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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Microgrids, Infrastructure Resilience, and Advanced Controls Launchpad (MIRACL): Use Cases and Definitions

This resource document is designed to establish common use cases and definitions for U.S. Department of Energy national laboratories and partners participating in the Microgrids, Infrastructure Resilience, and Advanced Controls Launchpad (MIRACL) effort. Use case definitions can be used to classify and connect research-and-development efforts and ultimately to organize project goals. Establishing use cases will also allow for the definition of operational benchmarks for various elements of the MIRACL project and broader distributed wind program as well as enable future alignment with other distributed energy resource research projects.

17 WIND ENERGY↗
DOE OSTI2021

(U) Updated Godiva-IV Benchmark Preview

A note of errata prepended to the Godiva-IV delayed-critical benchmark (HEU-METFAST-086) identifies two corrections that need to be made to the model: The glory hole in the spindle should be made larger, and the height of the safety block should be made smaller (and therefore its density made larger). In addition, the safety block at its full-in position is closer to the inner subassembly plate than was modeled in the benchmark. These changes have been made to HEU-METFAST-086 Case 4 in order to estimate the effect on k eff and on the neutron flux spectrum. Using smaller separation, a smaller safety block, and a larger glory hole caused k eff to increase by 453 ± 1 pcm from the benchmark. The latest nuclear data, ENDF-B/VIII.0, have also been used; this caused k eff to increase another 37 ± 1 pcm. Flux spectra were compared in a modeled fission foil and at three external point detectors. Within the fission foil, using ENDF/B-VIII.0 for Godiva-IV induced changes in the flux spectrum similar in size to the changes due to using smaller separation, a smaller safety block, and a larger glory hole. At the point detectors, using ENDF/B-VIII.0 induced changes in the flux spectrum much larger than those due to changing the model. In other words, the corrections to the benchmark model cause a large increase in k eff , but the changes to the neutron flux spectrum are small compared to those caused by using the latest nuclear data. This study presents a preview of results expected during the reevaluation of the Godiva IV benchmark, but it is not a substitute for the full reevaluation

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Verification of the Uniformly-Ordered Binary Decision Algorithm in Correlated-Benchmark Whisper Calculations

Whisper is a nuclear criticality safety code package that aids analysts in validation exercises by computing upper subcritical limits (USL) for applications of interest. To obtain statistically meaningful, significant, and conservative USLs, the analyst must ensure that Whisper selects a sufficient number of benchmarks that are neutronically similar to the application. Many of the available benchmarks are correlated but are currently treated as independent, leading to an artificially small sample size, as their individual information contributions will be overestimated. To aid the analyst in obtaining a sufficient sample size, prior work [2] demonstrated application of the Uniformly-Ordered Binary Decision (UOBD) algorithm in adjusting benchmark weights to account for benchmark correlations. This work provides verification of the Whisper implementation and considers the impact of updated benchmark correlations compared to those available previously. We demonstrate that the UOBD algorithm performs as expected with an analytic example. With HEU-SOL-THERM-001 cases 1 through 10 as the applications, we compare the USLs computed with benchmark correlations available in the Whisper 1.1 release only to those computed with additional benchmark correlations from DICE 2023 and demonstrate substantive differences.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Integrated Molten Salt Reactor Modeling Capabilities in NEAMS Thermal Hydraulics Tools

The DOE neams program supports a full range of computational thermal fluids analysis capabilities and code developments for a broad range of advanced reactor concepts. The research and development approach under the thermal fluids technical area synergistically combines three length and time scales in a hierarchical multi-scale approach. To enable multi-scale thermal fluids capability using these codes, a key joint effort has been underway to develop an integrated system- and engineering-scale thermal fluids analysis capability, through integration of SAM and Pronghorn codes, both based on the MOOSE framework. This report summarizes recent advances in developing an integrated system- and engineering-scale modeling capability for the msr concept, which has gained significant interest in recent years. A consistent framework was established by coupling Pronghorn and SAM through the Saline interface, with thermophysical properties provided by the Molten Salt Thermal Property Database (MSTDB-TP). Further improvements were made to the coupling schemes and domain-overlapping strategies, enhancing the stability and robustness of multi-code simulations. Verification and validation efforts demonstrate the accuracy of this integration across a range of benchmark problems, including one-dimensional heated pipe flows, three-dimensional natural convection loops with evolving isotopic compositions, and \gls{msre} demonstration cases. Within Pronghorn, new capabilities were introduced to model corrosion and noble-metal plating phenomena, supported by an extended thermal-hydraulics framework and refined turbulence treatments. To capture two-phase flow behavior, a multiphase Euler–Euler model was implemented in Pronghorn, including advanced closure relations, high-resolution advection techniques, and capillary force reconstruction. Preliminary verification cases confirm the fidelity of the approach, while planned validation efforts target canonical multiphase benchmarks and application to msr components such as the msre pump bowl. Finally, updates to SAM’s msr mass transfer modeling were extended to consider noble gas migration into porous structures like graphite. The point kinetics model was updated to include reactivity feedback contributions from any defined species, such as xenon. The gas transport model was expanded for applicability to gas mixtures, bubble efflux phenomena, and species transport between liquid and gas phases. A selection of multi-scale Sherwood number correlations from MOSCATO/NekRS and multi-phase correlations from literature have been added for improved accuracy in calculating mass transfer coefficients. A companion effort on developing system-level redox corrosion has also been incorporated into SAM. Collectively, these enhancements strengthen the predictive capability of SAM and Pronghorn for simulating MSR thermal-hydraulics, corrosion, multiphase behavior, and fission-product transport, providing a more complete toolset for design, safety analysis, and licensing support of next-generation \gls{msr}s.

42 - ENGINEERING↗
DOE OSTI2025

Status of the International Criticality Safety Benchmark Evaluation Project

The International Criticality Safety Benchmark Evaluation Project (ICSBEP) has continued its work generating evaluations of new and historical benchmark experiments since the last update to the nuclear criticality safety (NCS) community at the 12th International Conference on Nuclear Criticality Conference held in 2023. One additional version of the ICSBEP Handbook has been published since that update, and the Technical Review Group (TRG) held two in-person meetings to review and approve additional benchmarks. The 2022 and 2023 editions of the handbook were combined into one release (published in November 2024) and contained 13 new evaluations with 46 different configurations and two major revisions to existing evaluations. The 2024 version of the handbook, currently under publication review, will contain two new evaluations with 15 new configurations and one major revision to HEU-MET-FAST-028, the evaluation of Flattop with a uranium core. The ICSBEP TRG met again in person in April 2025 to review benchmarks for the 2025 ICSBEP Handbook and final comment resolution is currently ongoing. Many of the new benchmarks represent contemporaneous experiments that have been specifically optimized to provide validation cases relevant to the NCS community. One major area of focus for new critical experiments is to target the sparsely populated intermediate energy (or resonance) region. Another focus of many of the new benchmarks is to provide experiments sensitive to different materials, such as chlorine, hafnium, tantalum, titanium, molybdenum, chromium, and polymethyl methacrylate (PMMA, or Lucite). The ICSBEP continues to deliver high-quality, peer reviewed evaluations of integral experiments relevant to the nuclear data community.

HEU-MET-FAST-028↗
DOE OSTI2025

A Comparative Analysis of Waste-as-a-Feedstock Accounting Methods in Life Cycle Assessments

Global waste generation is a ubiquitous challenge, driving a paradigm shift towards viewing waste as a valuable resource for a circular economy across diverse sectors. While innovative waste-to-resource pathways are crucial, rigorous Life Cycle Assessment (LCA) is essential to ensure the pathways are an important part of current practices. However, LCA application to waste valorization varies, leading to incomparable results due to differing methodological choices. This paper examines three key nuances in waste-as-resource LCAs: the zero-burden assumption, the biogenic carbon neutrality assumption, and the benchmark assumption for emissions avoidance. Using a waste gasification to hydrogen case study, we demonstrate how these methodological decisions impact LCA outcomes. Our findings reveal that waste composition significantly influences the results and highlight challenges associated with biogenic carbon accounting under various system boundary assumptions. Emissions avoidance accounting requires multi-functional unit perspectives and robust benchmark selection. This paper clarifies these accounting approaches, empirically illustrates their influence, and discusses broad implications for accurate sustainability assessment, emphasizing the critical role of transparent LCA choices for effective policy and investment in circular economy solutions.

LCA method↗
DOE OSTI2021

Optimal calibration of gates in trapped-ion quantum computers

Abstract To harness the power of quantum computing, it is essential that a quantum computer provide maximal possible fidelity for a quantum circuit. To this end, much work has been done in the context of qubit routing or embedding, i.e., mapping circuit qubits to physical qubits based on gate performance metrics to optimize the fidelity of execution. Here, we take an alternative approach that leverages a unique capability of a trapped-ion quantum computer, i.e., the all-to-all qubit connectivity. We develop a method to determine a fixed number (budget) of quantum gates that, when calibrated, will maximize the fidelity of a batch of input quantum programs. This dynamic allocation of calibration resources on randomly accessible gates, determined using our heuristics, increases, for a wide range of calibration budget, the average fidelity from 70% or lower to 90% or higher for a typical batch of jobs on an 11-qubit device, in which the fidelity of calibrated and uncalibrated gates are taken to be 99% and 90%, respectively. Our heuristics are scalable, more than 2.5 orders of magnitude faster than a randomized method for synthetic benchmark circuits generated based on real-world use cases.

Maksymov, Andrii (ORCID:0000000282442851)↗
DOE OSTI2020

Concentration and Recovery of Rare Earth Elements from Eastern US Coal Refuse

Recent studies funded by the US Department of energy have shown that coal and coal byproducts contain elevated contents of Rare Earth Elements (REEs), making them a potential resource for these critical materials. The approach employed in this research focused on the concentration and extraction of REEs from fine coal refuse derived from various preparation plants in the Appalachian coal basin of the United States. Initial efforts in this research focused on the identification and characterization of REEs in various fine coal refuse streams from nine distinct industrial preparation plants in Appalachia. The average REE content in these materials was determined to be approximately 200 ppm, but the REE content showed a strong correlation to the aluminum content, suggesting that the REEs are closely associated with the clay minerals present in the refuse. Given the relatively low REE concentrations, initial efforts sought to concentrate the REEs through decarbonization and dispersive liberation steps. In these tests, high-shear agitation in the presence of a polyelectrolyte, followed by sedimentation was able to isolate the REE-enriched fine clay particles from siliceous gangue minerals. Following the dispersive liberation step, all samples were found to have an REE content greater than 300 ppm, a benchmark used for many initial exploratory studies. In one case, the REE content was increased by more than 125%. Subsequent extraction tests initially utilized a direct ion-exchange leaching approach with ammonium sulfate as lixiviant. In all cases, the simple ion-exchange leaching process failed to recover significant quantities of rare earth elements, ultimately suggesting that the REEs in fine coal waste may be passivated or bound in a colloidal phase. To access this colloidal phase, several alternative approaches were evaluated, including leaching with alternative ion-exchange lixiviants, reductive leaching, gas-purged leaching, and others. The approach that showed the most promise was strong alkaline pretreatment, followed by ion-exchange leaching with ammonium sulfate at pH 4. A combination of strong alkali and high-temperatures treatment successfully liberated the REEs, converting them to a form amenable to ion-exchange leaching. The highest REE recovery achieved with this method was determined to be 39%. Lastly, bench-scale solvent extraction tests were used to further concentrate REEs in the leach solution and demonstrate that mixed rare earth concentrates can be successfully produced from fine coal refuse.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Model uncertainty in accelerator application simulations

Monte-Carlo nuclear reaction and transport codes are widely used to devise accelerator-based nuclear physics experiments; at the same time, many experiments are performed to validate the Monte-Carlo codes, which can be used for the design of full-scale nuclear power applications or the design of new benchmark experiments. Dedicated model benchmark studies investigate a broad range of nuclear reactions and quantities. Examples of these include isotope formation or secondary particle fluxes that result from the interactions of GeV-range hadrons with monoisotopic targets, which can be used to assess the respective systematic uncertainty of models. Such benchmark studies, as well as many nuclear application experiments and simulations carried out by various groups over the last few decades, enable us to draw methodological lessons. In this work, model uncertainty determined based on available experimental data allow us to identify the effects of practitioner expertise as well as the design of codes (user access to micro-scale parameters) on the range of uncertainties. We found that in cases when simulations are performed by code developers or users that are very experienced in performing simulations, the model to experiment quantity ratios generally agree with the limits determined by dedicated benchmark studies. In other cases, the ratios generally tend to be either smaller (underestimation of model error) or larger (overestimation of model error). A plausible explanation of the aforementioned effects is suggested.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Benchmarking quantum logic operations relative to thresholds for fault tolerance

Contemporary methods for benchmarking noisy quantum processors typically measure average error rates or process infidelities. However, thresholds for fault-tolerant quantum error correction are given in terms of worst-case error rates—defined via the diamond norm—which can differ from average error rates by orders of magnitude. One method for resolving this discrepancy is to randomize the physical implementation of quantum gates, using techniques like randomized compiling (RC). In this work, we use gate set tomography to perform precision characterization of a set of two-qubit logic gates to study RC on a superconducting quantum processor. We find that, under RC, gate errors are accurately described by a stochastic Pauli noise model without coherent errors, and that spatially correlated coherent errors and non-Markovian errors are strongly suppressed. We further show that the average and worst-case error rates are equal for randomly compiled gates, and measure a maximum worst-case error of 0.0197(3) for our gate set. Our results show that randomized benchmarks are a viable route to both verifying that a quantum processor’s error rates are below a fault-tolerance threshold, and to bounding the failure rates of near-term algorithms, if—and only if—gates are implemented via randomization methods which tailor noise.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

An MLCommons Scientific Benchmarks Ontology

Scientific machine learning research spans diverse domains and data modalities, yet existing benchmark efforts remain siloed and lack standardization. This makes novel and transformative applications of machine learning to critical scientific use-cases more fragmented and less clear in pathways to impact. This paper introduces an ontology for scientific benchmarking developed through a unified, community-driven effort that extends the MLCommons ecosystem to cover physics, chemistry, materials science, biology, climate science, and more. Building on prior initiatives such as XAI-BENCH, FastML Science Benchmarks, PDEBench, and the SciMLBench framework, our effort consolidates a large set of disparate benchmarks and frameworks into a single taxonomy of scientific, application, and system-level benchmarks. New benchmarks can be added through an open submission workflow coordinated by the MLCommons Science Working Group and evaluated against a six-category rating rubric that promotes and identifies high-quality benchmarks, enabling stakeholders to select benchmarks that meet their specific needs. The architecture is extensible, supporting future scientific and AI/ML motifs, and we discuss methods for identifying emerging computing patterns for unique scientific workloads. The MLCommons Science Benchmarks Ontology provides a standardized, scalable foundation for reproducible, cross-domain benchmarking in scientific machine learning. A companion webpage for this work has also been developed as the effort evolves: https://mlcommons-science.github.io/benchmark/

Hawks, Ben [Fermilab] (ORCID:0000000157000288)↗
DOE OSTI2022

Parallel transport sweeps on two-dimensional cartesian and hexagonal grids

This paper aims to provide a proof of concept for parallel transport sweeps on two-dimensional hexagonal grids for the discrete ordinates transport equation. While the method is an extension of the popular and well-established Koch-Baker-Alcoulffe (KBA) algorithm, there are significant differences between the cartesian and hexagonal grid and thereafter sweep. The most important is the three-way connectivity of hexagons within the grid which creates greater dependencies between the elements. The KBA method in structured orthogonal grids was first implemented in the DRAGON5 code and the method is first described here. The differences in implementation for the hexagonal grid are also described. Benchmark results are also presented, showing roughly 10 times speedup in computational times with roughly 100 processors, in both cases. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Error-mitigated data-driven circuit learning on noisy quantum hardware

Application-level benchmarks measure how well a quantum device performs meaningful calculations. In the case of parameterized circuit training, the computational task is the preparation of a target quantum state via optimization over a loss landscape. This is complicated by various sources of noise, fixed hardware connectivity, and generative modeling, the choice of target distribution. Gradient-based training has become a useful benchmarking task for noisy intermediate-scale quantum computers because of the additional requirement that the optimization step uses the quantum device to estimate the loss function gradient. In this work, we use gradient-based data-driven circuit learning to qualitatively evaluate the performance of several superconducting platform devices and present results that show how error mitigation can improve the training of quantum circuit Born machines with 28 tunable parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

DECOVALEX-2023: Task F1 Final Report

DECOVALEX-2023 Task F is a comparison of models and methods for post-closure performance assessment (PA) of a deep geologic repository for radioactive waste. The general aims of Task F are to build confidence in the models, methods, and software used for PA and to stimulate additional research and development in PA methodologies. The task objectives are to motivate development of PA modelling skills and capabilities, to examine the influence of model choices on calculated repository performance, and to compare the uncertainties introduced by model choices to other sources of uncertainty. Task F involves no actual experiment or site. It is a PA modelling exercise that requires the conceptual development of hypothetical repository designs and geologic settings. Because three of the teams were interested in salt and the rest of the teams were interested in crystalline rock, Task F was split into two branches: Task F1 for crystalline rock and Task F2 for salt. This report is for Task F1, crystalline rock. Teams from seven countries (Canada, Czech Republic, Germany, Korea, Sweden, Taiwan, and United States) participated in Task F1. The teams worked together to define the features, events, and processes of the reference case repository and established a set of performance measures. In addition, they defined a set of benchmark problems designed to test and compare modelling capabilities for fracture flow and transport at different scales. The repository design and benchmark problems are documented in a Task Specification that evolved over time as the group honed the specifications. The benchmark problems verified that each team can aptly model flow and transport in fractured media in 1-, 2-, and 3-dimensions. Two general approaches were used for the 3-dimensional benchmarks: discrete fracture network (DFN) and equivalent continuous porous medium (ECPM). DFN modelling involves explicit meshing of each fracture while ECPM modelling aims to capture the effective porosity and directional permeability of each cell in a space-filling mesh as affected by intersecting fractures. In some models, a combination of the two is used, i.e., DFN for large known fractures and ECPM for the rest of the domain. Transport is solved by using either the advection-dispersion equation or particle tracking. Although some variation is observed among model breakthrough curves in the benchmark problems, there is strong agreement in breakthrough behaviour up to at least the 75 th percentile for all benchmarks. At the 90 th percentile, breakthrough results show larger differences, suggesting several models retain substantially higher fractions of tracer in regions of slower moving water. In addition to the flow and transport benchmarks, several teams completed the source term benchmark, verifying capabilities for modelling radionuclide decay and ingrowth, waste package breach, instant release fractions, fuel matrix degradation rates, and radionuclide solubility limitations. The reference case is conceptualized as a generic spent fuel repository at a depth of 450 m in fractured crystalline rock. The repository has 50 parallel backfilled drifts, each with 50 deposition holes 6 m apart. Each deposition hole contains a 4-PWR waste package and bentonite buffer. The rock domain is 5 km in length, 2 km in width, and 1 km in depth. It has 6 deterministic fractured deformation zones and a multitude of stochastic fractures. Teams generally used the ECPM approach for the entire rock or a hybrid approach in which the deterministic fracture zones are modelled with a DFN and the rest of the rock is modelled by ECPM. Of the reference case problems specified, only the results of the initial reference case problem are compared in this report. The initial problem focuses on transport from the deposition holes to the surface, i.e., it neglects waste package performance. Tracers are released at all waste package locations at time zero and tracked for their releases to the near field and ground surface. The water fluxes calculated at the ground surface entry and exit regions of the domain are similar for all models except for two that have considerably lower fluxes. For tracer transport, large differences are observed among models in the magnitude of tracer transported. Much of the difference appears to be due to how the repository is implemented and hence the different degrees of repository simplification. Models that exclude the drifts, buffer, and backfill from the domain tend to show greater release of tracers and radionuclides from the repository. The initial study presented here indicates that major differences in modelling important processes within the repository (e.g., diffusion through buffer and backfill) can produce broadly different release and transport results, especially when those processes are excluded. Even for the models that included all specified features, events, and processes, the results show significant differences and demonstrate the importance of examining multiple modelling approaches in performance assessment. The differences in results observed in this study are expected to motivate teams to either increase complexity in future versions of the reference case models or to improve methods to account for the effects of simplified features and processes. Either way, future improvements in these models are expected to produce results that more closely agree.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Study on Conversion from an Existing Alternating Current Medium-Voltage Line to a Direct Current Line: A Case of Load or Source Expansion

Simultaneous increase of power generation through renewable systems and load due owing to the rapid growth in electrified road transportation systems, leads to new challenges in the design, operation, and protection of distribution-level electrical power systems. This paper addresses challenges related to the integration of new sources or loads to a distribution grid through long alternating current lines. The International Council on Large Electric Systems medium-voltage benchmark model developed for North America was used for simulation studies. Use cases were developed to illuminate the issues related to long alternating current lines and the usefulness of medium-voltage direct current lines in a distribution network.

Jaldanki, Sreenivasa↗
DOE OSTI2026

Modeling and Energy Analysis of Refrigeration Systems in Supermarkets: A Case Study

Refrigeration systems are the single largest consumer of electricity in supermarkets, accounting for approximately 40–60% of total store electricity use. As supermarkets face increasing pressures to improve efficiency and reduce operational costs, understanding the energy performance of refrigeration systems in supermarkets has become essential. In this paper, we investigate the energy performance and patterns of the refrigeration system using field measurements in one supermarket. The compressor coefficient of performance (COP) averaged 4.5 during nighttime steady-state operation, providing a practical efficiency benchmark. We develop simple physical-based load models for the display cases in the supermarket, where the refrigeration system uses R404A. The results show the display case models achieve a good agreement with measured data, validating its utility for energy estimation during unoccupied hours. Finally, the analysis reveals several challenges of data collection systems for refrigeration systems in the supermarket industry as well.

Chen, Yimin [ORNL] (ORCID:0000000338181655)↗
DOE OSTI2021

Formation and reconfiguration of tight multi-lane platoons

Advances in vehicular communication technologies are expected to facilitate cooperative driving in the future. Connected and Automated Vehicles (CAVs) are able to collaboratively plan and execute driving maneuvers by sharing their perceptual knowledge and future plans. In this paper, an architecture for autonomous navigation of tight multi-lane platoons traveling on public roads is presented. Using the proposed approach, CAVs are able to form single or multi-lane platoons of various geometrical configurations. They are able to reshape and adjust their configurations according to changes in the environment. The proposed architecture consists of two main components: an offline motion planner system and an online hierarchical control system. The motion planner uses an optimization-based approach for cooperative formation and reconfiguration in tight spaces. A constrained optimization scheme is used to plan smooth, dynamically feasible and collision-free trajectories for all the vehicles within the platoon. The paper addresses online computation limitations by employing a family of maneuvers precomputed offline and stored on a look-up table on the vehicles. The online hierarchical control system is composed of three levels: a traffic operation system (TOS), a decision-maker, and a path-follower. The TOS determines the desired platoon reconfiguration. The decision-maker checks the feasibility of the reconfiguration plan based on real-time information about the surrounding traffic. The reconfiguration maneuver is executed by a low-level path-following feedback controller in real-time. The effectiveness of the approach is demonstrated through simulations of three case studies: (1) formation reconfiguration (2) obstacle avoidance, and (3) benchmarking against behavior-based planning in which the desired formation is achieved using a sequence of motion primitives.

42 ENGINEERING↗
DOE OSTI2025

El Agente: An autonomous agent for quantum chemistry

Computational chemistry tools are widely used to study the behavior of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El Agente Q, an LLM-based multi-agent system that dynamically generates and executes quantum chemistry workflows from natural language user prompts. The system is built on a novel cognitive architecture featuring a hierarchical memory framework that enables flexible task decomposition, adaptive tool selection, post-analysis, and autonomous file handling and submission. El Agente Q is benchmarked on six university-level course exercises and two case studies, demonstrating robust problem-solving performance (averaging >87% task success) and adaptive error handling through in situ debugging. It also supports longer-term, multi-step task execution for more complex workflows, while maintaining transparency through detailed action trace logs. Together, these capabilities lay the foundation for increasingly autonomous and accessible quantum chemistry.

agentic systems↗