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At least 1,603 records · Page 89

ADEPT: A Pedagogical Framework for Integrating Agentic AI with Deterministic Scientific Workflows

The integration of Large Language Models (LLMs) into scientific research promises to accelerate discovery, yet a significant gap remains between the dynamic reasoning of Artificial Intelligence (AI) agents and the static, deterministic nature of canonical scientific workflows. This paper introduces ADEPT (Agentic Discovery and Exploration Platform for Tools), a reference architecture and pedagogical framework explicitly designed to bridge this gap. ADEPT's primary mission is to provide a transparent, "glass-box" environment where researchers and engineers can learn to effectively wrap established scientific software (e.g., BLAST, Nextflow pipelines) and compose it into reliable, agent-driven workflows. We describe its modular, multi-server architecture, which leverages the Model Context Protocol (MCP) for tool serving, LangGraph for robust agentic orchestration, and a secure nsjail-based sandbox for safe code execution. By prioritizing architectural clarity, safety, and modularity, ADEPT serves as an extensible blueprint for building trustworthy AI-augmented systems and fosters the collaborative development necessary to responsibly employ agentic AI for science. We provide practical examples of how to adapt and extend this framework, highlighting its utility in workforce development and AI-readiness capabilities across research and development projects.

97 MATHEMATICS AND COMPUTING↗

Tau-REx I: A next generation retrieval code for exoplanetary atmospheres

Spectroscopy of exoplanetary atmospheres has become a well established method for the characterization of extrasolar planets. We here present a novel inverse retrieval code for exoplanetary atmospheres. T-REx(Tau Retrieval for Exoplanets) is a line-by-line radiative transfer fully Bayesian retrieval framework. T-REx includes the following features:(1) the optimized use of molecular line lists from the ExoMol project; (2) an unbiased atmospheric composition prior selection, through custom built pattern recognition software; (3) the use of two independent algorithms to fully sample the Bayesian likelihood space: nested sampling as well as a more classical Markov Chain Monte Carlo approach; (4) iterative Bayesian parameter and model selection using the full Bayesian Evidence as well as the Savage–Dickey Ratio for nested models; and (5) the ability to fully map very large parameter spaces through optimal code parallelization and scalability to cluster computing. In this publication we outline the T-REx framework and demonstrate, using a theoretical hot-Jupiter transmission spectrum, the parameter retrieval and model selection. We investigate the impact of signal-to-noise ratio and spectral resolution on the retrievability of individual model parameters, both in terms of error bars on the temperature and molecular mixing ratios as well as its effect on the model’s global Bayesian evidence.

79 ASTRONOMY AND ASTROPHYSICS↗

Integrating advanced materials simulation techniques into an automated data analysis workflow at the Spallation Neutron Source

This presentation will review developments on the integration of advanced modeling and simulation techniques into the analysis step of experimental data obtained at the Spallation Neutron Source. A workflow framework for the purpose of refining molecular mechanics force-fields against quasi-elastic neutron scattering data is presented. The workflow combines software components to submit model simulations to remote high performance computers, a message broker interface for communications between the optimizer engine and the simulation production step, and tools to convolve the simulated data with the experimental resolution. A test application shows the correction to a popular fixed-charge water model in order to account polarization effects due to the presence of solvated ions. Future enhancements to the refinement workflow are discussed. This work is funded through the DOE Center for Accelerating Materials Modeling.

Borreguero Calvo, Jose M↗

Computational Design of Interlayers for Thermally Stable Compositionally Graded Coatings on Nickel Alloys

To extend the service life of Ni-based superalloys, refractory metal coatings are often used. However, direct bonding between metals with dissimilar crystal structure promotes brittle intermetallic phase formation. This work presents a computational thermodynamic framework for high throughput design of functionally graded interlayers to suppress deleterious phases that may form at the interlayer. The Thermo-Calc software package was used to screen candidate metallic interlayer elements based on stability of solid-solution phases. Vanadium was identified as a promising interlayer due to its consistent suppression of intermetallic phases. Temperature-dependent phase diagram mapping between 600 and 1000 °C guided selection of a compositional pathway that significantly reduced intermetallic formation compared to directly joining the Ni-based and Nb refractory alloys. Time–temperature–transformation analysis was performed to assess whether equilibrium-predicted phases are kinetically accessible along regions of the graded path where non-solid-solution phases are not fully suppressed. The methodology was further applied to additional Ni-based alloy and coating systems, illustrating its transferability as an approach for rapid computational design of graded interlayers in dissimilar high-temperature materials.

36 MATERIALS SCIENCE↗

Isotopically nonstationary metabolic flux analysis (INST-MFA): putting theory into practice

Typically, 13 C flux analysis relies on assumptions of both metabolic and isotopic steady state. If metabolism is steady but isotope labeling is not allowed to fully equilibrate, isotopically nonstationary metabolic flux analysis (INST-MFA) can be used to estimate fluxes. This requires solution of differential equations that describe the time-dependent labeling of network metabolites, while iteratively adjusting the flux and pool size parameters to match the transient labeling measurements. INST-MFA holds a number of unique advantages over approaches that rely solely upon steady-state isotope enrichments. First, INST-MFA can be applied to estimate fluxes in autotrophic systems, which consume only single-carbon substrates. Second, INST-MFA is ideally suited to systems that label slowly due to the presence of large intermediate pools or pathway bottlenecks. Finally, INST-MFA provides increased measurement sensitivity to estimate reversible exchange fluxes and metabolite pool sizes, which represents a potential framework for integrating metabolomic analysis with 13 C flux analysis. This review highlights the unique capabilities of INST-MFA, describes newly available software tools that automate INST-MFA calculations, presents several practical examples of recent INST-MFA applications, and discusses the technical challenges that lie ahead.

59 BASIC BIOLOGICAL SCIENCES↗

Abstraction hierarchy to define biofoundry workflows and operations for interoperable synthetic biology research and applications

Lack of standardization in biofoundries limits the scalability and efficiency of synthetic biology research. Here, we propose an abstraction hierarchy that organizes biofoundry activities into four interoperable levels: Project, Service/Capability, Workflow, and Unit Operation, effectively streamlining the Design‑Build‑Test‑Learn (DBTL) cycle. This framework enables more modular, flexible, and automated experimental workflows. It improves communication between researchers and systems, supports reproducibility, and facilitates better integration of software tools and artificial intelligence. Our approach lays the foundation for a globally interoperable biofoundry network, advancing collaborative synthetic biology and accelerating innovation in response to scientific and societal challenges.

Kim, Haseong↗

Open-Source Suite for Advanced Synchrophasor Analysis

The paper presents the results of the development of the open-source suite of applications for synchrophasor analysis. The suite includes several software tools for oscillation analysis, power plant model validation, and frequency response analysis using synchrophasor measurements. All tools are based on the common framework and data sources. The developed tools have been used by the Bonneville Power Administration and other utilities for synchrophasor analysis. The paper includes several use cases based on the actual system PMU data.

PMU, model validation, Oscillation Modes, Open Sou↗

Code Verification Capabilities and Assessments in Support of ASC V&V Level 2 Milestone #6035

This document provides a summary of the code verification activities supporting the FY17 Level 2 V&V milestone entitled “Deliver a Capability for V&V Assessments of Code Implementations of Physics Models and Numerical Algorithms in Support of Future Predictive Capability Framework Pegposts.” The physics validation activities supporting this milestone are documented separately. The objectives of this portion of the milestone are: 1) Develop software tools to support code verification analysis; 2) Document standard definitions of code verification test problems; and 3) Perform code verification assessments (focusing on error behavior of algorithms). This report and a set of additional standalone documents serve as the compilation of results demonstrating accomplishment of these objectives.

97 MATHEMATICS AND COMPUTING↗

Open Source Suite for Advanced Synchrophasor Analysis

The report presents the results of the development of the open-source suite of applications for synchrophasor analysis. The suite includes several software tools for oscillation analysis, power plant model validation, and frequency response analysis using synchrophasor measurements. All tools are based on the common framework and data sources. The developed tools have been used by different electrical utilities for synchrophasor analysis. The report includes several use cases based on the actual system PMU data.

20 FOSSIL-FUELED POWER PLANTS↗

Evolution of Programmatic Asset Lifecycle Planning at MESA

Early on in 2018 Sandia recognized the Microsystems Engineering, Science and Applications (MESA) Programmatic Asset Lifecycle Planning capability to be unpredictable, inconsistent, reactive, and unable to provide strong linkage to the sponsor's needs. The impetus for this report is to share learnings from MESA's journey towards maturing this capability. This report describes re-building the foundational elements of MESA's Programmatic Asset Lifecycle Planning capability using a risk-based, Multi-Criteria Decision Analysis (MCDA) approach. To begin, MESA's decades-old Piano Chart + Ad Hoc Hybrid Methodology is described with a narrative of its strengths and weaknesses. Then its replacement, the MCDA /Analytical Hierarchy Process, is introduced with a discussion of its strengths and weaknesses. To generate a realistic Programmatic Asset Lifecycle Planning budget outlook, MESA used its rolling 20-year Extended Life Program Plan (MELPP) as a baseline. The new MCDA risk-based prioritization methodology implements DOE/NNSA guidelines for prioritization of DOE activities and provides a reliable, structured framework for combining expert judgement and stakeholder preferences according to an established scientific technique. An in-house Hybrid Decision Support System (HDSS) software application was developed to facilitate production of several key deliverables. The application enables analysis of the prioritization decisions with charts to display and provide linkage of MESA's funding requests to the stakeholders' priorities, strategic objectives, nuclear deterrence programs, MESA priorities, and much more.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Development of a Multi-Disciplinary Computing Environment (MDICE)

The growing need for and importance of multi-component and multi-disciplinary engineering analysis has been understood for many years. For many applications, loose (or semi-implicit) coupling is optimal, and allows the use of various legacy codes without requiring major modifications. For this purpose, CFDRC and NASA LeRC have developed a computational environment to enable coupling between various flow analysis codes at several levels of fidelity. This has been referred to as the Visual Computing Environment (VCE), and is being successfully applied to the analysis of several aircraft engine components. Recently, CFDRC and AFRL/VAAC (WL) have extended the framework and scope of VCE to enable complex multi-disciplinary simulations. The chosen initial focus is on aeroelastic aircraft applications. The developed software is referred to as MDICE-AE, an extensible system suitable for integration of several engineering analysis disciplines. This paper describes the methodology, basic architecture, chosen software technologies, salient library modules, and the current status of and plans for MDICE. A fluid-structure interaction application is described in a separate companion paper.

Kingsley, Gerry↗

Software Process Assurance for Complex Electronics (SPACE)

Complex Electronics (CE) are now programmed to perform tasks that were previously handled in software, such as communication protocols. Many of the methods used to develop software bare a close resemblance to CE development. For instance, Field Programmable Gate Arrays (FPGAs) can have over a million logic gates while system-on-chip (SOC) devices can combine a microprocessor, input and output channels, and sometimes an FPGA for programmability. With this increased intricacy, the possibility of software-like bugs such as incorrect design, logic, and unexpected interactions within the logic is great. Since CE devices are obscuring the hardware/software boundary, we propose that mature software methodologies may be utilized with slight modifications in the development of these devices. Software Process Assurance for Complex Electronics (SPACE) is a research project that looks at using standardized S/W Assurance/Engineering practices to provide an assurance framework for development activities. Tools such as checklists, best practices and techniques can be used to detect missing requirements and bugs earlier in the development cycle creating a development process for CE that will be more easily maintained, consistent and configurable based on the device used.

Plastow, Richard A.↗

Prediction of Launch Vehicle Ignition Overpressure and Liftoff Acoustics

The LAIOP (Launch Vehicle Ignition Overpressure and Liftoff Acoustic Environments) program predicts the external pressure environment generated during liftoff for a large variety of rocket types. These environments include ignition overpressure, produced by the rapid acceleration of exhaust gases during rocket-engine start transient, and launch acoustics, produced by turbulence in the rocket plume. The ignition overpressure predictions are time-based, and the launch acoustic predictions are frequency-based. Additionally, the software can predict ignition overpressure mitigation, using water-spray injection into the rocket exhaust stream, for a limited number of configurations. The framework developed for these predictions is extensive, though some options require additional relevant data and development time. Once these options are enabled, the already extensively capable code will be further enhanced. The rockets, or launch vehicles, can either be elliptically or cylindrically shaped, and up to eight strap-on structures (boosters or tanks) are allowed. Up to four engines are allowed for the core launch vehicle, which can be of two different types. Also, two different sizes of strap-on structures can be used, and two different types of booster engines are allowed. Both tabular and graphical presentations of the predicted environments at the selected locations can be reviewed by the user. The output includes summaries of rocket-engine operation, ignition overpressure time histories, and one-third octave sound pressure spectra of the predicted launch acoustics. Also, documentation is available to the user to help him or her understand the various aspects of the graphical user interface and the required input parameters.

Casiano, Matthew↗

The Impact of New Trends in Satellite Launches on Orbital Debris Environment

The main goal of this study is to examine the impact of new trends in satellite launch activities on the orbital debris environment and collision risk. Starting from the launch of the first artificial satellite in 1957, space borne technology has become an indispensable part of our lives. More than 6,000 satellites have been launched into Earth orbit. Though the annual number of satellites launched stayed flat for many decades, the trend has recently changed. The satellite market has been undergoing a major evolution with new space companies replacing the traditional approach of deploying a few large, complex and costly satellites with an approach to use a multitude of smaller, less complex and cheaper satellites. This new approach creates a sharp increase in the number of satellites and so the historic trends are no longer representative. As a foundation for this study, a scenario for satellite deployments based on the publicly announced future satellite missions has been developed. These constellation-deploying companies include, but are not limited to, Blacksky, CICERO, EROS, Landmapper, Leosat, Northstar, O3b, OmniEarth, OneWeb, Orbcomm, OuterNet, PlanetIQ, Planet Labs, Radarsat, RapidEye Next Generation, Sentinel, Skybox, SpaceX, and Spire. Information such as the annual number of launches, the number of orbital planes to be used by the constellation, as well as apogee, perigee, inclination, spacecraft mass and area were included or approximated. Besides the production of satellites, a widespread ongoing effort to enhance orbital injection capabilities will allow delivery of more spacecraft more accurately into Earth orbits. A long list of companies such as Microcosm, Rocket Lab, Firefly Space Systems, Sierra Nevada Corporation and Arca Space Corporation are developing new launch vehicles dedicated for small satellites. There are other projects which intend to develop interstages with propulsive capabilities which will allow the deployment of satellites into their desired orbits beyond the restrictions of the launch vehicle used. These near future orbital injection technologies are also covered in the developed scenario. Using the above-mentioned background information, this study aims to examine how the orbital debris environment will be affected from the new dynamics of the emerging space markets. We developed a simulation tool that is capable of propagating the objects in a given deployment scenario with variable-sized time-steps as small as one second. Over the course of the run, the software also detects collisions; additional debris objects are then created according to the NASA breakup model and are fed back into the simulation framework. Examining the simulation results, the total number of particles to accumulate in different orbits can be monitored and the number of conjunctions can be tracked to assess the collision risks. The simulation makes it possible to follow the short- and long-term effects of a particular satellite or constellation on the space environment. Likewise, the effects of changes in the debris environment on a particular satellite or constellation can be evaluated. It is authors hope that the results of this paper and further utilization of the developed simulation tool will assist in the investigation of more accurate deorbiting metrics to replace the generic 25-year disposal guidelines, as well as to guide future launches toward more sustainable and safe orbits.

New Space↗

Independent Configurable Architecture for Reliable Operation of Unmanned Systems with Distributed Onboard Services

This paper presents the development of ICAROUS-2 (Independent Configurable Architecture for Reliable Operation of Unmanned Systems with Distributed Onboard Services), the second generation of a software architecture that integrates several algorithms as distributed onboard services to enable robust autonomous UAS applications. In particular, the ICAROUS architecture defines a framework to perform detect and avoid, geofencing, path monitoring, path planning, and autonomous decision making to ensure safety and mission progress. Most of the core algorithms implemented in ICAROUS are formally verified using an interactive theorem prover. These algorithms are composed together using a plan execution engine, whose operational semantics is formally specified. A description of the integrated architecture, services currently available, and flight test results highlighting the capability of ICAROUS are presented.

Balachandran, Swee↗

Independent Configurable Architecture for Reliable Operation of Unmanned Systems with Distributed Onboard Services

This paper presents the development of ICAROUS-2 (Independent Configurable Architecture for Reliable Operation of Unmanned Systems with Distributed Onboard Services), the second generation of a software architecture that integrates several algorithms as distributed onboard services to enable robust autonomous UAS applications. In particular, the ICAROUS architecture defines a framework to perform detect and avoid, geofencing, path monitoring, path planning, and autonomous decision making to ensure safety and mission progress. Most of the core algorithms implemented in ICAROUS are formally verified using an interactive theorem prover. These algorithms are composed together using a plan execution engine, whose operational semantics is formally specified. A description of the integrated architecture, services currently available, and flight test results highlighting the capability of ICAROUS are presented.

Balachandran, Swee↗

Command and Control System Automated Testing

To support the National Aeronautics and Space Administration’s (NASA) Space Launch System (SLS) rocket and the Orion capsule, designed to take humans back to the moon in 2024, Kennedy Space Center (KSC) has developed the Spaceport Command and Control System (SCCS) to monitor and control the launch. Within SCCS, the Launch Control System (LCS) is designed to allow console engineers to control and monitor the status of the launch and flight hardware, as well as issue commands to ground control systems and launch vehicles. The messaging software of LCS is responsible for handling the various data types that can be sent between the hardware and software components of the LCS. Since this system is interacting with numerous devices, controllers, and viewports in real time, the distribution of data across the system must be fast, but also reliable and accurate. To verify the accuracy and reliability of the system, developers on the project have created a set of tests to be performed that covers all operations allowed by the system. Given the extensive Application Programming Interface(API) provided by the messaging software, these unit tests are rather time-consuming and costly (in terms of man-hours) to perform. Therefore, an automated testing framework is used to perform supplemental tests automatically when updates are made to the code base.

Rebecca McFadden↗

Integrated In-Situ Resource Utilization Modeling of a Lunar Water Processing System

A key element of achieving a sustained surface presence, such as defined in NASA’s Artemis plan, is In-Situ Resource Utilization (ISRU). ISRU is the practice of using local resources to provide mission consumables that reduce system launch mass requirements, and regenerate resources (chiefly, water and oxygen) for propulsion and life support supporting both Lunar and Martian missions. ISRU systems require multiple complex processes, such as excavation, chemical reactors, and electrolysis subsystems that must operate in harmony to optimize the overall system process from beginning to end. The Mission Analysis and Integration Tool (MAIT) connects individual subsystem models into a customized, flexible framework for the purpose of technology downselect, optimization, and end-to-end process planning. MATLAB was favorable to use as the main software integration tool due to its ability to communicate with a vast number of other programming languages and makes up the backbone of data flow between inputs and outputs to the subsystem models. MAIT initially evaluated a suite of technologies, including but not limited to, the water processing Lunar Auger Dryer for ISRU (LADI) system and an oxygen extraction carbothermal reduction process. With individual models consolidated, the MAIT tool generated over 60,000 cases during its parametric sweeps; these system iterations produced valuable insight into the optimal LADI geometry for minimizing heater energy demands, estimating carbothermal reactor and radiator mass relationships, and calculated the power dynamics of the electrolysis unit. Efforts to update the MAIT tool are ongoing to accommodate and scale ISRU technologies supporting the Space Technology Mission Directorate’s (STMD) commercialization strategy, and increase the MAIT software capability to handle a wide array of ISRU system models beyond the Lunar environment, e.g. production of propellant for a Martian lander.

Avery Carlson↗