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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 OSTI2025

Applying Gaussian Process Machine Learning and Modern Probabilistic Programming to Satellite Data to Infer CO 2 Emissions

Satellite data provides essential insights into the spatiotemporal distribution of CO 2 concentrations. However, many atmospheric inverse models fail to adequately incorporate the spatial and temporal correlations inherent in satellite observations and often lack rigorous methods for estimating parameters like spatial length scales. We introduce an inference model that processes the spatiotemporal covariance in satellite data and estimates hyperparameters such as covariance length scales. Our approach uses the Gaussian process (GP) machine learning (ML) and modern probabilistic programming languages (PPLs) to perform atmospheric inversions of emissions from satellite data. We develop a GP ML inversion system based on modern PPLs and the GEOS-Chem chemical transport model, simulating atmospheric CO 2 concentrations corresponding to the Orbiting Carbon Observatory-2/3 (OCO-2/3) data for July 2020. In our supervised learning framework, we treat the GEOS-Chem simulated data set as the target, with predictors derived by scaling the target with sector-specific factors hidden from the GP machine. Our results show that the GP model, combined with GPU-enabled PPLs, effectively retrieves true emission scaling factors and infers noise levels concealed within the data. This suggests that our method could be applied over larger areas with more complex covariance structures, enabling comprehensive analysis of the spatiotemporal patterns observed in OCO-2/3 and similar satellite data sets.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Allosteric prediction via convolutional neural networks and protein structural and dynamical features

Allostery is the phenomenon whereby a binding event or covalent modification at one site in a protein modulates function at a distal site, thus changing a protein’s functional state. As such, it is a ubiquitous aspect of protein functional regulation. Computationally predicting allosteric states is important as part of the broader challenge of functional annotation, but it also has practical implications for drug development, as targeting an allosteric site often affords greater specificity compared with targeting an orthosteric site. This study introduces a machine learning approach to predict the allosteric functional state using the small G-protein KRas as the model system, due to its implication in many types of cancer and being well studied as a result with many x-ray crystallographic structures of KRas available with different mutations and ligands bound. Using structural and dynamical features that can be cast as images, namely interatomic distances, contact maps, covariance, and mutual information, supervised learning was performed using convolutional neural networks. Two pretrained convolutional neural network architectures, GoogLeNet and ResNet18, were fine-tuned to classify KRas into active or inactive states based on these features. Across training regimes, atomic contact maps emerged as the most effective structural feature, whereas linearized mutual information outperformed covariance in capturing dynamical correlations relevant to allostery. Models achieved significant validation accuracy, with atomic contact maps yielding up to 90% accuracy. In conclusion, the findings suggest that integrating global structural rearrangements and correlated motion patterns with deep learning can reliably predict protein allosteric states, offering a promising framework for understanding allosteric regulation and developing targeted therapeutics.

Rajeshwar T., Rajitha [Oak Ridge National Laborato↗
NASA NTRS2019

Developing a Machine-Learning-Based Processing Framework for Twitter and Other Crowdsourced Data

Crowdsourced data streams such as Twitter and other social media are important sources of real-time and historical global information for Earth science applications. At the NASA Goddard Earth Sciences Data and Information Services Center (GES DISC), we have been exploring the Twitter data stream for its potential in augmenting the validation program of NASA's Global Precipitation Measurement (GPM) mission. To realize this potential, we need to increase the information density and enhance the quality of filtered precipitation tweets. We have implemented various components of a machine learning (ML)-based processing infrastructure for crowdsourced data that outputs, in this instance, useful and usable information derived from precipitation tweets. We have test enriched the Twitter stream with higher quality active tweets from those knowingly contributing to our effort and from existing crowdsourced programs (e.g., mPING, CoCoRaHS). We have experimented with various algorithms for processing tweets, including Naà ve Bayes, Convolutional Neural Network (CNN), Hierarchical Attention Network (HAN), and semi-supervised learning (with tri-training). Our current work focuses on (1) automated review of Earth science-related publications to determine relationships between discipline research needs and ML algorithms; (2) investigating Sequential Generative Adversarial Network (SeqGAN) for processing precipitation tweets for anomaly detection; and (3) managing crowdsourced data in a way that is compatible with existing NASA satellite data archives and using the data for ML applications. Key results include (1) network visualization of NLP-processed publications in various Earth science disciplines; (2) difference between GPM-linked, generated tweets and collected actual tweets that is small for GPM-determined light to moderate rain cases and high for GPM-determined heavy rain cases; and (3) identification of MongoDB for storing raw tweets and Zarr format for gridded tweets (compatible with GPM data). Our results have taken us a step closer to an operational ML-based tweet processing infrastructure and have already demonstrated that tweet-derived precipitation information is potentially useful for validation of Earth science satellite data.

Teng, William↗
DOE OSTI2025

Joint Modeling of Quasar Variability and Accretion Disk Reprocessing Using Latent Stochastic Differential Equations

Quasars are bright active galactic nuclei powered by the accretion of matter around supermassive black holes at the center of galaxies. Their stochastic brightness variability depends on the physical properties of the accretion disk and black hole. The upcoming Rubin Observatory Legacy Survey of Space and Time (LSST) is expected to observe tens of millions of quasars, so there is a need for efficient techniques like machine learning that can handle the large volume of data. Quasar variability is believed to be driven by an X-ray corona, which is reprocessed by the accretion disk and emitted as UV/optical variability. We are the first to introduce an auto-differentiable simulation of the accretion disk and reprocessing. We use the simulation as a direct component of our neural network to jointly model the driving variability and reprocessing, trained with supervised learning on simulated LSST-like 10 yr quasar light curves. We encode the light curves using a transformer encoder, and the driving variability is reconstructed using latent stochastic differential equations, a physically motivated generative deep learning method that can model continuous-time stochastic dynamics. By embedding the physical processes of the driving signal and reprocessing into our network, we achieve a model that is more robust and interpretable. We demonstrate that our model outperforms a Gaussian process regression baseline and can infer accretion disk parameters and time delays between wave bands, even for out-of-distribution driving signals. Our approach provides a powerful framework that can be adapted to solve other inverse problems in multivariate time series.

Fagin, Joshua [City Univ. of New York (CUNY), NY (↗
NASA NTRS2017

NeMO-Net: The Neural Multi-Modal Observation and Training Network for Global Coral Reef Assessment

In the past decade, coral reefs worldwide have experienced unprecedented stresses due to climate change, ocean acidification, and anthropomorphic pressures, instigating massive bleaching and die-off of these fragile and diverse ecosystems. Furthermore, remote sensing of these shallow marine habitats is hindered by ocean wave distortion, refraction and optical attenuation, leading invariably to data products that are often of low resolution and signal-to-noise (SNR) ratio. However, recent advances in UAV and Fluid Lensing technology have allowed us to capture multispectral 3D imagery of these systems at sub-cm scales from above the water surface, giving us an unprecedented view of their growth and decay. Exploiting the fine-scaled features of these datasets, machine learning methods such as MAP, PCA, and SVM can not only accurately classify the living cover and morphology of these reef systems (below 8 percent error), but are also able to map the spectral space between airborne and satellite imagery, augmenting and improving the classification accuracy of previously low-resolution datasets. We are currently implementing NeMO-Net, the first open-source deep convolutional neural network (CNN) and interactive active learning and training software to accurately assess the present and past dynamics of coral reef ecosystems through determination of percent living cover and morphology. NeMO-Net will be built upon the QGIS platform to ingest UAV, airborne and satellite datasets from various sources and sensor capabilities, and through data-fusion determine the coral reef ecosystem makeup globally at unprecedented spatial and temporal scales. To achieve this, we will exploit virtual data augmentation, the use of semi-supervised learning, and active learning through a tablet platform allowing for users to manually train uncertain or difficult to classify datasets. The project will make use of Pythons extensive libraries for machine learning, as well as extending integration to GPU and High-End Computing Capability (HECC) on the Pleiades supercomputing cluster, located at NASA Ames. The project is being supported by NASAs Earth Science Technology Office (ESTO) Advanced Information Systems Technology (AIST-16) Program.

NeMO-Net↗
NASA NTRS2017

NeMO-Net The Neural Multi-Modal Observation Training Network for Global Coral Reef Assessment

In the past decade, coral reefs worldwide have experienced unprecedented stresses due to climate change, ocean acidification, and anthropomorphic pressures, instigating massive bleaching and die-off of these fragile and diverse ecosystems. Furthermore, remote sensing of these shallow marine habitats is hindered by ocean wave distortion, refraction and optical attenuation, leading invariably to data products that are often of low resolution and signal-to-noise (SNR) ratio. However, recent advances in UAV and Fluid Lensing technology have allowed us to capture multispectral 3D imagery of these systems at sub-cm scales from above the water surface, giving us an unprecedented view of their growth and decay. Exploiting the fine-scaled features of these datasets, machine learning methods such as MAP, PCA, and SVM can not only accurately classify the living cover and morphology of these reef systems (below 8 error), but are also able to map the spectral space between airborne and satellite imagery, augmenting and improving the classification accuracy of previously low-resolution datasets.We are currently implementing NeMO-Net, the first open-source deep convolutional neural network (CNN) and interactive active learning and training software to accurately assess the present and past dynamics of coral reef ecosystems through determination of percent living cover and morphology. NeMO-Net will be built upon the QGIS platform to ingest UAV, airborne and satellite datasets from various sources and sensor capabilities, and through data-fusion determine the coral reef ecosystem makeup globally at unprecedented spatial and temporal scales. To achieve this, we will exploit virtual data augmentation, the use of semi-supervised learning, and active learning through a tablet platform allowing for users to manually train uncertain or difficult to classify datasets. The project will make use of Pythons extensive libraries for machine learning, as well as extending integration to GPU and High-End Computing Capability (HECC) on the Pleiades supercomputing cluster, located at NASA Ames. The project is being supported by NASAs Earth Science Technology Office (ESTO) Advanced Information Systems Technology (AIST-16) Program.

Remote Sensin↗
NASA NTRS2009

Active Learning for Directed Exploration of Complex Systems

Physics-based simulation codes are widely used in science and engineering to model complex systems that would be infeasible to study otherwise. Such codes provide the highest-fidelity representation of system behavior, but are often so slow to run that insight into the system is limited. For example, conducting an exhaustive sweep over a d-dimensional input parameter space with k-steps along each dimension requires k(sup d) simulation trials (translating into k(sup d) CPU-days for one of our current simulations). An alternative is directed exploration in which the next simulation trials are cleverly chosen at each step. Given the results of previous trials, supervised learning techniques (SVM, KDE, GP) are applied to build up simplified predictive models of system behavior. These models are then used within an active learning framework to identify the most valuable trials to run next. Several active learning strategies are examined including a recently-proposed information-theoretic approach. Performance is evaluated on a set of thirteen synthetic oracles, which serve as surrogates for the more expensive simulations and enable the experiments to be replicated by other researchers.

oracles↗
DOE OSTI2024

Anticipating Optical Availability in Hybrid RF/FSO Links Using RF Beacons and Deep Learning

Radiofrequency (RF) communications offer reliable but low data rates and energy-inefficient satellite links, while free-space optical (FSO) promises high bandwidth but struggles with disturbances imposed by atmospheric effects. A hybrid RF/FSO architecture aims to achieve optimal reliability along with high data rates for space communications. Accurate prediction of dynamic ground-to-satellite FSO link availability is critical for routing decisions in low-earth orbit constellations. In this paper, we propose a system leveraging ubiquitous RF links to proactively forecast FSO link degradation prior to signal drops below threshold levels. This enables pre-calculation of rerouting to maximally maintain high data rate FSO links throughout the duration of weather effects. We implement a supervised learning model to anticipate FSO attenuation based on the analysis of RF patterns. Through the simulation of a dense lower earth orbit (LEO) satellite constellation, we demonstrate the efficacy of our approach in a simulated satellite network, highlighting the balance between predictive accuracy and prediction duration. An emulated cloud attenuation model is proposed to provide insight into the temporal profiles of RF signals and their correlation to FSO channel dynamics. Our investigation sheds light on the trade-offs between prediction horizon and accuracy arising from RF beacon numbers and proximity.

FSO availability↗
DOE OSTI2026

Data-driven particle dynamics: Structure-preserving coarse-graining for emergent behavior in non-equilibrium systems

Multiscale systems are ubiquitous in science and technology, but are notoriously challenging to simulate as short spatiotemporal scales must be appropriately linked to emergent bulk physics. When expensive high-dimensional dynamical systems are coarse-grained into low-dimensional models, the entropic loss of information leads to emergent physics which are dissipative, history-dependent, and stochastic. To machine learn coarse-grained dynamics from time-series observations of particle trajectories, we propose a framework using the metriplectic bracket formalism that preserves these properties by construction; most notably, the framework guarantees discrete notions of the first and second laws of thermodynamics, conservation of momentum, and a discrete fluctuation-dissipation balance crucial for capturing non-equilibrium statistics. We introduce the mathematical framework abstractly before specializing to a particle discretization. As labels are generally unavailable for entropic state variables, we introduce a novel self-supervised learning strategy to identify emergent structural variables. We validate the method on benchmark systems and demonstrate its utility on two challenging examples: (1) coarse-graining star polymers at challenging levels of coarse-graining while preserving non-equilibrium statistics, and (2) learning models from high-speed video of colloidal suspensions that capture coupling between local rearrangement events and emergent stochastic dynamics. We provide open-source implementations in both PyTorch and LAMMPS, enabling large-scale inference and extensibility to diverse particle-based systems.

Computational Engineering, Finance, and Science (c↗
NASA NTRSDate not supplied

A Machine Learning Approach to Improve Air Traffic Management Initiatives

Collaborating closely with commercial air carriers and related organizations, the Federal Aviation Administration(FAA) regulates air traffic and ensures the safety and efficiency of air operations. Air traffic controllers make strategic decisions, such as delaying, rerouting, or canceling flights, partly based on guidance provided by the FAA’s Air TrafficControl System Command Center (ATCSCC). The guidance includes, among other things, control measures known asTraffic Management Initiatives (TMIs) designed to enhance safety and improve operational efficiency. TMIs play a crucial role in managing the demand and capacity within the U.S. National Airspace System (NAS). Two major TMIs that are routinely used (primarily to mitigate the adverse effects of bad weather) are Ground Delay Programs (GDPs) andGround Stops (GSs). In a GDP, flights destined for airports facing thunderstorm activity experience delays at their origin airports. This proactive approach minimizes the risk of routing aircraft through hazardous weather conditions and also replaces (fuel burning) airborne delays with ground delays. In a GS, a temporary restriction is imposed on the departure or arrival of aircraft at a specific airport or within a designated airspace. Although other TMIs (e.g., miles-in-trail) are also implemented as part of (air) traffic flow management in the NAS, the focus of this work is on GDPs and GSs. Since TMIs, by design, lead to flight delays or cancellations, it is crucial to put in place the right set of parameters(e.g., scope and duration of the GDP). For example, when the end time of a GDP extends beyond what is necessary, it imposes unnecessary delays on departing flights. This situation could occur as a result of inaccurate prediction of the(required) duration of the GDP based on the weather forecast. On the other hand, if a GDP ends prematurely before the underlying capacity constraints are resolved at the destination airport, it may result in airborne holding. The delicate balance lies in matching the termination of the GDP precisely with the resolution of capacity constraints, avoiding both the imposition of unnecessary ground delays and the need for airborne holding due to premature program termination.Failing to specify the right parameters for TMIs also leads to flight delays, creating a significant obstacle in managing the increasing traffic volumes causing increased work load for the controllers. To address this issue, we propose the integration of Machine Learning (ML) models in the traffic flow management(TFM) pipeline. In current operations, decisions are made by human experts based on extensive training, historical patterns, available traffic and weather data. Since we have an abundance of data from past events that tell us the likely impact of various TMIs, by ingesting historical data, properly trained ML models can offer valuable insights and aid human decision-making. With the FAA increasingly exploring advanced analytics, ML emerges as a focal point for enhancing TFM within the National Airspace System (NAS). As a first step, this study aims to provide traffic controllers with decision-making support for the issuance and adjustment of TMIs. Data analytics and machine learning have been previously employed to address some of the challenges associated with TMIs. Numerous studies have concentrated on various facets of TMI issuance, exploring factors influencing TMI parameters, including arrival rate, airport capacity, and delay prediction. For example, using weather forecasts, several statistical methods were used to produce probabilistic capacity profiles which in conjunction with deterministic models provided insights into the GDP planning process [1–4]. The downside of using deterministic models is that they rely on fixed inputs and predetermined rules, which lack the ability to account for the inherent uncertainty and variability present in real-world scenarios. In a separate series of studies, researchers aimed to predict the occurrences of GDPs and GSs. The majority of these studies utilized various supervised learning methods, including Decision Trees, Naive Bayes, Support VectorMachines, and Random Forests to analyze the influence of weather conditions and arrival demand on TMI incidents[5–8]. However, these studies primarily focused on predicting the incidence of TMIs without explicitly addressing the scope of TMIs, including their duration and their geographical coverage. Furthermore, the emphasis of these studies was largely on GDPs, given their higher frequency and longer duration when compared to GSs. A limited number of studies focused on predicting the parameters of TMIs, specifically addressing their duration and extent. In one such study focusing on optimizing the TMI parameters at San Francisco International Airport (SFO),the authors utilized a probabilistic forecast of fog [9]. They simulated various capacity scenarios based on the (fog)burn-off forecasts, selecting GDP parameters that minimized airborne and overall ground delays. However, this approach exclusively emphasizes stratus (fog) burn-off as the primary determinant of GDP and GS, neglecting other influential factors like severe weather events, runway closures, lower capacity than traffic demand, and other important variables. Given the complexity of predicting the TMI and determining its scope, we seek a more holistic approach. We aim to consider all significant factors that could impact TMIs and their parameters. What sets this research apart is the fusion of all data sources relevant to the issuance and adjustment of TMIs and it represents the first comprehensive attempt to optimize TMIs in this manner. Since this comprehensive solution involves various aspects, we break down the problem into smaller components and input all parameters into a unified model called the “TMI Adjuster”. Figure 1 shows the overall framework and the list of datasets used in each model. The objective of the TMI Adjuster module is to deliver reliable, consistent and expedited recommendations for the progression, adjustment, and termination of TMIs. The ML solution entails developing a pipeline capable of predicting the necessity of a TMI (e.g., GS or GDP) along with its various parameters. For example, in the case of a GS, this includes the scope of the GS either in terms of distance from the destination airport or based on pre-defined airspace sectors. Here, scope refers to those regions and departing airports that are subject to the GS. In this paper, we concentrate on the issuance of GSs in the three major airports in the New York area — LaGuardia(LGA), John F. Kennedy International (JFK), and Newark Liberty International (EWR). We fuse traffic, weather and other relevant aviation data from years 2017 to 2019 to train and validate the ML models. In particular, we use the following datasets: •Terminal Aerodrome Forecast (TAF): meteorological forecasts specific to each airport, issued four times a day, covering predefined time periods. •TMI data: includes all GSs and GDPs along with their respective parameters. •Aviation System Performance Metrics (ASPM): includes traffic related data such as aircraft delays, arrival, and departure rates. •Notices to Airmen (NOTAMs): utilized to extract runway closure data and manage interdependencies between terminals in close proximity. •Flight cancellation data •Airspace Flow Programs (AFP): includes information on flight airborne holdings caused by TMIs. The data preprocessing entails transforming ASPM, TMI, AFP, NOTAMs, and weather data into an hourly format and consolidating all datasets by merging them based on date and time as the primary key. The TMI Adjuster framework comprises two parallel models: one dedicated to GS and a second model focused on GDP. As previously mentioned, our specific focus is on the GS model as a multi-classification problem. In this framework, each data point of the GS model input summarizes ten hours of data. Specifically, the data loader for the GS model generates the input and output of the model as follows: at a given time step, the input includes the actual traffic, weather, and TMI data from the two-hour window before the time step, alongside the weather forecast and scheduled traffic for the next 8 hours starting from the time step. Based on this information, the output of the GS model for each time interval consists of three dimensions. The first dimension represents a binary decision on whether there should be a GS in place for the next hour or not. The second dimension is related to the scope of the GS in the United States, and the third dimension is related to the scope of the GS in Canada (i.e., to determine if the GS impacts airports in Canada).One of the challenges with TMI modeling is the sparsity of TMI events, particularly regarding its scope. To address this challenge in the scope of the GS model output, we implement grouping. The GS scope for the US region is defined based on a list of centers that should be included when the GS is in place. With 20 centers in the US, we utilized historical data to group them into 4 categories. In particular, we summarized our historical data in a graph format where nodes represent centers, and link weights are defined based on the co-occurrence of centers in the scope parameter ofTMIs. By identified strongly connected components in this graph, we were able to partition the centers into four groups. We consider two model structures for the GS Model. Firstly, a hierarchical classification model [10], where the human decision-making for a GS is of hierarchical nature. The decision-maker first decides whether there is a need fora GS, and if the answer is yes, determines the scope. A hierarchical classification model organizes the problem into a class hierarchy, typically a tree or a Directed Acyclic Graph (DAG) structure, and considers the dependency of the decision in the previous step to the next component [10]. Here, we employ the local classifier per level approach, which involves training one multi-class classifier for each level of the class hierarchy. The second structure is the independent structure. In this setting, as the name suggests, we do not consider the dependency of the decisions in the different dimensions of the output of the model. Instead, for each dimension, we train a multi-class classifier independently. Table 1 summarizes GS model statistics for training, validation and testing. The table documents the effect of limiting data to the time steps when there was actually a TMI in place or when a TMI had just terminated. This resulted in a more balanced distribution of the GS class(GS positive class)versus “No GS”(GS negative class), which might help the training process. While JFK and LGA follow very similar distributions, with 40% and 42% GS positive class respectively, EWR has proportionally fewer GS incidents at 28%. Our subsequent phase involves evaluating the performance of both hierarchical structure and independent structure using different state-of-the-art multi-class classifier models such as Random Forest, Decision Trees, K-nearest Neighbors, and Logistic Regression and forecast the duration and scope of the GSs.

Farzan Masrour Shalmani↗
NASA NTRSDate not supplied

GeoAI advances in specific landform mapping

Landform mapping (also referred to as geomorphology or geomorphometry) can be divided into two domains: general and specific (Evans 2012). Whereas general landform mapping categorizes all elements of the study area into landform classes, such as ridges, valleys, peaks, and depressions, the mapping of specific landforms requires the delineation (even if fuzzy) of individual landforms. The former is mainly driven by physical properties such as elevation, slope, and curvature. The latter, however, must consider the cognitive (human) reasoning that discriminates individual landforms in addition to these physical properties (Arundel and Sinha 2018). Both mapping forms are important. General geomorphometry is needed to understand geological and ecological processes and as boundary layer input to climate and environmental models. Specific geomorphometry supports such activities as disaster management and recovery, emergency response, transportation, and navigation. In the United States, individual landforms of interest are named in the U.S. Geological Survey (USGS) Geographic Names Information System, a point dataset captured specifically to digitize geographic names from the USGS Historical Topographic Map Collection (HTMC). Named landform extent is represented only by the name placement in the HTMC. Recent work has investigated CNN-based deep learning methods to capture these extents in machine-readable form. These studies first relied on physical properties (Arundel et al. 2020) and then included the HTMC as a band in RGB images in limited testing (Arundel et al. 2023). Results from the HTMC dataset surpassed those using just physical properties and using the HTMC alone performed best due to the hillshading and elevation (contour) data incorporated into the topographic maps. However, results fell short of an operational capacity to map all named landforms in the United States. Thus, our current work expands upon past research by focusing on the HTMC and physical information as inputs and the named landform label extents. Specifically, we propose to leverage pre-trained foundation models for segmentation and optical character recognition (OCR) models to jointly map landforms in the United States. Our approach aims to bridge the disparities among the independent information sources to facilitate informed decision-making. The modeling pipeline performs (1) segmentation using the physical information and (2) information extraction using OCR, in parallel. Then a computer vision approach merges the two branches into a labeled segmentation. References: Arundel, Samantha T., Wenwen Li, and Sizhe Wang. 2020. “GeoNat v1.0: A Dataset for Natural Feature Mapping with Artificial Intelligence and Supervised Learning.” Transactions in GIS 24 (3): 556–72. https://doi.org/10.1111/tgis.12633. Arundel, Samantha T, and Gaurav Sinha. 2018. “Validating GEOBIA Based Terrain Segmentation and Classification for Automated Delineation of Cognitively Salient Landforms BT - Proceedings of Workshops and Posters at the 13th International Conference on Spatial Information Theory (COSIT 2017).” In Proceedings of Workshops and Posters at the 13th International Conference on Spatial Information Theory (COSIT 2017), Lecture Notes in Geoinformation and Cartography, edited by Paolo Fogliaroni, Andrea Ballatore, and Eliseo Clementini, 9–14. Cham: Springer International Publishing. Arundel, Samantha T., Gaurav Sinha, Wenwen Li, David P. Martin, Kevin G. McKeehan, and Philip T. Thiem. 2023. “Historical Maps Inform Landform Cognition in Machine Learning.” Abstracts of the ICA 6 (August): 1–2. https://doi.org/10.5194/ica-abs-6-10-2023. Evans, Ian S. 2012. “Geomorphometry and Landform Mapping: What Is a Landform?” Geomorphology 137 (1): 94–106. https://doi.org/10.1016/j.geomorph.2010.09.029.

machine learning↗
NASA NTRSDate not supplied

Predicting the Seawater Chemistry of an Ocean World Using Machine Learning on Isotopic Measurements of Volatile CO2

Introduction: Given the long time intervals required for data transmission to and from ocean worlds targets, low bandwidth for data transmission, time required for data processing and analysis, and potentially extreme radiation environments (e.g., Europa), it is clear that ocean worlds missions will need more autonomous flight instruments and software in order to achieve established science goals. Protracted time intervals for data analysis (e.g., Europa Lander) strongly motivates the development of rapid, consistent and streamlined methods for interpreting data from flight mass spectrometers to e.g., determine how mass spectra from a plume or surface liquid/ice relates to the surface/subsurface. Since mass spectrometry also has the potential to correctly identify biosignatures[1], it is imperative that such methods for interpreting data are consistent and accurate. We used 848 isotope ratio mass spectra from laboratory analyses of CO2 that interacted with ocean worlds-relevant seawaters as a ‘training’ dataset for ‘unsupervised’ machine learning. In unsupervised learning, characteristics of the data are not labeled or linked, and any similarities found only result from the neural network. CO2 isotopologues analyzed for this dataset mimic the remote measurements of CO2 by a flight mass spectrometer, and are detailed in Theiling [2]. From this dataset, we used measured features of the spectra, such as retention time, intensity, and (isotopologue) mass ratios as inputs for our autoencoder neural network. Our neural network was trained to find similarities in these and other spectral features for seawaters of a particular composition and amount of initial CO2. Successful training then created an output of these similarities for various seawaters, which included MgSO4, Na2SO4, NaCl, MgCl2, KCl, and NaHCO3, and combinations of these salts. We then applied dimensionality reduction techniques such as Principal Component Analysis (PCA), T-Distributed Stochastic Neighbor Embedding (TSNE), and Uniform Manifold Approximation and Projection (UMAP) to demonstrate latent data features as a two-dimensional projection in a unitless, high-dimensional space. In this projection, a data point represents the combined effect of spectral features such as intensity, retention time, and isotope ratio. Our initial UMAP demonstrates data clustering (organization of the data by the neural network) based on the amount of CO2 that had initially interacted with each seawater. Further training using more ‘supervised’ learning techniques demonstrate strong clustering of preliminary data based on initial CO2 concentration, seawater chemical composition, and ionic strength (salinity). Our preliminary work therefore suggests that machine learning has the potential to identify compositional variants of an ocean world seawater based on mass spectra from volatile CO2 measurements. Acknowledgments: This work was funded through a Strategic Task Group at NASA Goddard Space Flight Center. The training dataset was collected through funding from the Oklahoma Space Grant Consortium. References: [1] Pappalardo, R. et al. (2013) Astrobiology, 13, 740–773. [2] Theiling (2020) Icarus, 114216.

Europa↗
NASA NTRS2014

Predicting Ground Delay Program at an Airport Based on Meteorological Conditions

In this paper, we present two supervised-learning models, logistic regression and decision tree, to predict occurrence of ground delay program at an airport based on meteorological conditions and scheduled traffic demand. Such predictive capabilities can help the Federal Aviation Administration traffic managers and airline dispatchers to prepare mitigation strategies to reduce the impact of adverse weather. The models are applied to predict ground delay program occurrence at two major U.S. airports: Newark Liberty Intl. and San Francisco Intl. airports. The logistic regression model estimates the probability that a ground delay program will occur during a given hour. Decision tree, on the other hand, classifies an hour as a ground delay program or not based on the input variables. Results indicate that both models perform significantly better than a purely random prediction of ground delay program occurrence at the two airports. The logistic regression model performs better than the decision tree model. The degree to which various input variables impact the probability of ground delay program vary between the two airports. While the enroute convective weather is a dominant factor causing ground delay programs at New York airports, poor visibility and low cloud ceiling caused by marine stratus are major drivers of ground delay programs at San Francisco Intl. airport.

traffic flow management↗
DOE OSTI2025

Machine Learning in the Context of Laser-Induced Breakdown Spectroscopy

The integration of machine learning (ML) with Laser-Induced Breakdown Spectroscopy (LIBS) has revolutionized the analytical capabilities of LIBS. The combi-nation of both methods enables more accurate and efficient data analysis. While LIBS itself is a powerful technique for elemental analysis, the vast amount of spectral data it generates can be hard to interpret. Machine learning addresses these challenges by leveraging algorithms that can learn from data, identify patterns, and make predictions without explicit programming for the interpretation of each specific task. In LIBS application, ML techniques are used to enhance various analytical processes. For example, ML algorithms can classify materials based on their spectral fingerprints, predict the concentration of elements in a sample, and identify underlying patterns within complex datasets. Here, this application improves the precision of LIBS analyses while significantly reducing the time required for data processing and interpretation. In this chapter, the fundamental concepts of ML will be discussed first. Following this, the process of data splitting and the importance of feature selection will be examined. Several machine learning methods will then be closely examined, exploring how each can benefit LIBS analysis and highlighting their respective advantages and shortcomings. This structured approach will provide a comprehensive understanding of the integration of ML in the context of LIBS analysis.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Queue wait time prediction in high performance computing (HPC) systems

High Performance Computing (HPC) systems are critical enablers for groundbreaking scientific research across various domains. Efficient resource allocation, facilitated by job scheduling, is paramount for maximizing the utilization of HPC systems. However, the variability in wait times for queued jobs poses challenges for users, necessitating accurate job wait time estimation. This paper explores the influence of job characteristics, including job size (the number of nodes requested and walltime), the queue to which the job is submitted and other resource requirements, on job wait times in leadership-class HPC systems. Focusing on the Theta Cray XC40 and Polaris machines at Argonne National Laboratory, the study evaluates the performance of different supervised learning algorithms in predicting job wait times. It also evaluates the impact of data preprocessing, including outlier detection, Principal Component Analysis (PCA), and feature selection, on the performance of wait time prediction models. The findings reveal insights into the relationship between job characteristics and wait times, offering a foundation for optimizing resource allocation and enhancing user experience. The methodologies and tools developed in this study are adaptable to other leadership-class HPC systems, providing a valuable contribution to the broader HPC community aiming to improve job scheduling efficiency and user satisfaction.

Okafor, Nwamaka↗
DOE OSTI2025

From clutter to clarity: Emergent neural operators via questionnaire metrics

Real-world datasets in chemical engineering and bioengineering processes—such as those from catalytic reactors, multiphase flows, polymerization reactors, bioreactors, and clinical trials—can often be unlabeled or disorganized, rendering the training of existing supervised learning models ineffective at learning the underlying dynamics. To salvage these datasets for decision-making, we first seek to obtain clarity from the cluttered data. Here, we present a framework for developing “structural” generative models, discovering emergent equations, and constructing efficient emulators from scrambled datasets by integrating unsupervised organizational learning techniques (Questionnaires) with advanced deep learning architectures (Deep Hidden Physics Models and Deep Operator Networks). Our approach is demonstrated on two illustrative model systems: (a) a 1D advection–diffusion partial differential equation representing a winding underground pipe and (b) an ensemble of Stuart–Landau oscillators, an agent-based system of coupled ordinary differential equations. In both cases, we successfully reconstruct meaningful spatial, temporal, and parameter embeddings from scrambled data, enabling good predictions of system dynamics. As a result, we highlight the framework’s potential for broader applications, enabling data-driven system identification in fields with inherently disorganized or hidden parameter spaces.

42 ENGINEERING↗
DOE OSTI2024

A Diffusion‐Based Uncertainty Quantification Method to Advance E3SM Land Model Calibration

Abstract Calibrating land surface models and accurately quantifying their uncertainty are crucial for improving the reliability of simulations of complex environmental processes. This, in turn, advances our predictive understanding of ecosystems and supports climate‐resilient decision‐making. Traditional calibration methods, however, face challenges of high computational costs and difficulties in accurately quantifying parameter uncertainties. To address these issues, we develop a diffusion‐based uncertainty quantification (DBUQ) method. Unlike conventional generative diffusion methods, which are computationally expensive and memory‐intensive, DBUQ innovates by formulating a parameterized generative model and approximates this model through supervised learning, which enables quick generation of parameter posterior samples to quantify its uncertainty. DBUQ is effective, efficient, and general‐purpose, making it suitable for site‐specific ecosystem model calibration and broadly applicable for parameter uncertainty quantification across various earth system models. In this study, we applied DBUQ to calibrate the Energy Exascale Earth System Model land model at the Missouri Ozark AmeriFlux forest site. Results indicated that DBUQ produced accurate parameter posterior distributions similar to those from Markov Chain Monte Carlo sampling but with 30 times less computing time. This significant improvement in efficiency suggests that DBUQ can enable rapid, site‐level model calibration at a global scale, enhancing our predictive understanding of climate impacts on terrestrial ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Hydra: Computer Vision for Online Data Quality Monitoring

Hydra is a system utilizing computer vision for near real-time data quality monitoring. Currently operational across all of Jefferson Lab’s experimental halls, it reduces the workload of shift takers by autonomously monitoring diagnostic plots during experiments. Hydra uses "off-the-shelf" supervised learning technologies and is supported by a comprehensive MySQL database. To simplify access, web apps have been developed to facilitate both labeling and monitoring of Hydra’s inferences. Hydra can connect with the alarm system and incorporates complete historical tracking, enabling it to identify issues that shift takers could miss. When issues are detected, a natural first question is: "Why does Hydra think there is a problem?" To answer, Hydra employs Gradient-weighted Class Activation Maps (GradCAM) to identify regions of the image that are important for the specific classification. This interpretive layer enhances transparency and trustworthiness, which is essential for integration with experiment workflows and operation. The Hydra system, results, and sociological considerations for deployment will be discussed.

Jeske, Torri↗