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

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Semi-automated Design of Artificial Intelligence Earth Science Models

Prediction and observation of water cycles involve not only patterns isolated in space and time, but rather modeling complex spatio-temporal relationships across multiple sources of data and domains. For instance, Evapotranspiration (ET) and Leaf Area Indexes (LAI) are two critical components in DOE’s Energy Exascale Earth System Model (E3SM). Accurate assessments of ET and LAI are critical for understanding hydrological processes, deforestation, crop yield, and irrigation impacts. However, current ET estimates for global simulations are available at very coarse spatial resolution. They are usually derived from satellite data based on broad plant functional types (PFT), which fail to capture the fine-scale variations due to change in vegetation type across the globe. Within this context and in light of the data-model integration challenges highlighted in the EESSD Strategic Plan, the new era of AI model development for geosciences calls for data-driven methods that provide domain scientists with estimations of parameters such as PFT and LAI in an efficient, interpretable, and easy-to-operate manner.

Ambrozio Dias, Philipe↗
DOE OSTI2025

AI Benchmark Democratization and Carpentry

Benchmarks are a cornerstone of modern machine learning, enabling reproducibility, comparison, and scientific progress. However, AI benchmarks are increasingly complex, requiring dynamic, AI-focused workflows. Rapid evolution in model architectures, scale, datasets, and deployment contexts makes evaluation a moving target. Large language models often memorize static benchmarks, causing a gap between benchmark results and real-world performance. Beyond traditional static benchmarks, continuous adaptive benchmarking frameworks are needed to align scientific assessment with deployment risks. This calls for skills and education in AI Benchmark Carpentry. From our experience with MLCommons, educational initiatives, and programs like the DOE's Trillion Parameter Consortium, key barriers include high resource demands, limited access to specialized hardware, lack of benchmark design expertise, and uncertainty in relating results to application domains. Current benchmarks often emphasize peak performance on top-tier hardware, offering limited guidance for diverse, real-world scenarios. Benchmarking must become dynamic, incorporating evolving models, updated data, and heterogeneous platforms while maintaining transparency, reproducibility, and interpretability. Democratization requires both technical innovation and systematic education across levels, building sustained expertise in benchmark design and use. Benchmarks should support application-relevant comparisons, enabling informed, context-sensitive decisions. Dynamic, inclusive benchmarking will ensure evaluation keeps pace with AI evolution and supports responsible, reproducible, and accessible AI deployment. Community efforts can provide a foundation for AI Benchmark Carpentry.

von Laszewski, Gregor [Virginia U.]↗
DOE OSTI2025

Data-Enabled Fusion Technology (Final Scientific/Technical Report)

Advancing Scientific Understanding in Fusion Energy and Machine Learning This research represented a significant step forward in machine learning (ML) applications for fusion energy experiments. The project integrated advanced data-driven modeling, optimization techniques, and artificial intelligence to enhance the predictive capabilities and operational efficiency of plasma-based fusion systems. Specifically, tasks focused on ML-enhanced diagnostics, operator guidance tools, and predictive modeling helped improve the ability to interpret complex fusion experiments. Key areas of advancement included: 1) data-driven plasma control, i.e., using ML algorithms to optimize experimental conditions and classify plasma behaviors based on historical data; 2) spectroscopy and diagnostics, i.e., applying AI models to extract previously inaccessible insights from experimental spectroscopy data; and 3) configuration mapping and operator guidance, i.e., developing a predictive framework to assist scientists in identifying the most effective experimental parameters, reducing reliance on manual adjustments. By refining these ML-driven techniques, the project contributed to the broader scientific community’s understanding of plasma dynamics and fusion energy viability. Technical Effectiveness and Economic Feasibility The methods investigated demonstrated high technical effectiveness, as reflected in milestones assessing the predictive accuracy, performance, and optimization of fusion configurations. The development of an Operator Guidance Tool (OGT), for example, led to more precise control of plasma conditions by learning from experimental data and offering real-time adjustments. From an economic standpoint, DeFT provided: 1) the ability to reduce trial-and-error experimentation, which lowered operational costs; 2) improved data interpretation methods, which enabled more efficient resource allocation in large-scale fusion research projects; and 3) the automation of key diagnostic tasks, which reduced manual labor and human error, increasing overall efficiency. 13 The final assessments of predictive models and optimization strategies demonstrated that these approaches were scalable and could be implemented across multiple fusion energy research programs. Public Benefit and Societal Impact This project contributed directly to the broader goal of achieving sustainable and commercially viable fusion energy, which had profound implications for clean energy production and climate change mitigation. The integration of AI-driven solutions into fusion research: 1) sped up scientific discovery, accelerating progress towards achieving energy breakthroughs; 2) reduced the cost of experimentation, making fusion research more accessible; and 3) provided a framework for future AI applications in high-energy physics, benefiting adjacent fields like space exploration, material science, and renewable energy. Additionally, by fostering collaborations between AI researchers and plasma physicists, this project promoted interdisciplinary innovation that could lead to broader applications beyond fusion research.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

First Observation of a Three-Resonance Structure in e + e − → Nonopen Charm Hadrons

We report the measurement of the inclusive cross sections for e + e − → nOCH (where nOCH denotes non-open charm hadrons) with improved precision at center-of-mass (c.m.) energies from 3.645 to 3.871 GeV. We observe three resonances: R ( 3760 ) , R ( 3780 ) , and R ( 3810 ) with significances of 8.1 σ , 13.7 σ , and 8.8 σ , respectively. The R ( 3810 ) state is observed for the first time, while the R ( 3760 ) and R ( 3780 ) states are observed for the first time in the nOCH cross sections. Two sets of resonance parameters describe the energy-dependent line shape of the cross sections well. In set I [set II], the R ( 3810 ) state has mass ( 3805.7 ± 1.1 ± 2.7 ) [ ( 3805.7 ± 1.1 ± 2.7 ) ] MeV / c 2 , total width ( 11.6 ± 2.9 ± 1.9 ) [ ( 11.5 ± 2.8 ± 1.9 ) ] MeV , and an electronic width multiplied by the nOCH decay branching fraction of ( 10.9 ± 3.8 ± 2.5 ) [ ( 11.0 ± 3.4 ± 2.5 ) ] eV . In addition, we measure the branching fractions B [ R ( 3760 ) → nOCH ] = ( 25.2 ± 16.1 ± 30.4 ) % [ ( 6.4 ± 4.8 ± 7.7 ) % ] and B [ R ( 3780 ) → nOCH ] = ( 12.3 ± 6.6 ± 8.3 ) % [ ( 10.4 ± 4.8 ± 7.0 ) % ] for the first time. The R ( 3760 ) state can be interpreted as an open-charm (OC) molecular state, but containing a simple four-quark state component. The R ( 3810 ) state can be interpreted as a hadrocharmonium state. Published by the American Physical Society 2024

Physics↗
DOE OSTI2022

I ntera C hem : Exploring Excited States in Virtual Reality with Ab Initio Interactive Molecular Dynamics

InteraChem is an ab initio interactive molecular dynamics (AI-IMD) visualizer that leverages recent advances in virtual reality hardware and software, as well as the graphical processing unit (GPU)-accelerated TeraChem electronic structure package, in order to render quantum chemistry in real time. We introduce the exploration of electronically excited states via AI-IMD using the floating occupation molecular orbital-complete active space configuration interaction method. The optimization tools in InteraChem enable identification of excited state minima as well as minimum energy conical intersections for further characterization of excited state chemistry in small- to medium-sized systems. We demonstrate that finite-temperature Hartree–Fock theory is an efficient method to perform ground state AI-IMD. InteraChem allows users to track electronic properties such as molecular orbitals and bond order in real time, resulting in an interactive visualization tool that aids in the interpretation of excited state chemistry data and makes quantum chemistry more accessible for both research and educational purposes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Designing alloys with process-mapping AI pre-trained on empirical knowledge

<span style="font-family: Calibri, sans-serif; font-size: 12pt;">Accelerated materials design should match the recent trends in the product development cycles. Materials data analytics can be used to significantly shorten development time of specialized alloys needed for next generation energy applications. However, it faces a challenge of scarce data available for training ML models. Incorporation of the domain knowledge into deep-learning graph structure via fuzzy pre-training and causal process imitation presents a viable approach to developing accurate data-driven models and reliable alloy design tools, with limited datasets. Artificial Intelligence (AI) was used in this study to incorporate such knowledge in the domain-specific computational tool, pyroMind. The tool provides not only novel design ideas but also their interpretation via physics and engineering concepts.</span>

Romanov, Vyacheslav↗
DOE OSTI2024

Study of e + e − → π + π − π 0 at s from 2.00 to 3.08 GeV at BESIII

With the data samples taken at center-of-mass energies from 2.00 to 3.08 GeV with the BESIII detector at the BEPCII collider, a partial wave analysis on the e + e − → π + π − π 0 process is performed. The Born cross sections for e + e − → π + π − π 0 and its intermediate processes e + e − → ρ π and ρ ( 1450 ) π are measured as functions of s . The results for e + e − → π + π − π 0 are consistent with previous results measured with the initial state radiation method within one standard deviation, and improve the uncertainty by a factor of ten. By fitting the line shapes of the Born cross sections for the e + e − → ρ π and e + e − → ρ ( 1450 ) π , a structure with mass M = 2119 ± 11 ± 15 MeV / c 2 and width Γ = 69 ± 30 ± 5 MeV is observed with a significance of 5.9 σ , where the first uncertainties are statistical and the second ones are systematic. This structure can be interpreted as an excited ω state. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

Enhancing Diagnosis through AI-driven Analysis of Reflectance Confocal Microscopy

Reflectance Confocal Microscopy (RCM) is a non-invasive imaging technique used in biomedical research and clinical dermatology. It provides virtual high-resolution images of the skin and superficial tissues, reducing the need for physical biopsies. RCM employs a laser light source to illuminate the tissue, capturing the reflected light to generate detailed images of microscopic structures at various depths. Recent studies explored AI and machine learning, particularly CNNs, for analyzing RCM images. Our study proposes a segmentation strategy based on textural features to identify clinically significant regions, empowering dermatologists in effective image interpretation and boosting diagnostic confidence. This approach promises to advance dermatological diagnosis and treatment.

Yoon, Hong-Jun↗
DOE OSTI2026

RC-SFA Data Management Templates and Guidance for Standardized, Reusable AI-Ready Data Packages

This data package provides templates and supporting documentation developed by the River Corridor Science Focus Area (RC-SFA; https://www.pnnl.gov/projects/river-corridor) to communicate its approach to managing and publishing AI-ready data. The package is intended to help data users and data producers understand the structures, metadata practices, and quality-control approaches that support consistent, reusable, and machine-actionable data products across RC-SFA studies. Rather than focusing on a single experimental dataset, this package documents the data management framework used to make RC-SFA data easier to find, ingest, navigate, and interpret. The materials in this package reflect RC-SFA practices for standardized data package organization, including the use of a human- and machine-readable README, file-level metadata, data dictionaries, descriptive file naming, method identifiers, and automated and review-based quality assurance procedures. Together, these components illustrate how RC-SFA extends FAIR data principles toward AI-readiness by prioritizing deep metadata, consistency across data packages, and support for informed downstream reuse by both humans and computational tools. This dataset is comprised of (1) readme; (2) presentation slides with an overview of RC-SFA approach and guidance; (3) document of RC-SFA best practices; (4) data dictionary (dd); (5) file level metadata (flmd); and a subfolder containing templates for dd and flmd. All files are .csv and .pdf. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About.

AI-readiness↗
DOE OSTI2023

Implementation of AI/DEEP learning disruption predictor into a plasma control system

Abstract This paper reports on advances in the state‐of‐the‐art deep learning disruption prediction models based on the Fusion Recurrent Neural Network (FRNN) originally introduced in a 2019 NATURE publication [ https://doi.org/10.1038/s41586‐019‐1116‐4 ]. In particular, the predictor now features not only the “disruption score,” as an indicator of the probability of an imminent disruption, but also a “sensitivity score” in real time to indicate the underlying reasons for the imminent disruption. This adds valuable physics interpretability for the deep learning model and can provide helpful guidance for control actuators now implemented into a modern plasma control system (PCS). The advance is a significant step forward in moving from modern deep learning disruption prediction to real‐time control and brings novel AI‐enabled capabilities relevant for application to the future burning plasma ITER system. Our analyses use large amounts of data from JET and DIII‐D vetted in the earlier NATURE publication. In addition to “when” a shot is predicted to disrupt, this paper addresses reasons “why” by carrying out sensitivity studies. FRNN is accordingly extended to use more channels of information, including measured DIII‐D signals such as (i) the “n1rms” signal that is correlated with the n = 1 modes with finite frequency, including neoclassical tearing mode and sawtooth dynamics; (ii) the bolometer data indicative of plasma impurity control; and (iii) “q‐min”—the minimum value of the safety factor relevant to the key physics of kink modes. The additional channels and interpretability features expand the ability of the deep learning FRNN software to provide information about disruption subcategories as well as more precise and direct guidance for the actuators in a PCS.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Explainable Neural Architecture Search (XNAS)

Code for the paper Learning Interpretable Models Through Multi-Objective Neural Architecture Search by Zachariah Carmichael, Tim Moon, and Sam Ade Jacobs. Monumental advances in deep learning have led to unprecedented achievements across a multitude of domains. While the performance of deep neural networks is indubitable, the architectural design and interpretability of such models are nontrivial. Research has been introduced to automate the design of neural network architectures through neural architecture search (NAS). Recent progress has made these methods more pragmatic by exploiting distributed computation and novel optimization algorithms. However, there is little work in optimizing architectures for interpretability. To this end, we propose a multiobjective distributed NAS framework that optimizes for both task performance and introspection. We leverage the non-dominated sorting genetic algorithm (NSGA-II) and explainable AI (XAI) techniques to reward architectures that can be better comprehended by humans. The framework is evaluated on several image classification datasets. We demonstrate that jointly optimizing for introspection ability and task error leads to more disentangled architectures that perform within tolerable error.

Carmichael, ZachariahJ↗
DOE OSTI2021

Semi-automated Design of Artificial Intelligence Earth Systems Models

Prediction and observation of water cycles at various scales involve not only patterns isolated in space and time, but also modeling of complex spatio-temporal relationships across multiple domains. For instance, evapotranspiration (ET) and leaf area indexes (LAI) are two parameters that are needed to accurately model and understand land-atmosphere processes. Accurate assessments of ET and LAI are critical for understanding hydrological processes, deforestation, crop yield, and irrigation impacts. However, ET estimates for global simulations are available at very coarse spatial resolution. They are usually derived from satellite data based on broad plant functional types (PFTs), which fail to capture fine-scale variations because of changes in vegetation type across the globe. Similarly LAI estimates have typically been derived from vegetation indices at global scales or estimated locally using physical models, both of which suffer from a range of uncertainties that impact model sensitivity. The new era of AI model development for Earth systems (ES) calls for data-driven methods that provide domain scientists with uncertainty-aware estimations of biophysical parameters such as ET and LAI in a generalizable, interpretable, and discoverable manner.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2011

Investigation of the Crust of the Pannonian Basin, Hungary Using Low-Altitude CHAMP Horizontal Gradient Magnetic Anomalies

The Pannonian Basin is a deep intra-continental basin that formed as part of the Alpine orogeny. It is some 600 by 500 km in area and centered on Hungary. This area was chosen since it has one of the thinnest continental crusts in Europe and is the region of complex tectonic structures. In order to study the nature of the crustal basement we used the long-wavelength magnetic anomalies acquired by the CHAMP satellite. The SWARM constellation, scheduled to be launched next year, will have two lower altitude satellites flying abreast, with a separation of between ca. 150 to 200 km. to record the horizontal magnetic gradient. Since the CHAMP satellite has been in orbit for eight years and has obtained an extensive range of data, both vertically and horizontally there is a large enough data base to compute the horizontal magnetic gradients over the Pannonian Basin region using these many CHAMP orbits. We recomputed a satellite magnetic anomaly map, using the spherical-cap method of Haines (1985), the technique of Alsdorf et al. (1994) and from spherical harmonic coefficients of MF6 (Maus et aI., 2008) employing the latest and lowest altitude CHAMP data. We then computed the horizontal magnetic anomaly gradients (Kis and Puszta, 2006) in order to determine how these component data will improve our interpretation and to preview what the SW ARM mission will reveal with reference to the horizontal gradient anomalies. The gradient amplitude of an 1000 km northeast-southwest profile through our horizontal component anomaly map varied from 0 to 0.025 nT/km with twin positive anomalies (0.025 and 0.023 nT/km) separated by a sharp anomaly negative at o nT/km. Horizontal gradient indicate major magnetization boundaries in the crust (Dole and Jordan, 1978 and Cordell and Grauch, 1985). Our gradient anomaly was modeled with a twodimensional body and the anomaly, of some 200 km, correlates with a 200 km area of crustal thinning in the southwestern Pannonian Basin.

Taylor, Patrick T.↗
DOE OSTI2024

Fracture Characterization Via AI‐Assisted Analysis of Temperature Logs

Abstract Fractures control fluid flow, mass transport, and heat transfer in a geothermal reservoir. This makes accurate characterization of fracture networks a prerequisite for optimal design and control of a reservoir's exploitation. We develop a deep‐learning procedure to identify fracture locations via interpretation of temporally and spatially continuous downhole temperature measurements. A long short‐term memory fully convolutional network (LSTM‐FCN) is used both to capture long‐term dependencies in sequential temperature data and to distill local features around fractures. A wellbore and fractured‐reservoir thermal model is established to generate temperature data for network training. The trained LSTM‐FCN exhibits a unique ability to detect multiple fractures intersecting a borehole. We use the LSTM‐FCN algorithm to evaluate the effectiveness of different‐stage wellbore temperature measurements on fracture detection in a complex fractured system. Our experiments reveal that the use of various‐stage temperature information as an input feature set improves the robustness of fracture detection to noise interference. This study indicates the practical feasibility of obtaining accurate fracture‐network reconstructions from temperature signals, at reasonable computational cost.

Yang, Xiaoyu↗
NASA NTRS2019

Deep Learning Method for Detecting Precursors to Adverse Events

With the recent advancements in Deep Learning methods, the ability to model large complex heterogeneous data sets are fundamentally changing industry and research. Coupled with hardware improvements, and ease of implementation, a wide variety of deep neural network architectures can quickly be developed to solve a sweeping range of problems such as: object detection in images, automatic healthcare diagnosis using heterogenous data sources, real time language translating and sentence prediction, upscaling low resolution images, and forecasting of multivariate timeseries. Generally, many of these architectures outperform classical machine learning approaches in their respective tasks, however, this typically comes at a cost of interpretability. These black box algorithms generally suffer from lack of transparency in both model complexity as well as the rationale behind the prediction. This lack of comprehension, is driving an emerging area of interest in “Explainable AI”. An algorithm called: “Deep Temporal Multiple Instance Learning”1 was a recently developed to identify precursors to adverse events and has been applied in the aviation domain. The deep learning architecture is designed to capture the evolution of the probability of the outcome over the time preceding the adverse event using a multiple instance learning approach as illustrated in Figure 1. Precursors are defined when the probability of the event has exceeded a threshold at some point in the timeseries, at which point, a sensitivity analysis is performed to determine contributing factors. The contributing factors are used to explain and define the precursor during the periods where the probability score is high. The identified contributing factors are then presented to subject matter experts to provide objective insights into the leading factors associated with the particular adverse event. The algorithm has been tested on flight data from a commercial airline and has the ability to discover precursors to known adverse events that take the form of safety critical operations, such as unstable approach events on final approach. Apart from detecting precursors to adverse events, the converse can also be leveraged to discover corrective actions. These positive actions manifest themselves as periods in the timeseries when the precursor score has been lowered from an elevated state; meaning that if the system had been left uncorrected, it would have eventually reached the adverse event state. Characterizing these state changes can help identify successful interventions that may not have been known before. Policy makers and procedure designers can use this additional knowledge to craft more safety and efficient resilient procedures for future operations and therefore improve the overall performance of the National Airspace.

Matthews, Bryan L.↗
DOE OSTI2025

2025 Workshop on Envisioning Frontiers in AI and Computing for Biological Research: Position Papers

This workshop aims to identify key research directions for transforming biology using artificial intelligence (AI), machine learning (ML) and computational methods to facilitate the discovery of new behaviors, mechanisms, and designs of biological processes relevant to DOE missions, underpinning a broader U.S. bioeconomy. By developing novel AI/ML technologies to analyze and interpret complex biological data, researchers can organize and simulate biological processes at various scales as well as advance predictive understanding and manipulation of biological systems. This integration of computation, experimentation, and next-generation experimental technologies can lead to discoveries in new biological behaviors and mechanisms relevant to DOE missions. The focus is on how advanced computational and mathematical methods can impact this mission by exploring digital twins, foundation models, automated laboratory experiments, modeling of complex living systems, and data-driven approaches for the biodesign of plants and microbial systems. While data management is important, it is not the primary focus of this workshop, which will assess the current state, trends, and AI/ML challenges at the interface between biology and computational science to identify opportunities for high-impact research at their intersection. The goal is to define research needs and opportunities that align with biological sciences, computational sciences, and applied mathematics research.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1987

Task-level robot programming: Integral part of evolution from teleoperation to autonomy

An explanation is presented of task-level robot programming and of how it differs from the usual interpretation of task planning for robotics. Most importantly, it is argued that the physical and mathematical basis of task-level robot programming provides inherently greater reliability than efforts to apply better known concepts from artificial intelligence (AI) to autonomous robotics. Finally, an architecture is presented that allows the integration of task-level robot programming within an evolutionary, redundant, and multi-modal framework that spans teleoperation to autonomy.

Reynolds, James C.↗
NASA NTRS2002

Experiments and Spectral Studies of Martian Volcanic Rocks: Implications for the Origin of Pathfinder Rocks and Soils

The composition and spectral properties of the Mars Pathfinder rocks and soils together with the identification of basaltic and andesitic Mars terrains based on Thermal Emission Spectrometer (TES) data raised interesting questions regarding the nature and origin of Mars surface rocks. We have investigated the following questions: (1) are the Pathfinder rocks igneous and is it possible these rocks could have formed by known igneous processes, such as equilibrium or fractional crystallization, operating within SNC magmas known to exist on Mars? If it is possible, what P (depth) and PH2O conditions are required? (2) whether TES-based interpretations of plagioclase-rich basalt and andesitic terrains in the south and north regions of Mars respectively are unique. Are the surface compositions of these regions plagioclase-rich, possibly indicating the presence of old AI-rich crust of Mars, or are the spectra being affected by something like surface weathering processes that might determine the spectral pyroxene to plagioclase ratio?

Rutherford, Malcolm J.↗