Results for “human-in-the-loop machine learning”

DOE OSTI2026

Machine-Learning-Driven Discovery of Water Splitting BaFe 2 O 4 and Human-in-the-Loop Improvement via Al-Substitution for Increased Thermal Stability

Thermochemical hydrogen (TCH) production offers a promising method for converting thermal energy into hydrogen fuel through heat-driven redox cycles of metal oxides. Here, in this work a defect graph neural network (dGNN) was used to predict oxygen vacancy formation energies ΔH V O combined with Materials Project predictions of oxygen chemical potential stability to screen candidate oxides via high-throughput database analysis. BaFe 2 O 4 was identified as a promising material for experimental validation based on its predicted ΔH V O , oxygen chemical potential stability range, and potential for tunable substitutions to improve thermal properties. Experimental validation using thermogravimetric analysis (TGA), stagnation flow reactor (SFR), X-ray diffraction (XRD), and electron microscopy confirmed positive water-splitting behavior but also revealed limitations in thermal stability under aggressive reduction conditions. To address this, a human-in-the-loop modification strategy was employed introducing Al substitution in BaFe 2–x Al x O 4 ; this modification improves thermal stability, alters the crystal structure and enhances overall performance. These results demonstrate a combined computational and experimental workflow in which machine learning accelerates identification of promising candidates, while targeted experimental design enables optimization of functional performance. This approach advances the development of robust, cost-effective TCH materials and highlights the importance of integrating data-driven discovery with human-guided materials design in paving the way for scalable hydrogen production technologies.

organic↗

NASA NTRSDate not supplied

Using Machine Learning to Infer Material Properties of Debris Fragments from X-ray Images in the DebriSat Project

The DebriSat project is a collaboration effort with the NASA Orbital Debris Program Office, the U.S. Space Force Space Systems Command Center, The Aerospace Corporation, and the University of Florida. To date, over 200,000 fragments from this ground-based, hypervelocity impact experiment have been collected, and processing is underway to determine their physical characteristics, such as material, shape, color, characteristic length, and average cross-sectional area. The x-ray process is primarily used to identify the location of the fragments and estimated size for extraction, so that these physical characteristics can be assessed. This paper proposes a machine learning-based approach to characterize materials from x-ray images of debris fragments embedded in soft-catch foam used in the DebriSat project. The novel methodology discussed in this paper will highlight the use of x-ray imagery data to characterize these fragments without extraction or a human-in-the-loop. Both supervised and unsupervised machine learning techniques are utilized with this approach to infer the physical parameters of the fragments embedded in the soft-catch foam panels used in the impact experiment based on x-ray images of the foam panels. Additionally, 3D reconstructions of the extracted fragments are created with images taken from two different angles using the structure from motion (SfM) method. The characteristic lengths and shape from the 3D reconstruction, alongside the physical characteristics of the debris, are used in the inference of the material type. To develop and test the approach, a dataset of x-ray images of debris fragments of varying sizes and materials is collected. Supervised learning methods such as convolutional neural networks (CNNs), support vector machines (SVM), decision trees, and random forest classifiers are used due to the high-dimensional feature spaces of the debris and nonlinear decision boundaries for material categorization. Given the limited pre-labeled data of embedded debris materials smaller than 10 mm, unsupervised machine learning techniques such as clustering algorithms and autoencoders are used, in addition to supervised learning methods. The clustering algorithms group similar fragments together based on their physical properties, and autoencoders reduce the dimensionality of the x ray images and extract relevant features. The performance of the proposed approach's is analyzed using a range of statistical methods, including confusion matrices, receiver operating characteristic curves, and precision-recall curves. The results are compared with those obtained using a baseline approach that relies on manual identification and classification of debris fragments. To evaluate the effectiveness of different machine learning methods, statistical tests such as t-tests, ANOVA, and cross-validation are performed, comparing the performance of CNNs, SVMs, clustering algorithms, and autoencoders. Additional analysis needs to be conducted to identify any sources of bias or variability that may affect the results, such as variations in imaging conditions or fragmentation patterns. Other topics explored are limitations, refinements, and the potential use of semi-supervised learning techniques, such as self-training to label unlabeled datasets and co-training using x-ray images taken from two different angles as two different models.

Saik Anam Siam↗

NASA NTRS2023

Using Machine Learning to Infer Material Properties of Debris Fragments from X-ray Images in the DebriSat Project

The DebriSat project is a collaboration effort with the NASA Orbital Debris Program Office, the U.S. Space Force Space Systems Command Center, The Aerospace Corporation, and the University of Florida. To date, over 200,000 fragments from this ground-based, hypervelocity impact experiment have been collected, and processing is underway to determine their physical characteristics, such as material, shape, color, characteristic length, and average cross-sectional area. The x-ray process is primarily used to identify the location of the fragments and estimated size for extraction, so that these physical characteristics can be assessed. This paper proposes a machine learning-based approach to characterize materials from x-ray images of debris fragments embedded in soft-catch foam used in the DebriSat project. The novel methodology discussed in this paper will highlight the use of x-ray imagery data to characterize these fragments without extraction or a human-in-the-loop. Both supervised and unsupervised machine learning techniques are utilized with this approach to infer the physical parameters of the fragments embedded in the soft-catch foam panels used in the impact experiment based on x-ray images of the foam panels. Additionally, 3D reconstructions of the extracted fragments are created with images taken from two different angles using the structure from motion (SfM) method. The characteristic lengths and shape from the 3D reconstruction, alongside the physical characteristics of the debris, are used in the inference of the material type. To develop and test the approach, a dataset of x-ray images of debris fragments of varying sizes and materials is collected. Supervised learning methods such as convolutional neural networks (CNNs), support vector machines (SVM), decision trees, and random forest classifiers are used due to the high-dimensional feature spaces of the debris and nonlinear decision boundaries for material categorization. Given the limited pre-labeled data of embedded debris materials smaller than 10 mm, unsupervised machine learning techniques such as clustering algorithms and autoencoders are used, in addition to supervised learning methods. The clustering algorithms group similar fragments together based on their physical properties, and autoencoders reduce the dimensionality of the x ray images and extract relevant features. The performance of the proposed approach's is analyzed using a range of statistical methods, including confusion matrices, receiver operating characteristic curves, and precision-recall curves. The results are compared with those obtained using a baseline approach that relies on manual identification and classification of debris fragments. To evaluate the effectiveness of different machine learning methods, statistical tests such as t-tests, ANOVA, and cross-validation are performed, comparing the performance of CNNs, SVMs, clustering algorithms, and autoencoders. Additional analysis needs to be conducted to identify any sources of bias or variability that may affect the results, such as variations in imaging conditions or fragmentation patterns. Other topics explored are limitations, refinements, and the potential use of semi-supervised learning techniques, such as self-training to label unlabeled datasets and co-training using x-ray images taken from two different angles as two different models.

Saik Anam Siam↗

DOE OSTI2025

ICAT: The Interactive Corpus Analysis Tool

The Interactive Corpus Analysis Tool (ICAT) is a Python library for creating dashboards to explore textual datasets and build simple binary classification models to help filter through them and focus on entries of interest. This tool uses a form of interactive machine learning (IML), a paradigm of “machine teaching” (Simard et al., 2017) that sits at the intersection of the fields of human computer interaction (HCI), visual analytics, and machine learning. The intent of ICAT is to allow subject matter experts (SME) with limited to no experience in machine learning to benefit from an iterative human-in-the-loop (HITL) approach to building their own model without needing to understand the details of the underlying algorithm. This interactivity is achieved by allowing the user to create features, label data points, and visually manipulate a representation of the features to manually cluster and investigate data, while a model is trained on the fly based on these actions. ICAT is built on top of the Panel (Holoviz, 2018) library, using a combination of Vega, a custom IPyWidget using D3, and ipyvuetify, and is intended to be used inside of a Jupyter environment.

Martindale, Nathan [Oak Ridge National Laboratory ↗

NASA NTRS2016

Taxi Time Prediction at Charlotte Airport Using Fast-Time Simulation and Machine Learning Techniques

Accurate taxi time prediction is required for enabling efficient runway scheduling that can increase runway throughput and reduce taxi times and fuel consumptions on the airport surface. Currently NASA and American Airlines are jointly developing a decision-support tool called Spot and Runway Departure Advisor (SARDA) that assists airport ramp controllers to make gate pushback decisions and improve the overall efficiency of airport surface traffic. In this presentation, we propose to use Linear Optimized Sequencing (LINOS), a discrete-event fast-time simulation tool, to predict taxi times and provide the estimates to the runway scheduler in real-time airport operations. To assess its prediction accuracy, we also introduce a data-driven analytical method using machine learning techniques. These two taxi time prediction methods are evaluated with actual taxi time data obtained from the SARDA human-in-the-loop (HITL) simulation for Charlotte Douglas International Airport (CLT) using various performance measurement metrics. Based on the taxi time prediction results, we also discuss how the prediction accuracy can be affected by the operational complexity at this airport and how we can improve the fast time simulation model before implementing it with an airport scheduling algorithm in a real-time environment.

airport surface traffic↗

DOE OSTI2024

LandScan Global 2023: Silver Edition

For a quarter of a century, the LandScan Global (LSG) project has annually released a global, high-resolution gridded population dataset representing the ambient or unwarned population at a 30 arcsecond resolution. LSG supports a range of applications such as emergency management, disaster response, and human health and security for understanding populations at risk. The 2023 release of LSG, the LandScan Silver Edition, represents a major methodological leap forward while also leveraging previous knowledge—the previous year was the baseline for the current annual update carrying forward valuable knowledge of the built environment for the past quarter century—to train the machine learning models. Compared with annual releases over the past 24years, multiple advancements were made to different aspects of the methodology to achieve reproducibility, transparency, and consistent global propagation of solutions to modeling or population distribution issues identified during the review process. These novel changes include incorporation of the latest available geospatial inputs across the globe, machine learning models instead of manual modifications, population feature importance analysis, open-source solutions vs. proprietary software, generation of multiple global versions, analytic validations, and human-in-the-loop revisions to produce the final version. Additionally, algorithms—such as anomaly detection—were introduced to quickly identify areas of focus to develop a new and robust systematic review. Significant changes in modeled population distributions were observed between the 2022 and 2023 releases, largely attributable to improvements in data and methods and discussed thoroughly within this report. In summation, the LandScan Silver Edition leverages the best of the past quarter century of LSG legacy knowledge and continues a tradition of applying cutting-edge enhancements to serve as a new benchmark for accurate, actionable gridded population data

Lebakula, Viswadeep↗

NASA NTRSDate not supplied

Highlights of NASA’s Orbital Debris Program Office In Situ and Laboratory Measurements

NASA’s Orbital Debris Program Office (ODPO) maintains various returned spacecraft materials, capabilities, and facilities used for in situ and laboratory measurements that directly support orbital debris environmental models. In situ measurements include the analysis of exposed and returned hardware surfaces. These surfaces serve as passive sensors for the small-sized micrometeoroid and orbital debris (MMOD) flux below the sensitivity of ground-based radar and optical sensors. Various instruments and techniques are used to determine the size and depth of selected impact features, and – if feasible – the composition of the projectile material. Analysis of the impactor residues enables the differentiation of MM and OD for debris below 1 mm to support modeling the OD environment. In addition, projectiles identified as OD can be further differentiated in low-, medium-, and high- density impactors based on chemical analyses. In addition to in situ measurements, the ODPO has also worked in collaboration with the U.S. Space Force Space Systems Command (formerly the U.S. Air Force Space and Missile Systems Center), the Aerospace Corporation, and the University of Florida on a laboratory-based hypervelocity impact test, DebriSat, conducted at the Air Force Arnold Engineering Development Complex in 2014. The resulting data from this impact test series are being analyzed to assess the fragments’ sizes/masses, materials/densities, shapes, and other parameters of interest. The DebriSat project provides the data needed to update NASA’s breakup models and size estimation models using the simulated orbital breakup of a modern, low Earth orbit spacecraft. Ultimately, over 200,000 fragments from this impact test will be stored at NASA Johnson Space Center (JSC) and further analyzed by the ODPO. This project will also use machine learning techniques to infer physical parameters of fragments embedded in the soft-catch foam used in the impact experiment. Applied to X-ray imagery of the foam panels, these techniques promise to minimize human-in-the-loop processes for fragment extraction and physical characterization. A brief overview of this project and data collected will be presented. Lastly, the ODPO provides various capabilities hosted at NASA JSC for optical inspections and measurements using a variety of techniques and scientific instrumentation to support both in situ and laboratory measurements. The ODPO’s Optical Measurement Center (OMC) is an advanced facility for photometric and spectroscopic laboratory measurements of targets, including fragments from the DebriSat project. The OMC simulates telescopic observations by using space-like illumination conditions and source-target-sensor orientation techniques. Additionally, the OMC is uniquely equipped to acquire pseudo-bidirectional reflectance distribution data for broadband photometric measurements, thus removing aspect angle dependencies that can affect target size estimates using the optical size estimation model. Narrow-band surface material characterization using spectroscopic instrumentation gives insight into how the albedo parameter – also important in the optical size estimation model – may vary depending on the state of the material. The OMC also performs simulations of photometric measurements using optical ray-tracing software to model the OMC optical throughput. In addition to the OMC, the ODPO houses a start-of-the-art Fragment Analysis Facility that uses multiple microscopic inspection instruments to support in situ measurements and material characterization. An overview of both facilities will be highlighted in this paper.

Orbital Debris↗

NASA NTRSDate not supplied

Highlights of NASA’s Orbital Debris Program Office In Situ and Laboratory Measurements

NASA’s Orbital Debris Program Office (ODPO) maintains various returned spacecraft materials, capabilities, and facilities used for in situ and laboratory measurements that directly support orbital debris environmental models. In situ measurements include the analysis of exposed and returned hardware surfaces. These surfaces serve as passive sensors for the small-sized micrometeoroid and orbital debris (MMOD) flux below the sensitivity of ground-based radar and optical sensors. Various instruments and techniques are used to determine the size and depth of selected impact features, and – if feasible – the composition of the projectile material. Analysis of the impactor residues enables the differentiation of MM and OD for debris below 1 mm to support modeling the OD environment. In addition, projectiles identified as OD can be further differentiated in low-, medium-, and high- density impactors based on chemical analyses. In addition to in situ measurements, the ODPO has also worked in collaboration with the U.S. Space Force Space Systems Command (formerly the U.S. Air Force Space and Missile Systems Center), the Aerospace Corporation, and the University of Florida on a laboratory-based hypervelocity impact test, DebriSat, conducted at the Air Force Arnold Engineering Development Complex in 2014. The resulting data from this impact test series are being analyzed to assess the fragments’ sizes/masses, materials/densities, shapes, and other parameters of interest. The DebriSat project provides the data needed to update NASA’s breakup models and size estimation models using the simulated orbital breakup of a modern, low Earth orbit spacecraft. Ultimately, over 200,000 fragments from this impact test will be stored at NASA Johnson Space Center (JSC) and further analyzed by the ODPO. This project will also use machine learning techniques to infer physical parameters of fragments embedded in the soft-catch foam used in the impact experiment. Applied to X-ray imagery of the foam panels, these techniques promise to minimize human-in-the-loop processes for fragment extraction and physical characterization. A brief overview of this project and data collected will be presented. Lastly, the ODPO provides various capabilities hosted at NASA JSC for optical inspections and measurements using a variety of techniques and scientific instrumentation to support both in situ and laboratory measurements. The ODPO’s Optical Measurement Center (OMC) is an advanced facility for photometric and spectroscopic laboratory measurements of targets, including fragments from the DebriSat project. The OMC simulates telescopic observations by using space-like illumination conditions and source-target-sensor orientation techniques. Additionally, the OMC is uniquely equipped to acquire pseudo-bidirectional reflectance distribution data for broadband photometric measurements, thus removing aspect angle dependencies that can affect target size estimates using the optical size estimation model. Narrow-band surface material characterization using spectroscopic instrumentation gives insight into how the albedo parameter – also important in the optical size estimation model – may vary depending on the state of the material. The OMC also performs simulations of photometric measurements using optical ray-tracing software to model the OMC optical throughput. In addition to the OMC, the ODPO houses a start-of-the-art Fragment Analysis Facility that uses multiple microscopic inspection instruments to support in situ measurements and material characterization. An overview of both facilities will be highlighted in this paper.

Orbital Debris↗

NASA NTRS2015

Taxi Time Prediction at Charlotte Airport Using Fast-Time Simulation and Machine Learning Techniques

Accurate taxi time prediction can be used for more efficient runway scheduling to increase runway throughput and reduce taxi times and fuel consumptions on the airport surface. This paper describes two different approaches to predicting taxi times, which are a data-driven analytical method using machine learning techniques and a fast-time simulation-based approach. These two taxi time prediction methods are applied to realistic flight data at Charlotte Douglas International Airport (CLT) and assessed with actual taxi time data from the human-in-the-loop simulation for CLT airport operations using various performance measurement metrics. Based on the preliminary results, we discuss how the taxi time prediction accuracy can be affected by the operational complexity at this airport and how we can improve the fast-time simulation model for implementing it with an airport scheduling algorithm in real-time operational environment.

Lee, Hanbong↗

DOE OSTI2025

Active oversight and quality control in standard Bayesian optimization for autonomous experiments

The fusion of experimental automation and machine learning has catalyzed a new era in materials research, prominently featuring Gaussian Process (GP) Bayesian Optimization (BO) driven autonomous experiments. Here we introduce a Dual-GP approach that enhances traditional GPBO by adding a secondary surrogate model to dynamically constrain the experimental space based on real-time assessments of the raw experimental data. This Dual-GP approach enhances the optimization efficiency of traditional GPBO by isolating more promising space for BO sampling and more valuable experimental data for primary GP training. We also incorporate a flexible, human-in-the-loop intervention method in the Dual-GP workflow to adjust for unanticipated results. We demonstrate the effectiveness of the Dual-GP model with synthetic model data and implement this approach in autonomous pulsed laser deposition experimental data. This Dual-GP approach has broad applicability in diverse GPBO-driven experimental settings, providing a more adaptable and precise framework for refining autonomous experimentation for more efficient optimization.

36 MATERIALS SCIENCE↗

NASA NTRS2024

Digital Lunar Exploration Sites (DLES) Terrain Crafting

Humans will soon be returning to the surface of the Moon with NASA’s Artemis program. The Artemis program is an international collaboration that will consist of a complex series of space systems and missions to explore the lunar surface and pave the way for the future exploration of Mars. NASA and its partners rely heavily on simulation for lighting and navigation studies as well as training astronauts, flight controllers, and mission support staff. The NASA Exploration Systems Simulations (NExSyS) team in the Simulation and Graphics Branch (ER7) in the Engineering Directorate at NASA’s Johnson Space Center has built up many simulation products to support this effort, one of which is the Digital Lunar Exploration Sites (DLES). DLES is a collection of products used to simulate and render the lunar surface in a digital environment. We discussed and presented an overview of the DLES products at the 2022 IEEE Aerospace Conference in Big Sky, MT with a paper titled "Digital Lunar Exploration Sites". This “DLES Terrain Crafting” paper will expand on the information previously provided in “DLES” paper and dive deeper into the details of the terrain crafting process and the toolsets used to support this task. The best digital data currently available of the lunar surface is provided by the Lunar Reconnaissance Orbiter (LRO). Its Lunar Orbiter Laser Altimeter (LOLA) achieves an impressive resolution of 5m per pixel at the Lunar South Pole (LSP) and can generate datasets covering a large continuous region near the LSP. There are a few additional methods, such as Shape from Shading which can infer higher resolution data (up to 1m per pixel) from the LRO Narrow Angle Camera (NAC) images. However, surface-based simulations require higher-resolution data, and this paper will discuss the process of enhancing the terrain to meet that need. The process begins with capturing statistical data of craters in the regions of interest using images provided by the LRO NAC. This data is then used to scatter artificial features which are not captured in the truth data, resulting in an enhanced DEM with a much higher resolution of 20cm per pixel. Many tools were built up to assist in the creation of these artificial Digital Elevation Models (DEM), which this paper will discuss in detail. DEMs themselves are a very powerful representation of a planetary surface, and many operations and tools can utilize the data they contain. This paper includes a description of the rendering of the lunar surface in a graphics engine, generation of contact patches to simulate tire to ground interaction, and ray tracing utilities to model Line of Sight (LOS) interactions with the terrain. This paper will also explore some new tool sets currently under development which aim to utilize Machine Learning (ML) to assist in the identification of craters from LRO NAC imagery. While this is not a novel idea, the NExSyS team is developing a unique approach which may result in more robust identification of crater characteristics.

Artemis↗

NASA NTRS2021

Integrated Demand Management Techport Closeout

Over the period 2016 to 2020, Integrated Demand Management (IDM) concept, procedures, and tools have been developed - first for clear-weather and a single airport constraint and then expanded to handle a multi-constraint problem during convective weather at Newark (EWR), LaGuardia (LGA) and Philadelphia (PHL) airports. The concept was evaluated in a series of human-in-the-loop simulations to confirm concept benefits in terms of better schedule predictability, reduction of delays, and increased throughput, especially during convective weather. In addition, other conditions with mixed participation of multi-trajectories from the airlines were evaluated that showed significant benefits to the individual airlines as well as the overall traffic flow. The IDM concept was initiated in the SMART-NAS project, was completed under the ATM-X project, and was developed collaboratively with the FAA and airline partners. Over the course of IDM development, NASA researchers produced 19 conference papers and publications. Outside supporting organizations, funded by IDM, produced 20 additional conference papers and publications, in which they advanced fundamental research on topics such as better stochastic traffic demand prediction, and application of machine learning techniques for modeling traffic management initiatives. Final concept procedures and tool specifications have been transferred to the FAA Air Traffic Organization Operational Concepts, Validation, and Requirements group.

William N Chan↗

NASA NTRSDate not supplied

Phenomena Portal: Large- Scale Visual Exploration of Atmospheric Phenomena

The Earth science community is experiencing a high influx of remote sensing data due to recent advancements in sensor technology. This enables the community to extend their research on a larger scale than ever before. Unfortunately, traditional data processing techniques do not scale well to these new, high volume data sources. State-of-the-art machine learning (ML) pipelines have been proven to overcome these burdens in various other fields but are underexploited within the physical sciences community. Moreover, ML is reliant on labeled data, which is currently sparsely available, owing to the fact that ML adoption is still in the early stages within the Earth and atmospheric science communities. To address these issues, we developed the Phenomena Portal, a visual exploration tool that uses ML to detect various atmospheric phenomena on a global scale. This allows the Earth and atmospheric science communities to view trends of occurrences of phenomena, identify potential relationships between them, and analyze spatiotemporal patterns over time. These detections can also serve as initial labeled data for ML research pertaining to the respective phenomena. The tool also incorporates feedback from subject matter experts to further improve the model detection accuracy, thereby facilitating human-in-the-loop. This presentation will provide an overview of the ML model development and cloud deployment. We also discuss the capabilities of the user interface for displaying the detections.

Muthukumaran Ramasubramanian↗

NASA NTRS2024

Artificial Intelligence Medical Support for Long-Duration Space Missions

We envision an artificial intelligence (AI) based system that will provide support and recommendations to the crew medical officer (CMO) and ground flight surgeon during long-duration space missions. Such a system would be pretrained on the knowledgebase of clinical knowledge on Earth, minimizing the amount of Earth data that needs to be transferred into space. Then during deployment, the system would be constantly refined through active learning from diverse streams of data from sensors in the spacecraft, data collected daily from individual astronauts, and human-in-the-loop feedback from the crew. The model could be interrogated for predictions and recommendations on personalized crew health based on the overall status of the spacecraft, medicinal stores, and status of other crew members. Adaptation techniques would be used to incorporate spaceflight data that have very different distributions from the training data due to the extreme environment. Edge computing and the most advanced neuromorphic processing would enable computation in scenarios with low power and bandwidth, while dimensionality reduction would be employed to ensure that the input data streams from spaceflight are as small as possible. In order to realize this long-term vision, several hardware and software aspects need to be developed and assembled. First, models pretrained on Earth biomedical data would need to be evaluated for predictive accuracy, and the best one selected. That model would need to be adapted to learn from diverse, sparse, and inconsistently measured data streams, as well as human-in-the-loop feedback. A data integration, standardization, and dimensionality reduction methodology would need to be developed to handle all data types and feed them into the model. Once the software and data infrastructure is developed, it would need to be integrated with small footprint compute processors and tested in high-radiation, high-vibration, unregulated temperature situations. As a short-term goal, we recommend to focus on the development of the data and model software structure. Several large language models (LLM) already exist that have been trained on Earth biomedical and clinical knowledgebases, including BioMedLLM, Med-PaLM, SPOKE LLM, and Foresight. These models need to be evaluated for accuracy and the best one chosen for a proof-of-concept structure, while maintaining awareness of the accelerating AI field and incorporating any newly improved model architectures as needed. Then, we recommend to develop a database of synthetic data types to mimic the diverse data streams that are expected in a long-duration space mission. This should include environmental and microbial data from the spacecraft, non-invasive data from wearables and point-of-care devices employed by astronauts, and more invasive molecular and physiological monitoring of clinical and biomarker data from astronauts. The data standardization methodology should be developed, and these data streams used to refine the clinical LLM. Several scenarios should be developed that could plausibly come up in a long-duration space mission, and changes or aberrations introduced to the data at specific times to mimic these scenarios. Then, question and answer tasks should be designed to interrogate the model for predictions and recommendations, with acceptable answers already identified.

Artificial Intelligence↗

DOE OSTI2024

Toward Accelerating Discovery via Physics-Driven and Interactive Multifidelity Bayesian Optimization

Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and often nondifferentiable parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition spaces of combinatorial libraries, processing spaces, and molecular embedding spaces. Often these systems are expensive or time consuming to evaluate a single instance, and hence classical approaches based on exhaustive grid or random search are too data intensive. This resulted in strong interest toward active learning methods such as Bayesian optimization (BO) where the adaptive exploration occurs based on human learning (discovery) objective. However, classical BO is based on a predefined optimization target, and policies balancing exploration and exploitation are purely data driven. In practical settings, the domain expert can pose prior knowledge of the system in the form of partially known physics laws and exploration policies often vary during the experiment. Here, we propose an interactive workflow building on multifidelity BO (MFBO), starting with classical (data-driven) MFBO, then expand to a proposed structured (physics-driven) structured MFBO (sMFBO), and finally extend it to allow human-in-the-loop interactive interactive MFBO (iMFBO) workflows for adaptive and domain expert aligned exploration. These approaches are demonstrated over highly nonsmooth multifidelity simulation data generated from an Ising model, considering spin–spin interaction as parameter space, lattice sizes as fidelity spaces, and the objective as maximizing heat capacity. Detailed analysis and comparison show the impact of physics knowledge injection and real-time human decisions for improved exploration with increased alignment to ground truth. Here, the associated notebooks allow to reproduce the reported analyses and apply them to other systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

matsim-agents v1.0

matsim-agents is a multi-agent AI framework for atomistic materials simulation and discovery. It orchestrates large language models (LLMs), machine-learned interatomic potentials (MLIPs), and DFT codes into a single agentic loop running on laptops and DOE leadership-class supercomputers. MULTI-AGENT ORCHESTRATION A LangGraph state machine with three nodes: a Planner that converts a natural-language research objective into structured tasks; an Executor that dispatches atomistic tools and loops until the queue is empty; and an Analyst that summarizes results into a human-readable report. State is checkpointed after every step and human-in-the-loop gates can be inserted at any edge. HYPOTHESIS-DRIVEN DISCOVERY CHAT An interactive REPL (matsim-agents chat) that couples LLM dialogue with atomistic simulation. Chemical formulas are automatically detected in conversation turns and trigger a full crystal-phase exploration: structure generation → relaxation → stability scoring → result injection back into the conversation, creating a closed hypothesis-refinement loop. CRYSTAL PHASE ENUMERATION Given a composition, the phase explorer enumerates prototypes by stoichiometry: elemental (fcc/bcc/hcp/sc/diamond), binary 1:1 (rocksalt/CsCl/zincblende/ wurtzite/fluorite/rutile), ternary 1:1:3 (cubic perovskite), ternary 1:2:4 (perovskite + spinel), quaternary 1:1:2:6 (Fm-3m double perovskite). 2-D prototypes (graphene, h-BN, MoS2 2H/1T) and multilayer stacking are also supported via --include-2d and --num-layers. SUPERCELL GENERATION AND SITE DECORATION Auto-tiling to a minimum atom count (--min-atoms), explicit NxNxN tiling (--supercell), symmetry-distinct site decorations (--n-orderings), and isotropic lattice-scale sweeps (--lattice-scales) for volume bracketing. MLFF RELAXATION AND STABILITY SCORING HydraGNN (multi-headed GNN) drives structure relaxation via ASE with FIRE, BFGS, or BFGSLineSearch. Stability output: delta-E/atom ranking across phases and a max-residual-force dynamical-stability proxy. Other MLIPs (MACE, NequIP, Orb) can be plugged in through the same interface. DFT BACKENDS Quantum ESPRESSO pw.x and VASP 6.6 are first-class labellers. Both have validated GPU builds and SLURM/PBS launchers for three DOE platforms: Frontier (AMD MI250X, ROCm), Aurora (Intel PVC, oneAPI), Perlmutter (NVIDIA A100, CUDA). QE produces ~100 binaries (pw.x, ph.x, epw.x, ...). VASP supports scf, relax, vc-relax, and vc-relax-shape run types. ACTIVE-LEARNING LOOP matsim-agents al run CONFIG.yaml drives an iterative HydraGNN-DFT loop: MD generates candidates → ensemble/MC-dropout uncertainty selects the most informative → DFT labels them in parallel inside one allocation → dataset grows → HydraGNN retrains → repeat. DFT backend is a single YAML toggle (dft.backend: vasp | qe). LLM-generated seed structures are supported (no curated POSCAR library needed). Config uses ${VAR}, ${VAR:-default}, ${VAR:?msg} shell-style substitution for cross-user/cross-site portability. LLM BACKENDS Ollama (local, default), vLLM (HPC multi-GPU serving), OpenAI, Anthropic, HuggingFace Transformers+Accelerate. Selected at runtime via flag or env var with no code changes. HPC PORTABILITY Same Python entry points run on Frontier (ROCm 7.2), Aurora (oneAPI), and Perlmutter (CUDA 12). DFT and ML stacks are never co-loaded in the same shell; they couple through the scheduler and filesystem. Advanced multi-node launchers (serve, discovery-chat, single-relaxation, active-learning, QE warm-start) are provided for all three platforms. CODABENCH COMPETITION BUNDLE A self-contained benchmark: 159 atomistic test structures across 11 material classes, 5 tasks (formation energy, forces, ML relaxation, AI-DFT relaxation, phase stability ranking), public/private leaderboard split (30/70), and four ready-to-run baselines: MACE-MP-0, HydraGNN, UMA, AllScAIP.

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗

DOE OSTI2025

Application of Artificial Intelligence/Machine Learning to Operations Research

This report examines the transformative impact of Artificial Intelligence (AI) and Machine Learning (ML) on operations research, private industry, and government sectors, highlighting their applications in automating processes, enhancing decision-making, and optimizing complex systems. AI/ML technologies have revolutionized industries through predictive maintenance, supply chain optimization, and autonomous systems, while also advancing public safety and defense operations. However, challenges such as data integrity, model transparency, and the need for human oversight persist, particularly in high-consequence environments. The report emphasizes the critical role of explainable AI (XAI) and human-computer interaction models like Human-in-the-Loop (HITL) and Human-on-the-Loop (HOTL) in fostering trust and accountability. Balancing automation with ethical responsibility and transparency is essential for the continued successful integration of AI/ML into operational and strategic decision-making frameworks.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2018

Impact of Advanced Synoptics and Simplified Checklists During Aircraft Systems Failures

Abstract—Natural human capacities are becoming increasingly mismatched to the enormous data volumes, processing capabilities, and decision speeds demanded in today’s aviation environment. Increasingly Autonomous Systems (IAS) are uniquely suited to solve this problem. NASA is conducting research and development of IAS - hardware and software systems, utilizing machine learning algorithms, seamlessly integrated with humans whereby task performance of the combined system is significantly greater than the individual components. IAS offer the potential for significantly improved levels of performance and safety that are superior to either human or automation alone. A human-in-the-loop test was conducted in NASA Langley’s Integration Flight Deck B-737-800 simulator to evaluate advanced synoptic pages with simplified interactive electronic checklists as an IAS for routine air carrier flight operations and in response to aircraft system failures. Twelve U.S. airline crews flew various normal and non-normal procedures and their actions and performance were recorded in response to failures. These data are fundamental to and critical for the design and development of future increasingly autonomous systems that can better support the human in the cockpit. Synoptic pages and electronic checklists significantly improved pilot responses to non-normal scenarios, but implementation of these aids and other intelligent assistants have barriers to implementation (e.g., certification cost) that must overcome.

Etherington, Timothy J.↗