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At least 811 records · Page 45

Seeing is Believing: Autonomous Microscopy and the Data Revolution in Materials Science

This presentation explores the transformative potential of autonomous electron microscopy and artificial intelligence (AI) in accelerating materials science discovery, particularly for energy applications and materials operating in extreme environments. We discuss pioneering self-driving laboratories at NREL designed to intelligently probe material synthesis and degradation across multiple scales, aiming to rapidly bridge the gap between atomic-level understanding and the development of high-performance, reliable materials. Utilizing advanced machine learning techniques, such as few-shot learning and multimodal analysis integrating imaging and spectroscopy, we demonstrate methods to extract actionable descriptors for material behavior, quantify complex microstructural evolution, and statistically link synthesis parameters to defect populations. This AI-driven approach promises to accelerate the creation of predictive materials tailored for specific missions, enabling faster development cycles and enhanced material assurance.

36 MATERIALS SCIENCE↗

Seeing is Believing: Autonomous Microscopy and the Data Revolution in Materials Science

This presentation explores the transformative potential of autonomous electron microscopy and artificial intelligence (AI) in accelerating materials science discovery, particularly for energy applications and materials operating in extreme environments. We discuss pioneering self-driving laboratories at NREL designed to intelligently probe material synthesis and degradation across multiple scales, aiming to rapidly bridge the gap between atomic-level understanding and the development of high-performance, reliable materials. Utilizing advanced machine learning techniques, such as few-shot learning and multimodal analysis integrating imaging and spectroscopy, we demonstrate methods to extract actionable descriptors for material behavior, quantify complex microstructural evolution, and statistically link synthesis parameters to defect populations. This AI-driven approach promises to accelerate the creation of predictive materials tailored for specific missions, enabling faster development cycles and enhanced material assurance.

97 MATHEMATICS AND COMPUTING↗

Theoretical Investigations of Anharmonic Effects and Phonon Transport in the Cubic Phase of Crystalline Perovskite CsPbCl 3

The role of anharmonic effects on lattice dynamics and thermal transport has been investigated in the cubic phase of the CsPbCl 3 perovskite. Limitations of the harmonic approximation, which lead to phonon instabilities in the Brillouin zone, were addressed based on self-consistent phonon theory in combination with first-principles calculations and by incorporation of frequency renormalization effects from bubble and loop diagrams. This theoretical approach demonstrates significant improvements compared to results obtained using a self-consistent phonon dynamic matrix. Both the cubic-to-tetragonal phase transition temperature as well as the predicted lattice thermal conductivity values show good agreement with selected sets of available experimental data. In conclusion, the accuracy of the predicted thermal conductivity data is also tested against systems significantly larger than those allowed by quantum calculations, by using molecular dynamic simulations with machine-learning force fields.

Lattices↗

Benchmarking materials property prediction methods: the Matbench test set and Automatminer reference algorithm

Abstract We present a benchmark test suite and an automated machine learning procedure for evaluating supervised machine learning (ML) models for predicting properties of inorganic bulk materials. The test suite, Matbench, is a set of 13 ML tasks that range in size from 312 to 132k samples and contain data from 10 density functional theory-derived and experimental sources. Tasks include predicting optical, thermal, electronic, thermodynamic, tensile, and elastic properties given a material’s composition and/or crystal structure. The reference algorithm, Automatminer, is a highly-extensible, fully automated ML pipeline for predicting materials properties from materials primitives (such as composition and crystal structure) without user intervention or hyperparameter tuning. We test Automatminer on the Matbench test suite and compare its predictive power with state-of-the-art crystal graph neural networks and a traditional descriptor-based Random Forest model. We find Automatminer achieves the best performance on 8 of 13 tasks in the benchmark. We also show our test suite is capable of exposing predictive advantages of each algorithm—namely, that crystal graph methods appear to outperform traditional machine learning methods given ~10 4 or greater data points. We encourage evaluating materials ML algorithms on the Matbench benchmark and comparing them against the latest version of Automatminer.

36 MATERIALS SCIENCE↗

System design and prototyping for the CMS Level-1 Trigger at the High-Luminosity LHC

For the High-Luminosity Large Hadron Collider, the trigger and data acquisition system of the CMS experiment will be entirely replaced. Novel design choices have been explored, including ATCA prototyping platforms with SoC controllers and newly available interconnect technologies with serial optical links with data rates up to 28 Gb/s. Trigger analyses will be performed through sophisticated algorithms, including widespread use of Machine Learning, in large FPGAs, such as the Xilinx Ultrascale family. The system will process over 50 Tb/s of detector data with an event rate of 750 kHz. Here, we describe system design and prototyping and review trigger algorithm exemplars.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Uncovering New Physics in the Cosmic Microwave Background: Developing Novel Theoretical Models and Machine-Learning-Powered Constraints

The search for evidence of new physics via its signatures in the cosmos is a cornerstone goal of the Office of High Energy Physics in the DOE Office of Science. Indeed, the current concordance cosmological model provides intriguing hints for beyond-the-standard-model (BSM) physics, such as dark matter and dark energy. Recently, a potential breakdown has appeared in this model, which could be initial evidence toward a further important revision in our fundamental theoretical understanding of cosmology. This breakdown is reflected in disagreements between inferences of the current expansion rate of the universe, H 0 (the Hubble constant), based on indirect, cosmological data (e.g., from the early universe) and based on direct, local measurements. Despite significant effort, a compelling new concordance cosmological model has yet to be found; achieving significant progress on this front was the first major focus of the project. Theoretical considerations indicate that if the observational discrepancies are not due to systematic errors, they strongly suggest new physics operating in the redshift range just prior to recombination, when cosmic microwave background (CMB) photons last scattered. Crucially, almost all such models produce unique signatures in the CMB temperature and polarization power spectra, which will be measured with unprecedented precision by ongoing and upcoming experiments, including the DOE-supported CMB-S4 project. However, these subtle hints of new physics must be uncovered from beneath a swath of Galactic and extragalactic foreground contamination. Current CMB analysis methods, although powerful, do not optimally infer the CMB power spectrum in the presence of non-Gaussian foregrounds. There is thus scope for theoretical improvement in this foundational challenge of cosmological inference, which formed the second major focus of the project. The primary objectives of the project were two-fold: (1) to develop new theoretical models in cosmology that can restore concordance amongst the full suite of cosmological data sets, thereby potentially providing evidence of novel BSM physics; (2) to develop new theoretical machinery to enable significant sensitivity improvements in searches for new physics in cosmology, particularly via the CMB power spectrum. The two objectives are intertwined, as the analysis methodology improvements in (2) will enable the tightest possible constraints on the signatures of new physics predicted by the novel scenarios in (1). The theoretical approaches to restore concordance focused on models involving novel scalar field dynamics in the pre-recombination universe (the “early dark energy” scenario and modifications thereof), as well as couplings between this field and other components in the standard cosmological model, such as dark matter. We also studied a model featuring a generalization of the decaying dark matter scenario, in which a sub-component of dark matter converts into dark radiation at late times in cosmic history. While these ideas are mostly driven by phenomenological considerations, this tactic has proven extremely successful in cosmology throughout the past few decades, including in the early history of evidence for dark matter and dark energy. The new theoretical machinery envisioned in (2) is undergirded by developments in signal processing and machine learning, which will enable improvements in CMB power spectrum estimation in the presence of non-Gaussian foreground contaminants. In turn, this will yield optimal sensitivity in searches for new physics in the CMB, by maximizing the cosmological information that is extracted from this observable. The most ambitious outcome of this work would be the construction of a new cosmological model that restores concordance amongst data sets. Although the individual models studied here did not fully achieve that goal, significant progress in narrowing down the model space was made, as described below. Moreover, the outcome of the methodological improvements in (2) will significantly impact a wide range of theoretical cosmology, by enabling the tightest possible constraints on any model that leaves novel signatures in the CMB temperature and polarization power spectra.

79 ASTRONOMY AND ASTROPHYSICS↗

Assessing decadal variability of subseasonal forecasts of opportunity using explainable AI

Abstract Identifying predictable states of the climate system allows for enhanced prediction skill on the generally low-skill subseasonal timescale via forecasts with higher confidence and accuracy, known as forecasts of opportunity. This study takes a neural network approach to explore decadal variability of subseasonal predictability, particularly during forecasts of opportunity. Specifically, this work quantifies subseasonal prediction skill provided by the tropics within the Community Earth System Model Version 2 (CESM2) Large Ensemble and assesses how this skill evolves on decadal timescales. Utilizing the networks’ confidence and explainable artificial intelligence, physically meaningful sources of predictability associated with periods of enhanced skill are identified. Using these networks, we find that tropically-driven subseasonal predictability varies on decadal timescales during forecasts of opportunity. Further, we investigate the drivers of the low frequency modulation of the tropical-extratropical teleconnection and discuss the implications. Analysis is extended to ECMWF Reanalysis v5 data, revealing that the relationships learned within the CESM2-Large Ensemble holds in modern reanalysis data. These results indicate that the neural networks are capable of identifying predictable decadal states of the climate system within CESM2 that are useful for making confident, accurate subseasonal precipitation predictions in the real world.

54 ENVIRONMENTAL SCIENCES↗

Machine-learning predictions of the shale wells’ performance

The ultra-low permeability nature of shale reservoirs leads to an extended linear flow and necessitates horizontal wells with multi-stage engineered fractures to efficiently extract hydrocarbons resources. These artificially-generated and naturally-occurring fractures form complex networks that create complex flow regimes which control oil production. These fractures are neither identical nor equally-spaced, which leads to a production profile with a masked onset of the boundary-dominated flow. The combination of the extended linear flow with the indeterminate onset of the boundary-dominated flow challenges the current deterministic analytic approaches to forecast the estimated ultimate recovery (EUR). In this work, we propose a novel machine-learning approach which overcomes these challenges and provides reliable EUR estimates based on field-wide analyses. We implement a novel unsupervised machine learning (ML) methodology, which allows for automatic identification of the optimal number of features (signals) present in the data based on non-negative matrix/tensor factorization coupled with k-means clustering incorporating regularization and physics constraints. In the presented analyses, the input data to the ML algorithm is the available (public) production history from the field collected at existing unconventional reservoirs. We validate our approach through hindcasting of the production data, where we achieved an excellent agreement. In addition, our approach is able to identify the poorly-performing wells, which could benefit from early refracing. Our approach provides fast and accurate estimations of the well performance without presumptions about the state of the well or the flow regime.

03 NATURAL GAS↗

Towards the Development of a Multi-Agent Cognitive Networking System for the Lunar Environment

This paper details the development of a multi-agent cognitive system intended to optimize networking performance in the lunar environment. NASA’s current concept of the future of lunar communication, LunaNet [1], outlines a complex network of networks. Challenges such as scalability, interoperability and reliability must first be addressed to successfully fulfill this vision. Machine intelligence can greatly reduce the reliance on human operators and enable efficient operations for tasks such as scheduling and network management. The application of machine learning, artificial intelligence, and other automated decision-making techniques can be used to allow network nodes to intelligently sense and adapt to changes in the environment such as link disruptions, new nodes joining the network, and support for a diverse range of protocols. Cognitive networking seeks to evolve these technologies into an autonomous system with improved science data return, reliability, and scalability. In this paper, we study three main areas a means to further develop cognitive networking capabilities: networking and flight software development, analysis of wireless data for modeling and simulation, and development of algorithms for a multi-agent system.

Cognitive Networking↗

Towards the Development of a Multi-Agent Cognitive Networking System for the Lunar Environment

This paper details the development of a multi-agent cognitive system intended to optimize networking performance in the lunar environment. NASA’s current concept of the future of lunar communication, LunaNet, outlines a complex network of networks. Challenges such as scalability, interoperability and reliability must first be addressed to successfully fulfill this vision. Machine intelligence can greatly reduce the reliance on human operators and enable efficient operations for tasks such as scheduling and network management. The application of machine learning, artificial intelligence, and other automated decision-making techniques can be used to allow network nodes to intelligently sense and adapt to changes in the environment such as link disruptions, new nodes joining the network, and support for a diverse range of protocols. Cognitive networking seeks to evolve these technologies into an autonomous system with improved science data return, reliability, and scalability. In this paper, we study three main areas a means to further develop cognitive networking capabilities: networking and flight software development, analysis of wireless data for modeling and simulation, and development of algorithms for a multi-agent system.

Rachel Dudukovich↗

Towards the Development of a Multi-Agent Cognitive Networking System for the Lunar Environment

This paper details the development of a multi-agent cognitive system intended to optimize networking performance in the lunar environment. One concept of the future of lunar communication, LunaNet, outlines a complex network of networks. Challenges such as scalability, interoperability, and reliability must first be addressed to successfully fulfill this vision. Machine intelligence can greatly reduce the reliance on human operators and enable efficient operations for tasks such as scheduling and network management. Machine learning, artificial intelligence, and other automated decision-making techniques can be used to allow network nodes to intelligently sense and adapt to changes in the environment such as link disruptions, new nodes joining the network, and support for a diverse range of protocols. Cognitive networking seeks to evolve these technologies into an autonomous system with improved science data return, reliability, and scalability. In this paper, we study four main areas as a means to further develop cognitive networking capabilities: networking protocol development, analysis of wireless data for modeling and simulation, development of algorithms for a multi-agent system, and spectrum sensing technology.

cognitive networking↗

Analysis of Random Forest Modeling Strategies for Multi-Step Wind Speed Forecasting

Although the random forest (RF) model is a powerful machine learning tool that has been utilized in many wind speed/power forecasting studies, there has been no consensus on optimal RF modeling strategies. This study investigates three basic questions which aim to assist in the discernment and quantification of the effects of individual model properties, namely: (1) using a standalone RF model versus using RF as a correction mechanism for the persistence approach, (2) utilizing a recursive versus direct multi-step forecasting strategy, and (3) training data availability on model forecasting accuracy from one to six hours ahead. These questions are investigated utilizing data from the FINO1 offshore platform and Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) C1 site, and testing results are compared to the persistence method. At FINO1, due to the presence of multiple wind farms and high inter-annual variability, RF is more effective as an error-correction mechanism for the persistence approach. The direct forecasting strategy is seen to slightly outperform the recursive strategy, specifically for forecasts three or more steps ahead. Finally, increased data availability (up to ~8 equivalent years of hourly training data) appears to continually improve forecasting accuracy, although changing environmental flow patterns have the potential to negate such improvement. We hope that the findings of this study will assist future researchers and industry professionals to construct accurate, reliable RF models for wind speed forecasting.

54 ENVIRONMENTAL SCIENCES↗

Prediction of the development of islet autoantibodies through integration of environmental, genetic, and metabolic markers

The Environmental Determinants of the Diabetes in the Young (TEDDY) study has prospectively followed, from birth, children at increased genetic risk of type 1 diabetes. We evaluated the potential of machine learning to identify new biomarkers that predict imminent (within 6 months) development of persistent islet autoantibodies to insulin, GAD or IA-2 in TEDDY participants through integration of time-invariant risk factors with time-varying metabolomics. The predictive modeling was initiated with over 220 potential biomarkers; through ensemble-based feature evaluation, the optimal model included 42 biomarkers, returning a cross-validated receiver operating characteristic area under the curve of 0.74. The model identified a principal set of 20 time-invariant markers, including 16 single nucleotide polymorphisms and two HLA-DR genotypes, gestational age, and exposure to a prebiotic formula. Integration of the metabolome identified 22 high-priority metabolites and lipids, including adipic acid and ceramide d42:0, that predicted development of islet autoantibodies, dependent upon the time horizon. The majority (86%) of metabolites that predicted development of islet autoantibodies belonged to 3 pathways: lipid oxidation, phospholipase A2 signaling, and pentose phosphate pathway. TEDDY data suggest that these metabolic processes may play a role in triggering islet autoimmunity.

59 BASIC BIOLOGICAL SCIENCES↗

Unsupervised learning for identifying events in active target experiments

This article presents novel applications of unsupervised machine learning methods to the problem of event separation in an active target detector, the Active-Target Time Projection Chamber (AT-TPC). The overarching goal is to group similar events in the early stages of the data analysis, thereby improving efficiency by limiting the computationally expensive processing of unnecessary events. The application of unsupervised clustering algorithms to the analysis of two-dimensional projections of particle tracks from a resonant proton scattering experiment on 46 Ar is introduced. We explore the performance of autoencoder neural networks and a pre-trained VGG16 Simonyan and Zisserman (2015) convolutional neural network. We study clustering performance on both data from a simulated 46 Ar experiment, and real events from the AT-TPC detector. We find that a -means algorithm applied to simulated data in the VGG16 latent space forms almost perfect clusters. Additionally, the VGG16+-means approach finds high purity clusters of proton events for real experimental data. Here, we also explore the application of clustering the latent space of autoencoder neural networks for event separation. While these networks show strong performance, they suffer from high variability in their results.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

SPIDARman: System-Level Physics-Informed Detection of Anomalies in Reactor Collected Data Considering Human Errors

In nuclear power plants (NPPs), anomalies arising from sensors or human errors (HEs) can undermine the performance and reliability of plant operations. Anomaly detection models can be employed to detect sensor errors and HEs. Additionally, physics-informed machine learning models can utilize the known physics of the system, as described by mathematical equations, to ensure that sensor values are consistent with physical laws. Hence, we propose SPIDARman: System-level Physics-Informed Detection of Anomalies in Reactor Collected Data Considering Human Errors, a holistic physics-informed anomaly detection approach based on generative adversarial networks (GANs) to detect anomalies in both automatically collected sensor data and manually collected surveillance data. Here we test our approach on data collected from a flow loop testbed, showcasing its potential to detect anomalies. Results demonstrate that the proposed model performs better than the baseline GAN-based models in detecting sensor and surveillance anomalies, suggesting the potential of physics-informed anomaly detection GAN models in NPPs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

High–Resolution Maps of Near–Surface Permafrost for Three Watersheds on the Seward Peninsula, Alaska Derived From Machine Learning

Permafrost soils are a critical component of the global carbon cycle and are locally important because they regulate the hydrologic flux from uplands to rivers. Furthermore, degradation of permafrost soils causes land surface subsidence, damaging infrastructure that is crucial for local communities. Regional and hemispherical maps of permafrost are too coarse to resolve distributions at a scale relevant to assessments of infrastructure stability or to illuminate geomorphic impacts of permafrost thaw. Here we train machine learning models to generate meter–scale maps of near–surface permafrost for three watersheds in the discontinuous permafrost region. The models were trained using ground truth determinations of near–surface permafrost presence from measurements of soil temperature and electrical resistivity. We trained three classifiers: extremely randomized trees (ERTr), support vector machines (SVM), and an artificial neural network (ANN). Model uncertainty was determined using k–fold cross validation, and the modeled extents of near–surface permafrost were compared to the observed extents at each site. At–a–site near–surface permafrost distributions predicted by the ERTr produced the highest accuracy (70%–90%). However, the transferability of the ERTr to the sites outside of the training data set was poor, with accuracies ranging from 50% to 77%. The SVM and ANN models had lower accuracies for at–a–site prediction (70%–83%), yet they had greater accuracy when transferred to the non–training site (62%–78%). These models demonstrate the potential for integrating high–resolution spatial data and machine learning models to develop maps of near–surface permafrost extent at resolutions fine enough to assess infrastructure vulnerability and landscape morphology influenced by permafrost thaw.

54 ENVIRONMENTAL SCIENCES↗

Models, data, and scripts associated with “Prediction of Distributed River Sediment Respiration Rates using Community-Generated Data and Machine Learning”

This data package is associated with the publication “Prediction of Distributed River Sediment Respiration Rates using Community-Generated Data and Machine Learning’’ submitted to the Journal of Geophysical Research: Machine Learning and Computation (Scheibe et al. 2024). River sediment respiration observations are expensive and labor intensive to obtain and there is no physical model for predicting this quantity. The Worldwide Hydrobiogeochemisty Observation Network for Dynamic River Systems (WHONDRS) observational data set (Goldman et al.; 2020) is used to train machine learning (ML) models to predict respiration rates at unsampled sites. This repository archives training data, ML models, predictions, and model evaluation results for the purposes of reproducibility of the results in the associated manuscript and community reuse of the ML models trained in this project. One of the key challenges in this work was to find an optimum configuration for machine learning models to work with this feature-rich (i.e. 100+ possible input variables) data set. Here, we used a two-tiered approach to managing the analysis of this complex data set: 1) a stacked ensemble of ML models that can automatically optimize hyperparameters to accelerate the process of model selection and tuning and 2) feature permutation importance to iteratively select the most important features (i.e. inputs) to the ML models. The major elements of this ML workflow are modular, portable, open, and cloud-based, thus making this implementation a potential template for other applications. This data package is associated with the GitHub repository found at Please see the file level metadata (flmd; “sl-archive-whondrs_flmd.csv”) for a list of all files contained in this data package and descriptions for each. Please see the data dictionary (dd; “sl-archive-whondrs_dd.csv”) for a list of all column headers contained within comma separated value (csv) files in this data package and descriptions for each. The GitHub repository is organized into five top-level directories: (1) “input_data” holds the training data for the ML models; (2) “ml_models” holds machine learning models trained on the data in “input_data”; (3) “scripts” contains data preprocessing and postprocessing scripts and intermediate results specific to this data set that bookend the ML workflow; (4) “examples” contains the visualization of the results in this repository including plotting scripts for the manuscript (e.g., model evaluation, FPI results) and scripts for running predictions with the ML models (i.e., reusing the trained ML models); (5) “output_data” holds the overall results of the ML model on that branch. Each trained ML model resides on its own branch in the repository; this means that inputs and outputs can be different branch-to-branch. Furthermore, depending on the number of features used to train the ML models, the preprocessing and postprocessing scripts, and their intermediate results, can also be different branch-to-branch. The “main-*” branches are meant to be starting points (i.e. trunks) for each model branch (i.e. sprouts). Please see the Branch Navigation section in the top-level README.md in the GitHub repository for more details. There is also one hidden directory “.github/workflows”. This hidden directory contains information for how to run the ML workflow as an end-to-end automated GitHub Action but it is not needed for reusing the ML models archived here. Please the top-level README.md in the GitHub repository for more details on the automation.

13C↗