is the fundamental premise of this project. With the support of an Industry Advisory Board, the project succeeded in developing materials and recruiting for and delivering three pilot cohorts. Deliverables included twenty-two self-paced training modules (accessed via a Learning Management System) and a web-based platform that includes access to real-time building system data and a repository for building system documentation. The project set out to have 100 participants from 50 buildings in three pilot cohorts. In the end, there were 28 participants from 17 buildings, i.e., a significant shortfall. The first two pilot cohorts had only two buildings in each, and this was partially due to difficulties in deploying the Building Operator Coaching Solution (“the BOCS”), which is technology that extracts the data from the controls network and presents it as prescribed for coaching. In the third cohort, the project team deployed the BOCS successfully to 13 buildings, the methodology was piloted as intended, and numerous opportunities for optimization were identified. The BuildingCoach business plan charts a path to an economically sustainable effort. However, even with a licensing model captured in the final version of the business plan, the scalability is still limited to keeping less than 1,000 buildings affected by 2033. Even so, there are unexplored paths to greater scalability that are being considered. CUNY BPL is working to perpetuate and grow the use of BuildingCoach. As of this writing, about twenty buildings have either been connected or will be connected with operators coached / to be coached in the NYC municipal portfolio, twelve buildings across four campuses in NY State will use BuildingCoach, a NY upstate county wishes for six or seven buildings to participate with the support of funding from NYSERDA, and others have also expressed interest. In the decades to come, there will be an increasing percentage of large and mid-sized buildings that incorporate automated system optimization (ASO), and the building operators’ role will shift to spend more time on maintenance and monitoring. Meanwhile, programs such as BuildingCoach will play a critical role in optimizing operations. And, regardless of the emergence of ASO, operators will still need to understand how their systems operate so that they can monitor them properly. Within that context, BuildingCoach is an important step towards operators’ understanding of efficient building system operations.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Superstructure Optimization for Brine Valorization from Brackish Water Desalination

This poster presents preliminary results from a superstructure optimization framework developed to identify cost-optimal brine valorization configurations for brackish water desalination plants across diverse U.S. regional feed chemistries. The study uses brackish groundwater compositions from Arizona, California, Florida, New Mexico, and Texas. Using Pyomo Generalized Disjunctive Programming (GDP) within the WaterTAP modeling environment, the optimization framework simultaneously evaluates thousands of candidate treatment configurations, spanning nanofiltration, reverse osmosis, and chemical precipitation, to minimize the levelized cost of water (LCOW) while meeting water recovery targets and product recovery constraints. Results across eight representative feed clusters demonstrate water recovery rates of 57–87% and net LCOW values ranging from -$0.032/m³ (net revenue-positive) to $0.80/m. Notably, no single process configuration was optimal across all feed types, underscoring the necessity of feed-specific optimization. Products targeted include calcium carbonate (CaCO₃) at $0.01/kg and sodium chloride (NaCl) at $0.10/kg, both at 95% purity, with product revenues offsetting treatment costs in several scenarios. The work advances NAWI's process systems engineering capabilities for multi-configuration screening.

58 GEOSCIENCES↗
DOE OSTI2025

Comprehensive assessment of deep reinforcement learning approaches for economic dispatch in nuclear-driven microgrids

As the electrical grid integrates more variable renewable energy sources such as wind and solar, the demand for distributed and flexible systems to address this increased variability becomes critical. Nuclear-driven microgrids provide a promising solution by offering stable generation to complement intermittent renewables, ensuring grid reliability and operating efficiency. This paper proposes a recurrent deep reinforcement learning framework for optimal economic dispatch in a nuclear-powered microgrid integrating renewable energy sources, small modular reactors, battery storage systems, and balance-of-plant dynamics. A three-agent control architecture is developed, where demand and renewable energy agents act as forecasters, and a reinforcement learning-based dispatch agent performs real-time energy allocation. A nonlinear programming formulation is first used to generate an optimal baseline for benchmarking. The proposed dispatch controller, based on Proximal Policy Optimization enhanced with Long Short-Term Memory networks, exploits temporal correlations in system dynamics by taking advantage of the time series used as inputs to improve policy robustness under uncertainty. Comparative analysis against established deep reinforcement learning methods, including Proximal Policy Optimization with a feedforward architecture, Soft Actor-Critic, and Twin Delayed Deep Deterministic Policy Gradient, demonstrates superior performance. Numerical results indicate that the proposed controller achieves a 0.39% cost reduction relative to the nonlinear programming benchmark and outperforms other learning-based methods by generating additional revenue of up to 0.35%. All reinforcement learning controllers compute dispatch actions in less than 0.3 s, resulting in a computational speedup of more than three orders of magnitude over the nonlinear programming baseline. The findings of this paper highlight their applicability for real-time operation and control in nuclear-integrated microgrids under volatile operating conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Recovery Simulator and Analysis Formulation: Mathematical Framework for Enhanced Resilience and Resource Allocation

This report introduces recovery simulator and analysis (RSA), a framework aimed at enhancing the resilience of electrical grids post-disruption. The RSA model leverages an optimization problem formulation that focuses on maximizing the load served (or optionally customers served) through a coordinated and cooptimized recovery of non-black start generation, transmission lines, feeders and substations subject to labor budget constraints. By integrating advanced linear programming techniques, the simulator selects efficient reocovery pathways, optimizing both short-term and long-term grid recovery strategies. The mathematical framework guides decision-making through a comprehensive evaluation of potential recovery actions, factoring in the trade-offs between labor constraints and load (or optionally customer) restoration efficacy. This enables grid operators to simulate diverse outage scenarios and delineate optimal recovery pathways, thereby prioritizing critical repair tasks and ensuring resource allocation is both economical and effective. The intended use case of RSA is to allow planners to explore many recovery scenarios quickly and determine assets most critical across a wide range of scenarios, and therefore strong candidates for hardening or additional investment. RSA might also be used in an operational setting, following a single event, for exploring efficient recovery pathways.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Grid-Aware Charging and Operational Optimization for Mixed-Fleet Public Transit

The rapid growth of urban populations and the increasing need for sustainable transportation solutions have prompted a shift towards electric buses in public transit systems. However, the effective management of mixed fleets consisting of both electric and diesel buses poses significant operational challenges. One major challenge is coping with dynamic electricity pricing, where charging costs vary throughout the day. Transit agencies must optimize charging assignments in response to such dynamism while accounting for secondary considerations such as seating constraints. This paper presents a comprehensive mixed-integer linear programming (MILP) model to address these challenges by jointly optimizing charging schedules and trip assignments for mixed (electric and diesel bus) fleets while considering factors such as dynamic electricity pricing, vehicle capacity, and route constraints. We address the potential computational intractability of the MILP formulation, which can arise even with relatively small fleets, by employing a hierarchical approach tailored to the fleet composition. By using real-world data from the city of Chattanooga, Tennessee, USA, we show that our approach can result in significant savings in the operating costs of the mixed transit fleets.

Sen, Rishav↗
DOE OSTI2025

An analysis of physics limited dispatch of nuclear renewable integrated energy systems using deep reinforcement learning and dynamic modeling

Previous approaches to dispatching nuclear integrated energy systems (NIES) have focused on the profitability and flexibility of these systems to operate on energy grids with highly variable pricing. However, due to the complexity involved in modeling and designing these systems, there has been less emphasis on ensuring that these dispatch strategies are physically achievable. It is imperative to develop methods that allow the system to remain within the desired NIES operating conditions and perform this based on realistic limited forecasted information. This research employs next generation artificial intelligence, namely deep reinforcement learning (DRL), and a dynamic system model written in Modelica to find a safe and profitable dispatch strategy for a solar nuclear hybrid design. The DRL agent is shown to find a novel dispatch strategy that manages both power ramping and power levels while respecting operational limits. This DRL-based dispatch is compared to other dispatching strategies including an optimal design solution from mixed integer linear programming (MILP). It is found that incorporating the physics of such a tightly coupled NIES limits the profitability of the MILP-based dispatch strategy. As a result, the MILP solution overestimates the design’s generated revenue. In contrast, DRL significantly reduces the number of breaches of safe operational conditions during energy arbitrage while maintaining profitability. Furthermore, this work paves the way for a more detailed assessment of NIES profitability and could be used to aid operator decisions on future NIES projects.

14 - SOLAR ENERGY↗
DOE OSTI2026

Universal Optimization and Tighter Fidelity Bounds for Approximate Quantum Error Correction

Approximate quantum error correction (AQEC) not only dictates the performance of discrete- and continuous-variable quantum error correction codes but also serves as a unifying framework across various physical disciplines. Identifying the optimal recovery channel to maximize the entanglement fidelity via standard semidefinite programming is computationally bottlenecked by the exponentially growing number of Kraus operators with system size, rendering large-scale optimization prohibitive. While analytical near-optimal maps exist, they typically work only when the Knill-Laflamme conditions are nearly satisfied. In this Letter, we establish an efficient framework by leveraging the duality between recovery and environment decoupling. This framework yields a tighter analytical lower bound on entanglement fidelity than the conventional limit set by the transpose channel. Furthermore, by exploiting the decayed weights of noise Kraus operators, we introduce a framework based on principal component analysis to reduce the dimension. In thermal loss channels where the weights decay exponentially, our approach achieves a 33-fold computational speedup while maintaining rigorous accuracy. Our approach enables high-precision optimization for AQEC codes that were previously intractable due to the curse of dimensionality.

Wu, Jing [Fermilab] (ORCID:0000000249460732)↗