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1,020 records · Page 57

A Science-Focused Artificial Intelligence (AI) Responding in Real-Time to New Information: Capability Demonstration for Ocean World Missions

Introduction: Artificial intelligence (AI) has long been considered a potential mechanism to explore increasingly challenging environments, including those with extreme temperatures and pressures, limited communication capabilities, or those with demanding terrain. We posit that missions in extreme environments could deploy an onboard AI focused on science observations and goals in order to augment a traditional concept(s) of operations (ConOps). An onboard AI capability could perform functions such as data analysis in order to make high-level decisions, including prioritized data transmission for analysis by ground-based teams or autonomously-guided follow-on analyses that maximize science return. Such a capability would empower missions to respond to scientific data of interest in real-time; a mission could make observations and perform a preliminary analysis to alert ground-based scientists to an observation of interest, enabling an informed, rapid response from Earth-based teams. Enceladus Case Study for Onboard AI: We are developing an onboard AI capability for real-time telemetry response that formulates and carries-out informed decisions in service to established mission goals, enabling increased science return of a mission. We focus our AI development for use on a constellation of SmallSats orbiting Enceladus. Our Enceladus case study tests autonomous decision-making capabilities in scenarios with complex orbital dynamics, plume ejecta, extreme cold environments, power restrictions, and a requirement to maximize science return for a potential positive detection of life, while critically evaluating the potential for false positives. Telemetry includes simulated scientific data, spacecraft onboard operational data (e.g., position, velocity, and rotation), and engineering hardware performance data. Enceladus SmallSat Constellation. Our constellation includes eight SmallSat spacecraft in an 8:35 resonant orbit-based formation, leveraging Saturn’s gravitational forces to maintain stable orbits with global coverage around Enceladus. To our knowledge, we simulate the first stable configuration of multiple spacecraft in closed orbits around Enceladus, using a full ephemeris force model (Russell and Lara, 2009). Each spacecraft’s orbit will precess, causing an eastward ground track shift (from an orbiter’s perspective) of each spacecraft for each orbit. However, all spacecraft return to their original positions relative to Enceladus after eight Enceladus revolutions around Saturn. We model communication pathways between SmallSats to understand how information would need to be transmitted across the constellation to enable AI-driven decision-making and resource allocation across the fleet. Capability Demonstration. Our simulated capability demonstration inputs position, velocity, and rotation telemetry from our Enceladus-focused constellation simulations, and mass spectrometry data collected from abiotic and biotic laboratory-analog ocean world experiments (Theiling et al., 2018; Theiling, 2021; Da Poian et al., 2023). Data from these experiments are used to simulate MS measurements and different scenarios of science observations for onboard analysis performed on each of the eight spacecraft. For these demonstrations, we integrate 24 machine learning (ML) algorithms into an onboard intelligence as a ‘knowledge base’, including algorithms evaluating data quality and those predicting (with % confidence) gas composition, ocean aqueous chemistry, and whether the sample was influenced by microbial life. The onboard AI capability is designed to use the knowledge base to come to a consensus-based decision in the interpretation of the observed data in order to request additional action outside of a pre-defined ConOps. Requested actions could include e.g., prioritized downlink to Earth (for analysis by ground-based teams) or follow-on analyses performed across the constellation. The spacecraft’s intelligent onboard planner must then determine whether sufficient resources (e.g., time, power, etc.) are available and weigh the request with mission priorities. In our simulation, the constellation is able to identify potential biosignatures using onboard ML algorithms, evaluate the confidence of that prediction, and perform follow-on analyses across the fleet to confirm the detection, in order to best prepare a transmission of these data to Earth-based teams.

astrobiology↗

SAM-ML: Integrating data-driven closure with nuclear system code SAM for improved modeling capability

Advanced reactors often involve complicated thermal-fluid (T-F) phenomena. Modeling such phenomena with the traditional one-dimensional (1-D) system code is a challenging task. The System Analysis Module (SAM), a modern nuclear system code, has developed a coarse mesh multi-dimensional (multi-D) flow model to capture the spatial effect of T-F phenomena in advanced reactors. As a coarse mesh solver, constitutive relations are required for SAM's multi-D model for unresolved fine-scale physics, such as turbulence. Here this work presents a novel approach that integrates neural networks as data-driven closure for SAM's multi-D flow model. The data-driven closure is trained with fine-resolution data to ensure its accuracy while maintaining a coarse mesh setup to ensure its efficiency and consistency with SAM. We demonstrate the applicability of this SAM-ML capability in an open volume thermal stratification problem, where a neural network model serves as the eddy viscosity closure. A customized interface between the neural network and SAM is developed to ensure flexible and efficient data exchange. The SAM-ML results demonstrate superior performance compared to SAM's built-in zero-equation eddy viscosity closure. The case study shows that although the generalization capability of the data-driven closure still needs to be improved for different transient case or different geometric setup, SAM -ML demonstrates good potential for challenging simulation problems with improved accuracy and computational efficiency.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Neural network based emulation of galaxy power spectrum covariances: A reanalysis of BOSS DR12 data

We train neural networks to quickly generate redshift-space galaxy power spectrum covariances from a given parameter set (cosmology and galaxy bias). This covariance emulator utilizes a combination of traditional fully connected network layers and transformer architecture to accurately predict covariance matrices for the high redshift, north galactic cap sample of the BOSS DR12 galaxy catalog. We run simulated likelihood analyses with emulated and brute-force computed covariances, and we quantify the network’s performance via two different metrics: (1) difference in Χ 2 and (2) likelihood contours for simulated BOSS DR 12 analyses. We find that the emulator returns excellent results over a large parameter range. We then use our emulator to perform a reanalysis of the BOSS HighZ NGC galaxy power spectrum, and find that varying covariance with cosmology along with the model vector produces Ω m = $0.27⁢6$$^{+0.013}_{–0.015}$, H 0 = 70.2 ± 1.9 km/s/Mpc, and σ 8 = $0.67⁢4$$^{+0.058}_{–0.077}$. These constraints represent an average 0.46⁢σ shift in best-fit values and a 5% increase in constraining power compared to fixing the covariance matrix (Ω m = 0.293 ± 0.017, H 0 = 70.3 ± 2.0 km/s/Mpc, σ 8 = $0.70⁢2$$^{+0.063}_{–0.075}$). As a result, this work demonstrates that emulators for more complex cosmological quantities than second-order statistics can be trained over a wide parameter range at sufficiently high accuracy to be implemented in realistic likelihood analyses.

79 ASTRONOMY AND ASTROPHYSICS↗

Optimal Estimation Framework for Ocean Color Atmospheric Correction and Pixel-level Uncertainty Quantification

Ocean color remote sensing requires compensation for atmospheric scattering and absorption (aerosol, Rayleigh, and trace gases), referred to as atmospheric correction (AC). AC allows inference of parameters such as spectrally resolved remote sensing reflectance ( R rs )(λ) ; sr 1 ) at the ocean surface from the top-of-atmosphere reflectance. Often, the uncertainty of this process is not fully explored. Bayesian inference techniques provide a simultaneous AC and uncertainty assessment via a full posterior distribution of the relevant variables, given the prior distribution of those variables and the radiative transfer (RT) likelihood function. Given uncertainties in the algorithm inputs, the Bayesian framework enables better constraints on the AC process by using the complete spectral information compared to traditional approaches that use only a subset of bands for AC. This paper investigates a Bayesian inference research method (Optimal Estimation, OE) for ocean color AC by simultaneously retrieving atmospheric and ocean properties using all visible and near-infrared spectral bands. The OE algorithm analytically approximates the posterior distribution of parameters based on normality assumptions and provides a potentially viable operational algorithm with a reduced computational expense. We developed a Neural Network (NN) RT forward model look-up-table-based emulator to increase algorithm efficiency further and thus speed up the likelihood computations. We then applied the OE algorithm to synthetic data and observations from the MODerate resolution Imaging Spectroradiometer (MODIS) on NASA’s Aqua spacecraft. We compared the R rs )(λ) retrieval and its uncertainty estimates from the OE method with in-situ validation data from the SeaWiFS Bio-optical Archive and Storage System (SeaBASS) and Aerosol Robotic Network Ocean Color (AERONET-OC) datasets. The OE algorithm improved R rs )(λ) estimates relative to the NASA standard operational algorithm by improving all statistical metrics at 443, 555, and 667 nm. Unphysical negative R rs )(λ) , which often appear in complex water conditions, was reduced by a factor of 3. The OE-derived pixel-level R rs )(λ) uncertainty estimates were also assessed relative to in-situ data and were shown to have skill.

Atmospheric correction↗

Artificial Intelligence and Machine Learning for Bioenergy Research: Opportunities and Challenges

The integration of artificial intelligence and machine learning (AI/ML) with automated experimentation, genomics, biosystems design, and bioprocessing technologies is poised to revolutionize scientific investigation and, particularly, bioenergy research. To identify the opportunities and challenges in this emerging research area, the U.S. Department of Energy’s (DOE) Biological and Environmental Research program (BER) and Bioenergy Technologies Office (BETO) held a joint virtual workshop on AI/ML for Bioenergy Research (AMBER) on August 23–25, 2022. These interests have since been amplified in a September 2022 Executive Order, “Advancing Biotechnology and Biomanufacturing Innovation for a Sustainable, Safe, and Secure U.S. Bioeconomy,” to promote a whole-of government approach to biotechnology development (White House 2022). Approximately 50 scientists with various backgrounds and expertise from academia, industry, and DOE national laboratories met to discuss the opportunities and challenges of AI/ML for bioenergy research. Workshop participants were tasked with assessing the potential for AI/ML and laboratory automation to advance biological understanding and engineering in general. They particularly examined how integrating AI/ML tools with laboratory automation could accelerate biosystems design and optimize biomanufacturing. Discussions included the data and computational infrastructure needed to augment biosystems design applications and the expertise and workforce development efforts urgently required to shift integrated systems toward bioenergy research more broadly. Participants discussed many existing and future applications of AI/ML for biosystems design ranging from enzymes to plants and microbes, microbiomes, and bioprocess development. They also identified three key categories of scientific and technical opportunities and challenges: high-quality data, AI/ML algorithms, and laboratory automation. Several main takeaways emerged from the workshop: 1. Numerous AI/ML and automated experimentation applications exist for a variety of DOE mission needs in energy and the environment; 2. Exemplary research grand challenges for which AI/ML could provide solutions include: building microbes and microbial communities to specifications, developing closed-loop autonomous design and control for biosystems design, and advancing scale-up and automation; 3. Lack of sufficient high-quality, annotated data hinders the development of AI/ML applications; 4. New and improved AI/ML tools are needed, particularly those meeting the specific needs of the BER and BETO research communities; 5. Trade-offs in performance, cost, and reliability exist between deploying commercially available versus building custom-developed instrumentation and software for automated or autonomous experimentation; translation of manual to automated or autonomous methods is often a nontrivial endeavor; 6. Training a new generation of young scientists who can develop and apply AI/ML tools is needed to solve long-standing scientific challenges in bioenergy research. The integration of AI/ML tools and automated experimentation represents a new data-driven research paradigm complementary to the traditional hypothesis-driven research paradigm. This paradigm accelerates design and optimization of biological systems and processes for a variety of DOE mission needs in energy and the environment. The AMBER workshop broadly explored the potential of this new paradigm for bioenergy research, of particular interest to BER and BETO, and identified key challenges and opportunities that DOE can address in the coming years by leveraging its unique capabilities and resources.

59 BASIC BIOLOGICAL SCIENCES↗

Characterizing Families of Spectral Similarity Scores and Their Use Cases for Gas Chromatography–Mass Spectrometry Small Molecule Identification

Metabolomics provides a unique snapshot into the world of small molecules and the complex biological processes that govern the human, animal, plant, and environmental ecosystems encapsulated by the One Health modeling framework. However, this “molecular snapshot” is only as informative as the number of metabolites confidently identified within it. The spectral similarity (SS) score is traditionally used to identify compound(s) in mass spectrometry approaches to metabolomics, where spectra are matched to reference libraries of candidate spectra. Unfortunately, there is little consensus on which of the dozens of available SS metrics should be used. This lack of standard SS score creates analytic uncertainty and potentially leads to issues in reproducibility, especially as these data are integrated across other domains. In this work, we use metabolomic spectral similarity as a case study to showcase the challenges in consistency within just one piece of the One Health framework that must be addressed to enable data science approaches for One Health problems. Here, using a large cohort of datasets comprising both standard and complex datasets with expert-verified truth annotations, we evaluated the effectiveness of 66 similarity metrics to delineate between correct matches (true positives) and incorrect matches (true negatives). We additionally characterize the families of these metrics to make informed recommendations for their use. Our results indicate that specific families of metrics (the Inner Product, Correlative, and Intersection families of scores) tend to perform better than others, with no single similarity metric performing optimally for all queried spectra. This work and its findings provide an empirically-based resource for researchers to use in their selection of similarity metrics for GC-MS identification, increasing scientific reproducibility through taking steps towards standardizing identification workflows.

59 BASIC BIOLOGICAL SCIENCES↗

Advances in Hyperspectral Image Classification Methods for Vegetation and Agricultural Cropland Studies

Hyperspectral data are becoming more widely available via sensors on airborne and unmanned aerial vehicle (UAV) platforms, as well as proximal platforms. While space-based hyperspectral data continue to be limited in availability, multiple spaceborne Earth-observing missions on traditional platforms are scheduled for launch, and companies are experimenting with small satellites for constellations to observe the Earth, as well as for planetary missions. Land cover mapping via classification is one of the most important applications of hyperspectral remote sensing and will increase in significance as time series of imagery are more readily available. However, while the narrow bands of hyperspectral data provide new opportunities for chemistry-based modeling and mapping, challenges remain. Hyperspectral data are high dimensional, and many bands are highly correlated or irrelevant for a given classification problem. For supervised classification methods, the quantity of training data is typically limited relative to the dimension of the input space. The resulting Hughes phenomenon, often referred to as the curse of dimensionality, increases potential for unstable parameter estimates, overfitting, and poor generalization of classifiers. This is particularly problematic for parametric approaches such as Gaussian maximum likelihood–based classifiers that have been the backbone of pixel-based multispectral classification methods. This issue has motivated investigation of alternatives, including regularization of the class covariance matrices, ensembles of weak classifiers, development of feature selection and extraction methods, adoption of nonparametric classifiers, and exploration of methods to exploit unlabeled samples via semi-supervised and active learning. Data sets are also quite large, motivating computationally efficient algorithms and implementations. This chapter provides an overview of the recent advances in classification methods for mapping vegetation using hyperspectral data. Three data sets that are used in the hyperspectral classification literature (e.g., Botswana Hyperion satellite data and AVIRIS airborne data over both Kennedy Space Center and Indian Pines) are described in Section 3.2 and used to illustrate methods described in the chapter. An additional high-resolution hyperspectral data set acquired by a SpecTIR sensor on an airborne platform over the Indian Pines area is included to exemplify the use of new deep learning approaches, and a multiplatform example of airborne hyperspectral data is provided to demonstrate transfer learning in hyperspectral image classification. Classical approaches for supervised and unsupervised feature selection and extraction are reviewed in Section 3.3. In particular, nonlinearities exhibited in hyperspectral imagery have motivated development of nonlinear feature extraction methods in manifold learning, which are outlined in Section 3.3.1.4. Spatial context is also important in classification of both natural vegetation with complex textural patterns and large agricultural fields with significant local variability within fields. Approaches to exploit spatial features at both the pixel level (e.g., co-occurrence–based texture and extended morphological attribute profiles [EMAPs]) and integration of segmentation approaches (e.g., HSeg) are discussed in this context in Section 3.3.2. Recently, classification methods that leverage nonparametric methods originating in the machine learning community have grown in popularity. An overview of both widely used and newly emerging approaches, including support vector machines (SVMs), Gaussian mixture models, and deep learning based on convolutional neural networks is provided in Section 3.4. Strategies to exploit unlabeled samples, including active learning and metric learning, which combine feature extraction and augmentation of the pool of training samples in an active learning framework, are outlined in Section 3.5. Integration of image segmentation with classification to accommodate spatial coherence typically observed in vegetation is also explored, including as an integrated active learning system. Exploitation of multisensor strategies for augmenting the pool of training samples is investigated via a transfer learning framework in Section 3.5.1.2. Finally, we look to the future, considering opportunities soon to be provided by new paradigms, as hyperspectral sensing is becoming common at multiple scales from ground-based and airborne autonomous vehicles to manned aircraft and space-based platforms.

Pasolli, Edoardo↗

Inverse Reinforcement Learning based Bayesian Goal Inference Method for Early Nuclear Proliferation Detection

Traditional methods for detection of nuclear proliferation indicators are usually applied after nuclear proliferation has already occurred. There is a need to advance these methods to perform early detection of nuclear proliferation indicators. In this project, we formulated an early detection problem as a sequential, decision-making, goal inference problem based on research publications of authors, to determine whether it is possible to infer whether an author will publish on a research activity before it has occurred. To develop and test our approach, we selected a civil nuclear activity for our case study. We constructed a state-action-state transition graph from publications of authors associated with the activity and the co-authors of their publications, using titles, abstracts, and author publication sequences. We then used inverse reinforcement learning to model the goal-directed behavior of authors in trajectories that terminate at selected goal states. Using a Bayesian formulation, we computed the probability that authors would reach each selected state from partially observed trajectories of their state transitions in their research topic space. The state with the highest probability was selected as the most probable goal state. Based on our results, we found that 60% of the times we can infer the correct goal state early; sometimes the inference is either delayed, or multiple states could be inferred as goal states. Overall, our results show that it is possible to perform early detection of research activities of authors in a nuclear technology area. Further research is necessary to establish a more accurate understanding of how topic modeling, topic space grid discretization, and the extent of overlap among trajectories of different goal states, affect the goal inference results. The methods developed in this work may be used to enhance data-driven methods for early detection of nuclear proliferation indicators.

97 MATHEMATICS AND COMPUTING↗

Real World Applications of AI/ML in Optimizing Airspace Operations

As National Airspace System (NAS) is going through the Digital Transformation journey, data science and analytics methods can significantly contribute to improving the traditional physics-based decision-making tools. The adoption of AI/ML methods will not only help accelerate Federal Aviation Administration (FAA)’s vision of Info-centric NAS but also contribute to the overall objective of sustainable aviation. AI/ML can improve the ground and airspace operations by enhancing the accuracy of current decision-making tools used by the airlines and the FAA to manage traffic on the ground and in the air. Huge amount of data that gets collected during a flight. AI/ML methods can extract information from this data and provide valuable insights to make better operational decisions. NASA has partnered with the FAA and commercial airlines such as American and Southwest Airlines on this effort and has successfully demonstrated the benefits of using ML in real world environment by reducing delays and optimizing ground operations at the US airports. In 2022 itself, NASA demonstrated real-world benefits (over 24K lbs. of fuel savings, over 76.6K lbs. CO2 emission savings, and several hours of delay savings) by deploying ML based prediction models to optimize ground operations at Dallas/Fort Worth International and Dallas Love Field Airports in Texas. These tools are being deployed on the cloud for broader deployment, adaptability, and scalability. NASA is developed a reference implementation of the cloud-based platform to significantly lower the bar to development and distribution of these digital services for aviation. In this talk, I will share information about the Digital Information Platform project, the novel AI/ML based approaches used for optimizing ground operations and the opportunities to partner with NASA on these demonstrations.

air traffic management↗

A physics-constrained neural ordinary differential equations approach for robust learning of stiff chemical kinetics

The high computational cost associated with solving for detailed chemistry poses a significant challenge for predictive computational fluid dynamics (CFD) simulations of turbulent reacting flows. While deep learning techniques have been explored to develop faster surrogate models, they often fail to integrate reliably with CFD solvers. This instability arises because traditional deep learning approaches optimize for training error without ensuring compatibility with ordinary differential equation (ODE) solvers, resulting in accumulation of errors over time. Recently, neuralODE (NODE) based approaches have been shown to be a promising technique to emulate and accelerate detailed chemistry computations. Here, in the present work, we extend this NODE framework for stiff chemical kinetics by incorporating mass conservation constraints directly into the loss function during training. This ensures that the total mass as well as the individual elemental species masses are conserved in an a-posteriori manner. Proof-of-concept studies are performed with the novel physics-constrained NODE (PC-NODE) approach for homogeneous autoignition of hydrogen-air mixture over a range of composition and thermodynamic conditions. It is demonstrated that the PC-NODE framework not only improves the physical consistency of the resulting data-driven model with respect to mass conservation criteria, but also improves training efficiency. PC-NODE is shown to achieve 2–100× speedup relative to the hydrogen-air detailed chemical mechanism depending on the type of the ODE solver (implicit or explicit) used during autoregressive inference tests. Lastly, a-posteriori studies are performed wherein the trained PC-NODE model is coupled with a CFD solver. It is shown that higher accuracy is achieved with PC-NODE relative to the purely data-driven NODE approach. Moreover, PC-NODE also exhibits robustness and generalizability to unseen initial conditions from within (interpolative capability) as well as outside (extrapolative capability) the training regime.

computational combustion↗

Multiscale Characterization of Additive Manufacturing Components with Computed Tomography, 3D X-ray Microscopy, and Deep Learning

Additive manufacturing (AM) facilitates the creation of complex-geometry parts, driving advancements in lightweight aerospace components, high-efficiency engine cooling channels, and customized medical implants. However, ensuring the quality and reliability of AM parts remains challenging due to internal defects, surface irregularities, porosity, and residual trapped powder, which are often inaccessible to traditional inspection methods. Recent developments in X-ray computed tomography (XCT) and 3D X-ray microscopy (XRM), particularly systems equipped with resolution-at-a-distance (RaaD™) capabilities, enable high-resolution, non-destructive evaluation of AM components across multiple scales, from sub-micrometer to macroscopic levels. This paper explores modern XCT and XRM techniques for multiscale characterization of AM parts, focusing on their ability to detect and analyze defects such as porosity, cracks, inclusions, and surface roughness, while offering insights into defect formation mechanisms, material properties, and process-induced variations. The integration of deep learning (DL) frameworks, including Simurgh, DeepRecon, and DeepScout, enhances XCT/XRM workflows by reducing scan times, improving resolution recovery, and enabling accurate defect detection even with limited projection data. These DL-based methods overcome limitations of traditional reconstruction techniques, enabling faster, more reliable characterization of dense materials like Inconel 718 and novel alloys such as AlCe. Applications include process parameter optimization, high-throughput quality control, and multistage AM process evaluation, with DL-enhanced workflows accelerating analysis times from weeks to days. Correlative imaging approaches further validate XCT and XRM data against scanning electron microscopy (SEM) images of physically sectioned samples, confirming the accuracy of DL-based reconstructions and enabling comprehensive defect analysis. While challenges remain in generalizing DL models to diverse materials and imaging conditions, improvements in resolution, noise reduction, and defect detection highlight the transformative potential of these methods. This multiscale and correlative approach enables precise identification and correlation of microstructural features with the overall performance of AM components. By integrating advanced XCT, XRM, and DL techniques, this paper demonstrates a significant leap forward in AM characterization, offering valuable insights into the relationships between processing parameters, microstructure, and part performance, and driving innovations that enhance the quality and reliability of AM products for demanding industrial applications.

Additive manufacturing↗

Innovating the next generation of commercial smart building software

Nearly 30% of commercial building energy use is wasted due to equipment faults and HVAC controls problems. The result is increased emissions, compromised comfort and productivity, and less reliable coordination of building power needs with a clean grid. The energy impact alone represents $17 billion in potential savings. Today’s smart building software provides a robust solution to address these operational deficiencies. Energy management and information systems (EMIS) are saving up to 9% on average, with two-year paybacks. They are being incorporated into energy management processes, commissioning services, and utility programs. As effective as they are, two barriers prevent even deeper benefits; limited personnel to fix problems once they are identified, and the expense and time to manually implement changes in control systems. In partnership with the research community, the EMIS industry is developing new capabilities to overcome these barriers. Moving beyond siloed products for either fault detection and diagnostics, or optimal control, these new capabilities empower users to not only automatically identify faults, but also to push corrective action, and control improvements to their buildings. In this paper, several areas for enhancements are documented: ‘one-time’ correction of faults such as setpoints, schedules, and economizer lockouts; short-term active testing for automated proportional integral derivative (PID) loop tuning and functional testing; and continuous supervisory control for demand flexibility and year-round efficiency. Results are presented from a pair of partner implementations out of a dozen providers integrating these enhancements into their products, including field tests from across the country, and insights into operator acceptance and integration into operations and maintenance practices.

Casillas, Armando↗