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All sourcesNASA NTRSDOE OSTI
NASA NTRS2017

Machine Learning Approaches to Increasing Value of Spaceflight Omics Databases

The number of spaceflight bioscience mission opportunities is too small to allow all relevant biological and environmental parameters to be experimentally identified. Simulated spaceflight experiments in ground-based facilities (GBFs), such as clinostats, are each suitable only for particular investigations -- a rotating-wall vessel may be 'simulated microgravity' for cell differentiation (hours), but not DNA repair (seconds) -- and introduce confounding stimuli, such as motor vibration and fluid shear effects. This uncertainty over which biological mechanisms respond to a given form of simulated space radiation or gravity, as well as its side effects, limits our ability to baseline spaceflight data and validate mission science. Machine learning techniques autonomously identify relevant and interdependent factors in a data set given the set of desired metrics to be evaluated: to automatically identify related studies, compare data from related studies, or determine linkages between types of data in the same study. System-of-systems (SoS) machine learning models have the ability to deal with both sparse and heterogeneous data, such as that provided by the small and diverse number of space biosciences flight missions; however, they require appropriate user-defined metrics for any given data set. Although machine learning in bioinformatics is rapidly expanding, the need to combine spaceflight/GBF mission parameters with omics data is unique. This work characterizes the basic requirements for implementing the SoS approach through the System Map (SM) technique, a composite of a dynamic Bayesian network and Gaussian mixture model, in real-world repositories such as the GeneLab Data System and Life Sciences Data Archive. The three primary steps are metadata management for experimental description using open-source ontologies, defining similarity and consistency metrics, and generating testing and validation data sets. Such approaches to spaceflight and GBF omics data may soon enable unique insight into which measured phenomena correlate to biological mechanisms that are truly affected by spaceflight conditions; which are most likely to be confounded by other variables; and which are insufficiently characterized, significantly increasing existing and future science return from ISS and spaceflight missions.

Gentry, Diana↗
NASA NTRS2018

Delay Tolerant Network Routing as a Machine Learning Classification Problem

This paper discusses a machine learning-based approach to routing for delay tolerant networks (DTNs) [1]. DTNs are networks which experience frequent disconnections between nodes, uncertainty of an end-to-end path, long one-way trip times, and may have high error rates and asymmetric links. Such networks exist in deep space satellite networks, very rural environments, disaster areas and underwater environments. In this work, we use machine learning classifiers to predict a set of neighboring nodes which are the most likely to deliver a message to a desired location based on message history delivery information.We use the Common Open Research Emulator (CORE) [2] to emulate the DTN environment based on real-world location traces and collect network traffic statistics from the Bundle Protocol implementation IBR-DTN [3]. The software architecture for classification-based routing, analysis and preparation of the network history data and prediction results are discussed.

Delay Tolerant Networks↗
DOE OSTI2025

Characterization and Quantification of Radiation-Induced Clusters/Precipitates in RPV Steels Using STEM-EDS and Machine Learning

Over the operational lifespan of a nuclear reactor, reactor pressure vessel (RPV) steels are subjected to significant neutron irradiation, resulting in complex microstructural changes and the consequent degradation of mechanical properties. Various physically motivated correlation models have been developed to predict neutron irradiation-induced embrittlement of RPVs under different irradiation conditions. However, the efficient and accurate characterizations and quantification of radiation-induced clusters in RPVs are still challenging, which will affect the precision of the predictive models for embrittlement of RPV components. In the DOE Visiting Faculty Program (VFP) research work at Oak Ridge National Lab (ORNL), I integrate machine learning to aid Scanning Transmission Electron Microscopy – Energy Dispersive X-ray Spectroscopy (STEM-EDS) analyses, which improve the characterization and quantification of radiation-induced clusters in RPV steels, thereby enabling more accurate predictions of material behavior under irradiation. The surveillance base- and welded- RPV steels were annealed at various temperatures of 340 °C, 450 °C and 500 °C for up to 168 hours, respectively. Afterwards, I have characterized radiation-induced clusters using advanced STEM-EDS techniques and subsequently applying machine learning algorithms to analyze and refine STEM-EDS datasets, enhancing the quantification of clusters compositions and distributions. In the end, an efficient workflow for integrating STEM-EDS data analysis with machine learning to address challenges including noise reduction has been developed. The completion of this VFP work will support bridge critical gaps in the accurate quantification of radiation-induced clusters in RPV steels using STEM-EDS and support the development of more precise models for predicting RPV embrittlement in the Light Water Reactor Sustainability program supported by Department of Energy and enhancing the collaboration between ORNL and Alred University. The outcome of the VFP project will leverage a few research papers submission to peer-reviewed journals in the relevant scientific field and a few oral presentations at national and international conferences.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRSDate not supplied

Comparison Study of Machine Learning Techniques to Predict Flight Energy Consumption for Advanced Air Mobility

This paper addresses the need to predict the flight energy consumption of aerial vehicles in the presence of wind using machine learning techniques. The presented work is critical to achieving sustainable and efficient operations for Advanced Air Mobility (AAM) and to evaluating the readiness of the ground-supporting energy infrastructure, e.g., electric grid and AAM portals. The flight energy consumption is described using the "energy per meter" (EPM) metric. We present a comparison study of influential machine learning techniques in predicting EPM using real-world flight test data. We presented new results of using the Decision Tree, Random Forest, and linear regression techniques, along with our previous results using the Recurrent Neural Network and Feed Forward Neural Network techniques. The comparison results show that the Linear Regression method outperforms other methods on the basis of the Mean Squared Error and error variance.

Machine Learning↗
DOE OSTI2025

Computational investigation of water glasses using machine-learning potentials

The molecular origins of water’s anomalous properties have long been a subject of scientific inquiry. The liquid–liquid phase transition hypothesis, which posits the existence of distinct low-density and high-density liquid states separated by a first-order phase transition terminating at a critical point, has gained increasing experimental and computational support and offers a thermodynamically consistent framework for many of water’s anomalies. However, experimental challenges in avoiding crystallization near the postulated liquid–liquid critical point have focused attention to water’s canonical glassy states: low-density and high-density amorphous ice. Here, we use two Deep Potential machine-learning models, trained on the Strongly Constrained and Appropriately Normed density functional and the highly accurate Many-Body Polarizable potential, to conduct an investigation of water’s glassy phenomenology based on quantum mechanical calculations. Despite not being explicitly trained on amorphous ices, both models accurately capture the structure and transformation of the water glasses, including their interconversion along different thermodynamic paths. Isobaric quenching of liquid water at various pressures generates a continuum of intermediate amorphous ices and density fluctuations increase near the liquid–liquid critical pressure. The glass transition temperatures of the amorphous ices produced at different pressures exhibit two distinct branches, corresponding to low-density and high-density amorphous ice behaviors, consistent with experiment and the liquid–liquid transition hypothesis. Extrapolating transformation pressures from isothermal compressions to experimental compression rates brings our simulations into excellent agreement with data. Our findings demonstrate that machine-learning potentials trained on equilibrium phases can effectively model nonequilibrium glassy behavior and pave the way for studying long-timescale, out-of-equilibrium processes with quantum mechanical accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Complexity of many-body interactions in transition metals via machine-learned force fields from the TM23 data set

Abstract This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases ofd-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress predictions across the transition metals for two leading MLFF models: a kernel-based atomic cluster expansion method implemented using sparse Gaussian processes (FLARE), and an equivariant message-passing neural network (NequIP). Early transition metals present higher relative errors and are more difficult to learn relative to late platinum- and coinage-group elements, and this trend persists across model architectures. Trends in complexity of interatomic interactions for different metals are revealed via comparison of the performance of representations with different many-body order and angular resolution. Using arguments based on perturbation theory on the occupied and unoccupieddstates near the Fermi level, we determine that the large, sharpddensity of states both above and below the Fermi level in early transition metals leads to a more complex, harder-to-learn potential energy surface for these metals. Increasing the fictitious electronic temperature (smearing) modifies the angular sensitivity of forces and makes the early transition metal forces easier to learn. This work illustrates challenges in capturing intricate properties of metallic bonding with current leading MLFFs and provides a reference data set for transition metals, aimed at benchmarking the accuracy and improving the development of emerging machine-learned approximations.

Chemistry↗
DOE OSTI2026

Process‐Oriented Calibration of a Turbulence Scheme in the DOE's Global Storm‐Resolving Model Using Machine Learning

A process‐oriented calibration framework is developed for the Simplified Higher‐Order Closure (SHOC) turbulence scheme in DOE's Simple Cloud Resolving E3SM Atmospheric Model (SCREAM). This framework leverages machine learning surrogates and observational constraints to efficiently calibrate SHOC adjustable parameters across two convective regimes: clear‐sky dry convective boundary layer and fair‐weather shallow cumulus clouds from ARM observations. We use perturbed‐parameter ensembles of a doubly periodic version of SCREAM to train surrogates and apply Markov Chain Monte Carlo sampling guided by cost functions based on benchmarking large‐eddy simulations and observations to identify optimized parameter sets that perform well in both regimes. The calibrated SHOC parameters substantially improve boundary‐layer turbulence and cloud boundaries, and modeled cloud fraction and radiative effects align better with observations than the default. These results demonstrate that combining multiple process‐specific convective regimes with machine‐learning surrogates can reduce parametric uncertainties and yield a model more faithful to cloud–turbulence interactions.

58 GEOSCIENCES↗
DOE OSTI2025

Feature engineering descriptors, transforms, and machine learning for grain boundaries and variable-sized atom clusters

Abstract Obtaining microscopic structure-property relationships for grain boundaries is challenging due to their complex atomic structures. Recent efforts use machine learning to derive these relationships, but the way the atomic grain boundary structure is represented can have a significant impact on the predictions. Key steps for property prediction common to grain boundaries and other variable-sized atom clustered structures include: (1) describing the atomic structure as a feature matrix, (2) transforming the variable-sized feature matrix to a fixed length common to all structures, and (3) applying a machine learning algorithm to predict properties from the transformed matrices. We examine how these steps and different combinations of engineered features impact the accuracy of grain boundary energy predictions using a database of over 7000 grain boundaries. Additionally, we assess how different engineered features support interpretability, offering insights into the physics of the structure-property relationships.

36 MATERIALS SCIENCE↗
DOE OSTI2024

From optimal observables to machine learning: an effective-field-theory analysis of e + e − → W + W − at future lepton colliders

We apply machine-learning techniques to the effective-field-theory analysis of the e + e − → W + W − processes at future lepton colliders, and demonstrate their advantages in comparison with conventional methods, such as optimal observables. In particular, we show that machine-learning methods are more robust to detector effects and backgrounds, and could in principle produce unbiased results with sufficient Monte Carlo simulation samples that accurately describe experiments. This is crucial for the analyses at future lepton colliders given the outstanding precision of the e + e − → W + W − measurement (~ 10−4 in terms of anomalous triple gauge couplings or even better) that can be reached. Our framework can be generalized to other effective-field-theory analyses, such as the one of e + e − → t t ¯ or similar processes at muon colliders.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2019

Atmospheric Chemistry Modeling and Air Quality Forecasting Using Machine Learning

Atmospheric chemistry models are a central tool to study the impact of chemical constituents on the environment, vegetation and human health. These models split the atmosphere in a large number of grid-boxes and consider the emission of compounds into these boxes and their subsequent transport, deposition, and chemical processing. The chemistry is represented through a series of simultaneous ordinary differential equations, one for each compound. Given the difference in life-times between the chemical compounds (milli-seconds for O1D to years for CH4) these equations are numerically stiff and solving them consists of a significant fraction of the computational burden of a chemistry model.We have investigated a machine learning approach to emulate the chemistry instead of solving the differential equations numerically. From a one-month simulation of the GEOS-Chem model we have produced a training dataset consisting of the concentration of compounds before and after the differential equations are solved, together with some key physical parameters for every grid-box and time-step. From this dataset we have trained a machine learning algorithm (regression forest) to be able to predict the concentration of the compounds after the integration step based on the concentrations and physical state at the beginning of the time step. We have then included this algorithm back into the GEOS-Chem model, bypassing the need to integrate the chemistry.This machine learning approach shows many of the characteristics of the full simulation and has the potential to be substantially faster. There are a wide range of application for such an approach - generating boundary conditions, for use in air quality forecasts, chemical data assimilation systems, etc. We discuss speed and accuracy of our approach, and highlight some potential future directions for improving it.

Keller, Christoph A.↗
NASA NTRS2019

Atmospheric Chemistry Modeling Using Machine Learning

Atmospheric chemistry models are a central tool to study the impact of chemical constituents on the environment, vegetation and human health. These models split the atmosphere in a large number of grid-boxes and consider the emission of compounds into these boxes and their subsequent transport, deposition, and chemical processing. The chemistry is represented through a series of simultaneous ordinary differential equations, one for each compound. Given the difference in life-times between the chemical compounds (milli-seconds for O1D to years for CH4) these equations are numerically stiff and solving them consists of a significant fraction of the computational burden of a chemistry model. We have investigated a machine learning approach to emulate the chemistry instead of solving the differential equations numerically. From a one-month simulation of the GEOS-Chem model we have produced a training dataset consisting of the concentration of compounds before and after the differential equations are solved, together with some key physical parameters for every grid-box and time-step. From this dataset we have trained a machine learning algorithm (regression forest) to be able to predict the concentration of the compounds after the integration step based on the concentrations and physical state at the beginning of the time step. We have then included this algorithm back into the GEOS-Chem model, bypassing the need to integrate the chemistry. This machine learning approach shows many of the characteristics of the full simulation and has the potential to be substantially faster. There are a wide range of application for such an approach - generating boundary conditions, for use in air quality forecasts, chemical data assimilation systems, etc. We discuss speed and accuracy of our approach, and highlight some potential future directions for improving it.

Keller, Christoph A.↗
NASA NTRS2019

Machine Learning Application to Atmospheric Chemistry Modeling

Atmospheric chemistry models are a central tool to study the impact of chemical constituents on the environment, vegetation and human health. These models split the atmosphere in a large number of grid-boxes and consider the emission of compounds into these boxes and their subsequent transport, deposition, and chemical processing. The chemistry is represented through a series of simultaneous ordinary differential equations, one for each compound. Given the difference in life-times between the chemical compounds (milli-seconds for O (sup 1) D (Deuterium) to years for CH4) these equations are numerically stiff and solving them consists of a significant fraction of the computational burden of a chemistry model. We have investigated a machine learning approach to emulate the chemistry instead of solving the differential equations numerically. From a one-month simulation of the GEOS-Chem model we have produced a training dataset consisting of the concentration of compounds before and after the differential equations are solved, together with some key physical parameters for every grid-box and time-step. From this dataset we have trained a machine learning algorithm (regression forest) to be able to predict the concentration of the compounds after the integration step based on the concentrations and physical state at the beginning of the time step. We have then included this algorithm back into the GEOS-Chem model, bypassing the need to integrate the chemistry. This machine learning approach shows many of the characteristics of the full simulation and has the potential to be substantially faster. There are a wide range of application for such an approach - generating boundary conditions, for use in air quality forecasts, chemical data assimilation systems, etc. We discuss speed and accuracy of our approach, and highlight some potential future directions for improving it.

Keller, Christoph A.↗
DOE OSTI2026

Discovering Strong Gravitational Lenses in the Dark Energy Survey with Interactive Machine Learning and Crowd-sourced Inspection with Space Warps

We conduct a search for strong gravitational lenses in the Dark Energy Survey (DES) Year 6 imaging data. We implement a pre-trained Vision Transformer (ViT) for our machine learning (ML) architecture and adopt interactive machine learning to construct a training sample with multiple classes to address common types of false positives. Our ML model reduces ∼236 million DES cutout images to 22,564 targets of interest, including ∼85% of previously reported galaxy–galaxy lens candidates discovered in DES. These targets were visually inspected by citizen scientists, who ruled out ∼90% as false positives. Of the remaining 2618 candidates, 149 were expert-classified as “definite” lenses and 516 as “probable” lenses, for a total of 665 systems, with 147 of these candidates being newly identified. Additionally, we trained a second ViT to find double-source plane lens systems, finding at least one double-source system. Our main ViT excels at identifying galaxy–galaxy lenses, consistently assigning high scores to candidates with high expert assessments. The top 800 ViT-scored images include ∼100 of our “definite” lens candidates. This selection is an order of magnitude higher in purity than previous convolutional neural-network-based lens searches and demonstrates the feasibility of applying our methodology for discovering large samples of lenses in future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Identifying recharge sources and their impacts on a North Central New Mexico shallow aquifer using unsupervised machine learning

In this article, shallow aquifers are important but highly variable resources in arid to semi-arid regions. Limited shallow aquifer volume results in high sensitivity to recharge fluctuations, which can impact the local fauna and flora, and transport of contaminants in the aquifer or vadose zone. Aquifer response to external forcing (e.g., precipitation) is usually solved by estimating aquifer parameters and running physics-based models to match known fluctuations of hydraulic head. However, this technique is time and computationally expensive. Furthermore, high aquifer complexity decreases precision in physics-based models. Alternatively supervised machine learning is used to predict aquifer dynamics. However, these techniques rely on input data and struggle to interpret aquifer response for missing sources (i.e., snowpack data). To counter these problems, we propose an unsupervised machine learning technique (NMFk) to estimate the impact of different sources on aquifer recharge. NMFk is used to understand the influence of external forcing on shallow aquifer recharge in the Pajarito Plateau (Los Alamos, NM, USA). The results show how NMFk can be used to reduce the data dimension in a complex field dataset to three recharge signals that cause fluctuations within the field data. Here, the source signals are interpreted as rainfall, snowmelt, and a delayed aquifer response to the previous two signals. These results evidence how heterogeneous aquifers delimited by canyons incised into the Pajarito Plateau respond in similar ways to the source signals identified by NMFk. Furthermore, results show the importance of the local geology where faults act as sinks, and anthropogenic disturbances can facilitate infiltration amplifying the interpreted signal.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Optimal observables for the chiral magnetic effect from machine learning

The detection of the chiral magnetic effect (CME) in relativistic heavy-ion collisions remains challenging due to substantial background contributions that obscure the expected signal. In this Letter, we present a novel machine learning approach for constructing optimized observables that significantly enhance CME detection capabilities. By parametrizing generic observables constructed from flow harmonics and optimizing them to maximize the signal-to-background ratio, we systematically develop CME-sensitive measures that outperform conventional methods. Using simulated data from the anomalous viscous fluid dynamics framework, our machine learning observables demonstrate up to 90% higher sensitivity to CME signals compared to traditional 𝛾 and 𝛿 correlators, while maintaining minimal background contamination. The constructed observables provide physical insight into optimal CME detection strategies and offer a promising path forward for experimental searches of the CME at the BNL Relativistic Heavy Ion Collider and the CERN Large Hadron Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2024

The Development and Deployment of Machine Learning Models for Aircraft Engine Concept Assessment

In today's competitive landscape, the effective development and utilization of machine-learning (ML) applications have become crucial across diverse economic sectors. This study presents an outline of the procedure involved in creating and implementing ML models for conceptualizing and evaluating aircraft engines. These models leverage supervised deep-learning algorithms to analyze patterns within an open-source repository containing data on both production and research conventional turbofan engines. The main areas of focus encompass crucial engine parameters like thrust-specific fuel consumption (TSFC), engine weight, engine diameter, and turbomachinery stage counts. While the creation of ML models is fundamental for their utilization, ensuring their seamless deployment holds equal significance. To address this aspect, a conversational AI chatbot that specifically focuses on propulsion has been developed. Leveraging natural language processing (NLP) techniques, this chatbot simplifies the deployment of machine learning (ML) models. The comprehensive workflow encompasses several key stages: gathering and enhancing engine data, training and cross validating the ML models, testing and evaluating their performance, and finally, deploying, monitoring, and updating the ML models. By following this systematic approach, the aim is to streamline the development and deployment process of ML models tailored for aircraft engine assessment.

AI Chatbot↗
DOE OSTI2025

Quantifying Groundwater Response and Uncertainty in Beaver‐Influenced Mountainous Floodplains Using Machine Learning‐Based Model Calibration

Abstract Beavers ( Castor canadensis ) alter river corridor hydrology by creating ponds and inundating floodplains, and thereby improving surface water storage. However, the impact of inundation on groundwater, particularly in mountainous alluvial floodplains with permeable gravel/cobble layers overlain by a soil layer, remains uncertain. Numerical modeling across various floodplain structures considers topographic and sediment complexity and multidirectional flow, linking inundation to groundwater response. This study develops a model‐data integration workflow to address uncertainty in groundwater response to beaver‐induced inundations in a mountainous alluvial floodplain in the Upper Colorado River Basin. Uncertain factors include seasonal hydrologic dynamics, hydraulic conductivities, floodplain structures, and meteorological forcings. We employed an ensemble of groundwater models, based on geophysical and hydrologic data, with machine learning‐based calibration using a neural density estimator. This allowed us to quantify the vertical flux from the soil layer to the permeable gravel bed, the down‐valley underflow within the gravel bed, and their ratios. Results show a significant increase in the vertical flux relative to down‐valley underflow, from 2 during dry pond periods to 20 during wet periods, serving as an analogy for conditions without and with beaver ponds. The study highlights the influence of floodplain structure on groundwater storage, water balance, and water quality impacted by beaver ponds. A thick gravel bed layer, with a large down‐valley underflow, minimizes the effect of beaver‐induced inundation on water quality. We emphasize the need for field‐scale measurements of floodplain structure and improved characterization of evapotranspiration changes to reduce uncertainty in groundwater response. Plain Language Summary Beavers change the flow of water in river corridors by creating ponds, expanding wetlands, and flooding floodplains. This increases surface water area, promotes plant growth, and enhances biodiversity. However, the impact of this flooding on groundwater flow is not well understood, especially in mountainous areas with gravel layers where water moves easily beneath soil. In this study, we used numerical modeling to investigate how beaver ponds influence groundwater in a mountainous floodplain of the Upper Colorado River Basin. We adapted a machine learning method to validate our numerical models using multiple field data sets. Our findings show that beaver ponds significantly increase vertical water flow from the soil to the gravel during wet periods, compared to when the ponds are fully drained. The study also highlights the importance of floodplain structure in controlling both water flow in gravel layers along the river direction and vertical flow from the soil to the gravel with the presence of beavers. To reduce uncertainty in groundwater response, we emphasize the need for more field‐scale measurements of floodplain structure, hydraulic properties, and evapotranspiration changes. Key Points Floodplain structures and hydraulic conductivities are important for groundwater response with beaver ponds in mountainous floodplains Large down‐valley underflow in permeability‐stratified floodplains reduces beaver‐induced impacts on groundwater storage and water quality Machine learning‐based model calibration methods are effective for estimating posterior distributions of groundwater model parameters

Wang, Lijing↗
DOE OSTI2026

Generation of random geological models using multi-randomization for machine learning

Generating high-fidelity geological models is essential for advancing machine learning (ML) methods in automated seismic interpretation. For instance, seismic images paired with corresponding fault labels are foundational for ML-based fault detection from seismic migration sections. While several open-access datasets of random geological models exist, open-source tools specifically designed to produce large volumes of such models for ML applications remain scarce. To address this gap, we present RGM (Random Geological Model), an open-source software package for efficiently generating 2D and 3D synthetic geological models tailored for ML workflows. RGM supports the creation of diverse model components, including medium property distributions (P-/S-wave velocities and density), seismic reflectivity images (i.e., synthetic migration sections), relative geological time, and discrete fault attributes such as probability, dip, strike, rake, and displacement. It also accommodates the creation of complex geological features such as salt bodies and unconformities. The model generation algorithm employs a multi-randomization strategy, yielding an effectively infinite-dimensional model space that encompasses a wide range of geological scenarios and associated seismic features. Furthermore, RGM incorporates a method to generate synthetic elastic migration images using analytical elastic reflection coefficients combined with frequency-dependent scaling. This functionality enables the creation of training datasets for ML models that leverage elastic seismic images. RGM is implemented in modern object-oriented Fortran, allowing users to flexibly control statistical parameters governing model variability. We demonstrate the capability, performance, and geological realism of the package through comprehensive 2D and 3D examples.

58 GEOSCIENCES↗