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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Global 3D Data Visualization and Analysis Platform with Advanced Machine Learning Capabilities in Support of Lunar Exploration

Introduction: The science goals for NASA’s Artemis program include: a) Understanding the character and origin of lunar polar volatiles, b) Conducting experimental science in the lunar environment and c) Investigating and mitigating exploration risks. The permanently shadowed regions (PSRs) on the Lunar south pole are expected to host large quantities of water-ice and volatiles that are important for sustainable Lunar exploration. There are several missions such as onboard Korea Pathfinder Lunar Orbiter (KPLO: Korean name Danuri) with onboard ShadowCam camera, Astrobotic Peregrine Mission One [4], and other efforts underway to obtain high resolution topographic, minerals, volatiles and other information on the moon. We envision a need in immediate future for platforms to integrate these data sets, provide rendering and visualization capabilities in the context of a 3D Lunar globe for easier information access and analysis. NASA's Celestial Mapping System (CMS) is developed to address the need for 3D tools for planetary science investigations, mission planning, in-situ operations, in a 3D-first design constructed around a unified view of a planetary globe. At present CMS provides many critical functionalities that include: 1) equipment planning and optimized placement on Lunar surface 2) line-of-sight (LOS) analysis 3) powerful measurement tools based on 3D terrain with realistic 3D models to represent rovers, astronauts and equipment 4) visualization of derived mapping products (e.g. resource maps), and 5) a data engine for hosting new observations that are not available in other contemporary lunar data tools. Planetary Data Ingestion: CMS can consume and analyze data from locally hosted and external third party sources. It is compatible with Open Geospatial Consortium (OGC) data and file standards and currently integrates datasets from the Astrogeology Science Center of USGS. This includes global and local data acquired from NASA (LRO, Clementine, Lunar Orbiter) and JAXA (SELENE/Kaguya), with capability of integrating more datasets. In addition, users can specify other WMS-hosted data endpoints, which CMS can then query and stream data from automatically. To set-up an automated process for ingestion and accurate rendering, visualization and analysis of external 3rd party planetary datasets within CMS, we initiated the process of ingesting unique dataset of super-enhanced images of the permanently shadowed regions (PSRs) at the lunar poles which were produced by the Hyper-effective nOise Removal U-net Software (HORUS) tool. This tool was developed to enhance the extremely low-light images of the interior of PSRs and provide the ability to see within these regions at and discern surface features (i.e. boulders and craters) down to 3 meters in size. We focused on the Nobile region on the Lunar south pole, selected site for VIPER mission and stitched several images to create a high-resolution map within one of the PSR of Nobile crater. Figure 1 shows the dark PSR zone form the original NAC layer of LRO as the base layer (left image) and the illuminated areas within that crater (center) which was created by ingesting and merging several of HORUS generated images. At present we employ a semi-automated process to ensure spatial accuracy and merger of several overlapping zones. However, we are in the process of completely automating this process by employing AI based techniques that would rank, sort, and stack the images based on their information density. The georectification of the images would employ selected features. Analysis on Ingested Planetary Datasets: Once an external planetary data-set is successfully ingested, georectified and merged seamlessly as a data-layer; CMS’ numerous analysis tools can be used on this data. A Line of Sight (LOS) tool has been developed for CMS which analyzes terrain profiles and obstructions to determine visibility for remote observers. Figure 1 (right image) shows the viewshed analysis on the same PSR in the Nobile region. The yellow pin shows the observer location outside the PSR. The yellow area shows the visible part of PSR. The obstructed area with no visibility for the observer is shown in red. The Measurements tool allows the user to take area and distance measurements of features on the terrain using various shapes. Measurement type can be specified in a number of ways: Line, Path, Polygon, Circle, Ellipse, Square, Rectangle or Freehand. Once the shape is specified, elevation information can then be extracted along each of these shapes. Figure 2 (left) shows the measurements performed on a crater n illuminated PSR in Nobile region. The equipment placement tool allows the user to place a 3D equipment model at a desired location and analyze its coverage area. The equipment placement tool is coupled with LOS to determine the coverage. Figure 2 (right) shows an equipment placed on the Lunar terrain and it’s coverage area. The red rays are blocked sight lines and the green rays are non-obstructed sight lines with the cyan lines showing the point of intersection with the terrain. More details are provided in the video demonstrations in Reference 5. Overcoming Polar Distortions: 3D geospatial applications exhibit significant distortions in polar imagery due to several reasons: 1) distortions in the source imagery, 2) incompatible tessellation algorithms at the poles, and 3) map projections. We are leveraging new tessellation algorithms and reprojecting data using projections that are better suited for Lunar poles. The goal is to seamlessly switch to polar projections while maintaining 3D view and navigation.

Maps↗
DOE OSTI2021

Domain knowledge-informed, process-mapping AI graph for designing Fe-based alloys

<span style="font-family: Calibri, sans-serif; font-size: 12pt;">Continuous improvement in efficiency of a power plant relies on designing materials for use at increasingly higher temperature and/or pressure, for 100,000s hours of operation. Due to complexity, non-linearity and high-dimensionality of the problem, traditional Machine Learning (ML) approaches require unreasonably large datasets for the data-driven model development. Science-based material and process engineering complements hard data with, sometimes soft and intuitive, empirical domain knowledge. Artificial Intelligence (AI) was used in this study to incorporate such knowledge into computational graph architecture (process-mimicking artificial neuron design, causal layer and graph structures, ensemble modeling of latent states) and learning procedures (variable transformation, fuzzy physics pre-training and freezing of deep layers, virtual microstructure representation, and adversarial multi-objective optimization). The first alloys design pathways suggested by the AI tool (pyroMind) passed a preliminary engineering review on soundness and transparency.</span>

Romanov, Vyacheslav↗
DOE OSTI2021

Machine learning to discover mineral trapping signatures due to CO 2 injection

Mineral trapping is pursued as a geological CO 2 sequestration (GCS) mechanism because it permanently stores CO 2 in solid phases or minerals. However, CO 2 mineral-trapping mechanisms are poorly understood due to (1) lack of sufficient field and laboratory data characterizing these complex processes, and (2) challenges to develop site-specific reactive-transport models coupling fluid flow and geochemical reactions occurring at various temporal (from milliseconds to years) and spatial (from pore (millimeters) to field (kilometers)) scales. Reactive transport with additional complexities such as heterogeneity can make the simulation outputs even more difficult to interpret because of complex nonlinearity and multi-scale interdependencies. Furthermore, the values of model outputs such as concentrations can vary by several orders of magnitude, making it harder to correlate and characterize the impact of the variables via traditional data interpretation techniques such as exploratory data analyses. Recently, machine learning (ML) has shown promise in feature discovery and in highlighting hidden mechanisms that cannot be obtained by existing data-analytics and statistical methods. In this study, we applied an unsupervised ML approach, non-negative matrix factorization with custom -means clustering (NMF) to the data generated by reactive-transport simulations of GCS. The reactive-transport data consisted of 19 attributes, including four physio-chemical variables (pH, porosity, aqueous CO 2 , and sequestered CO 2 ), six chemical species (K + , Na + , HCO, Ca 2+ , Mg 2+ , Fe 2+ ), and four carbonate minerals (calcite, dolomite, siderite, and ankerite), a feldspar mineral (albite), and four clay minerals (illite, clinochlore, kaolinite, and smectite) over a period of 200 years of simulation time. Furthermore, the simulation data used was for Morrow B sandstone at the Farnsworth hydrocarbon unit in Texas. Data are sampled at two locations within the model domain: (1) at the injection well and (2) 200 m west of the injection well. The injection was performed for a period of 10 years. Using NMF, we estimated the temporal interdependencies among the 19 attributes over a span of 200 years. We found that NMF was able to identify four reaction stages and their dominant attributes; these cannot be directly discerned through traditional visualization (e.g., line plots, Pareto analysis, Glyph-based visualization methods) or exploratory data analysis tools of the simulation data. The four stages were: reactions in the injection phase followed by short-, mid-, and long-term reactions. The NMF analysis also revealed that 10 among the 19 attributes are dominant. These dominant attributes for mineral trapping include calcite, dolomite at injection well, siderite at 200 m away from the injection well, clinochlore, kaolinite, Na + , K + , Ca 2+ , Mg 2+ , pH, and aqeuous CO 2 . Finally, at late times (65–200 years), our results showed that calcite plays a major role in mineral trapping with insignificant contribution from siderite, ankerite, and clay minerals. These findings make the proposed unsupervised ML-model attractive for reactive-transport sensing towards real-time GCS monitoring.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Facilitating Screening of MOFs for Mixed Matrix Membranes Using Machine Learning and the Maxwell Model

Metal organic framework (MOF)-based mixedmatrix membranes (MMMs), which embed MOF particles in polymer matrices, combine the advantages of polymeric and inorganic membranes. Multiple previous studies have used the Maxwell model together with molecular simulations and machine learning (ML) to predict the performance of MOF/polymer MMMs. However, the assumption of rigid MOF frameworks in molecular simulations limited the accuracy of the data used in the predictions, particularly in predicting molecular diffusivities. We developed a novel workflow integrating ML models with consideration of MOF flexibility to predict the permeability and selectivity of 131,722 MMMs for CO 2 /CH 4 , O 2 /N 2 and He/H 2 separations. The full range of achievable MMM performance within the Maxwell model was analyzed, and several promising MOFs were identified using this workflow. This approach offers an efficient tool for screening any polymer and MOF combination in gas separation applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Construction of a Fluid Flowfield from Discrete Point Data using Machine Learning

Many verification and validation procedures in aerospace engineering involve the comparison of computational fluid dynamics (CFD) data to experimental results from sources like wind tunnel tests. However, an incongruity exists between the data available from these sources: flow visualization is available by default in computational data, whereas in most experimental setups the available data is far more discrete and far more limited: integrated forces and moments, discrete pressure and temperature probes, etc. When differences exist between quantities of interest like lift and drag coefficients, the lack of full-field flow data from the experiments complicates most attempts to reconcile why the different data sources disagree. To this end, a shallow neural network, constrained by certain fluid flow properties, was trained to approximate flow field snapshots given only discrete data like that available in a wind tunnel test. The constructed snapshots, even for complex incompressible fluid flows, were found to agree at the large scales with the true flow fields. With this tool, researchers can more readily and easily understand why quantities of interest differ between their experimental and computational datasets. This in turn improves the resulting data's uncertainty measures.

Yury Lebedev↗
NASA NTRSDate not supplied

Construction of a Fluid Flowfield from Discrete Point Data using Machine Learning

Many verification and validation procedures in aerospace engineering involve the comparison of computational fluid dynamics (CFD) data to experimental results from sources like wind tunnel tests. However, an incongruity exists between the data available from these sources: flow visualization is available by default in computational data, whereas in most experimental setups the available data is far more discrete and far more limited: integrated forces and moments, discrete pressure and temperature probes, etc. When differences exist between quantities of interest like lift and drag coefficients, the lack of full-field flow data from the experiments complicates most attempts to reconcile why the different data sources disagree. To this end, a shallow neural network, constrained by certain fluid flow properties, was trained to approximate flow field snapshots given only discrete data like that available in a wind tunnel test. The constructed snapshots, even for complex incompressible fluid flows, were found to agree at the large scales with the true flow fields. With this tool, researchers can more readily and easily understand why quantities of interest differ between their experimental and computational datasets. This in turn improves the resulting data's uncertainty measures.

Yury Lebedev↗
NASA NTRSDate not supplied

Global 3D Data Visualization and Analysis Platform With Advanced Machine Learning Capabilities in Support of Lunar Exploration

Introduction: The science goals for NASA’s Artemis program include: a) Understanding the character and origin of lunar polar volatiles, b) Conducting experimental science in the lunar environment and c) Investigating and mitigating exploration risks [1]. The permanently shadowed regions (PSRs) on the Lunar south pole are expected to host large quantities of water-ice and volatiles that are important for sustainable Lunar exploration [2]. There are several missions such as onboard Korea Pathfinder Lunar Orbiter (KPLO: Korean name Danuri) with onboard ShadowCam camera [3], Astrobotic Peregrine Mission One [4], and other efforts underway to obtain high resolution topographic, minerals, volatiles and other information on the moon. We envision a need in immediate future for platforms to integrate these data sets, provide rendering and visualization capabilities in the context of a 3D Lunar globe for easier information access and analysis. NASA's Celestial Mapping System (CMS) [5] is developed to address the need for 3D tools for planetary science investigations, mission planning, in-situ operations, in a 3D-first design constructed around a unified view of a planetary globe. At present CMS provides many critical functionalities that include: 1) equipment planning and optimized placement on Lunar surface 2) line-of-sight (LOS) analysis 3) powerful measurement tools based on 3D terrain with realistic 3D models to represent rovers, astronauts and equipment 4) visualization of derived mapping products (e.g. resource maps), and 5) a data engine for hosting new observations that are not available in other contemporary lunar data tools [5, 7]. Planetary Data Ingestion: CMS can consume and analyze data from locally hosted and external third party sources. It is compatible with Open Geospatial Consortium (OGC) data and file standards and currently integrates datasets from the Astrogeology Science Center of USGS. This includes global and local data acquired from NASA (LRO, Clementine, Lunar Orbiter) and JAXA (SELENE/Kaguya), with capability of integrating more datasets. In addition, users can specify other WMS-hosted data endpoints, which CMS can then query and stream data from automatically. To set-up an automated process for ingestion and accurate rendering, visualization and analysis of external 3rd party planetary datasets within CMS, we initiated the process of ingesting unique dataset of super-enhanced images of the permanently shadowed regions (PSRs) at the lunar poles which were produced by the Hyper-effective nOise Removal U-net Software (HORUS) tool [8]. This tool was developed to enhance the extremely low-light images of the interior of PSRs and provide the ability to see within these regions at and discern surface features (i.e. boulders and craters) down to 3 meters in size. We focused on the Nobile region on the Lunar south pole, selected site for VIPER mission and stitched several images to create a high-resolution map within one of the PSR of Nobile crater. Figure 1 shows the dark PSR zone form the original NAC layer of LRO as the base layer (left image) and the illuminated areas within that crater (center) which was created by ingesting and merging several of HORUS generated images. At present we employ a semi-automated process to ensure spatial accuracy and merger of several overlapping zones. However, we are in the process of completely automating this process by employing AI based techniques that would rank, sort, and stack the images based on their information density. The georectification of the images would employ selected features. Analysis on Ingested Planetary Datasets: Once an external planetary data-set is successfully ingested, georectified and merged seamlessly as a data-layer; CMS’ numerous analysis tools can be used on this data. A Line of Sight (LOS) tool has been developed for CMS which analyzes terrain profiles and obstructions to determine visibility for remote observers [5,6]. Figure 1 (right image) shows the viewshed analysis on the same PSR in the Nobile region. The yellow pin shows the observer location outside the PSR. The yellow area shows the visible part of PSR. The obstructed area with no visibility for the observer is shown in red. The Measurements tool allows the user to take area and distance measurements of features on the terrain using various shapes. Measurement type can be specified in a number of ways: Line, Path, Polygon, Circle, Ellipse, Square, Rectangle or Freehand. Once the shape is specified, elevation information can then be extracted along each of these shapes. Figure 2 (left) shows the measurements performed on a crater n illuminated PSR in Nobile region. The equipment placement tool allows the user to place a 3D equipment model at a desired location and analyze its coverage area. The equipment placement tool is coupled with LOS to determine the coverage. Figure 2 (right) shows an equipment placed on the Lunar terrain and it’s coverage area. The red rays are blocked sight lines and the green rays are non-obstructed sight lines with the cyan lines showing the point of intersection with the terrain. More details are provided in the video demonstrations in Reference 5. Overcoming Polar Distortions: 3D geospatial applications exhibit significant distortions in polar imagery due to several reasons: 1) distortions in the source imagery, 2) incompatible tessellation algorithms at the poles, and 3) map projections. We are leveraging new tessellation algorithms and reprojecting data using projections that are better suited for Lunar poles. The goal is to seamlessly switch to polar projections while maintaining 3D view and navigation.

Maps↗
DOE OSTI2024

Dispatch Optimization Variable Engine

The Dispatch Optimization Variable Engine (DOVE) is software tool written in python, developed at Idaho National Laboratory (INL) that provides an easily accessible application-programming-interface (API) to performing resource dispatch optimization analysis for integrated energy system (IES) configurations. DOVE is an integral part of the Framework for Optimization of Resources and Economics (FORCE) software suite and is leveraged by codes such as the Holistic Energy Resource Optimization Network (HERON) and the Optimization of Real-Time Capacity Allocation (ORCA). The philosophy behind DOVE is to provide a modular software solution to IES planning and operation by utilizing state-of-the-art algorithms and machine learning. The goal is to accurately capture the dispatching behavior of a complex energy system given varying time-dependent signals for demand and commodity pricing.

McDowell, DylanJ. [Idaho National Laboratory (INL)↗
DOE OSTI2024

Complex multicomponent spectrum analysis with Deep Neural Network

Here, in this paper, we present the use of deep neural networks to estimate physical parameters from complex optical emission spectra of the D β /H β transition. Specifically, we focus on estimating the radio frequency electric field vector of the lower hybrid wave and isotope ratio within the scrape-off-layer plasma of the WEST tokamak. Fitting the spectral data using a traditional non-linear least squares analysis requires many free parameters and is computationally expensive, rendering the data unusable for real-time control. By implementing relatively small neural networks, the physical parameters can be directly extracted from the spectral data with reasonable accuracy in a few milliseconds. The deep neural network prediction can serve as input for a reduced model using least-squares fitting or for real-time control. We show that deep neural networks can be an effective tool for analyzing complex multicomponent spectra, providing a speedup of more than 10 5 times compared to least residual analysis, with an accuracy of 0.5% for the isotope ratio, and 0.09 kV/cm and 0.38 kV/cm for the RF radial and poloidal electric field respectively.

47 OTHER INSTRUMENTATION↗
NASA NTRS2017

Engine Icing Data - An Analytics Approach

Engine icing researchers at the NASA Glenn Research Center use the Escort data acquisition system in the Propulsion Systems Laboratory (PSL) to generate and collect a tremendous amount of data every day. Currently these researchers spend countless hours processing and formatting their data, selecting important variables, and plotting relationships between variables, all by hand, generally analyzing data in a spreadsheet-style program (such as Microsoft Excel). Though spreadsheet-style analysis is familiar and intuitive to many, processing data in spreadsheets is often unreproducible and small mistakes are easily overlooked. Spreadsheet-style analysis is also time inefficient. The same formatting, processing, and plotting procedure has to be repeated for every dataset, which leads to researchers performing the same tedious data munging process over and over instead of making discoveries within their data. This paper documents a data analysis tool written in Python hosted in a Jupyter notebook that vastly simplifies the analysis process. From the file path of any folder containing time series datasets, this tool batch loads every dataset in the folder, processes the datasets in parallel, and ingests them into a widget where users can search for and interactively plot subsets of columns in a number of ways with a click of a button, easily and intuitively comparing their data and discovering interesting dynamics. Furthermore, comparing variables across data sets and integrating video data (while extremely difficult with spreadsheet-style programs) is quite simplified in this tool. This tool has also gathered interest outside the engine icing branch, and will be used by researchers across NASA Glenn Research Center. This project exemplifies the enormous benefit of automating data processing, analysis, and visualization, and will help researchers move from raw data to insight in a much smaller time frame.

Engine Icing↗
NASA NTRSDate not supplied

Development of Digital Twin Technologies for Climate Projections

Climate projections are increasingly needed for adaptation, climate resilience and related decision making. However, existing projections have systematic biases, are limited in scope, and are not readily available for most potential users. While the ideal of an observational data-driven ‘digital twin’ for climate is initially attractive, there is only a very limited set of climate data available with which to train such a tool. Nonetheless, we are confident that there is a role for ‘digital twin technologies’ in removing biases, increasing computational efficiency, expanding scenarios and data accessibility.

digital twins↗
DOE OSTI2024

Unveiling the nanoscale architectures and dynamics of protein assembly with in situ atomic force microscopy

Proteins play a vital role in different biological processes by forming complexes through precise folding with exclusive inter- and intra-molecular interactions. Understanding the structural and regulatory mechanisms underlying protein complex formation provides insights into biophysical processes. Furthermore, the principle of protein assembly gives guidelines for new biomimetic materials with potential applications in medicine, energy, and nanotechnology. Atomic force microscopy (AFM) is a powerful tool for investigating protein assembly and interactions across spatial scales (single molecules to cells) and temporal scales (milliseconds to days). It has significantly contributed to understanding nanoscale architectures, inter- and intra-molecular interactions, and regulatory elements that determine protein structures, assemblies, and functions. This review describes recent advancements in elucidating protein assemblies with in situ AFM. We discuss the structures, diffusions, interactions, and assembly dynamics of proteins captured by conventional and high-speed AFM in near-native environments and recent AFM developments in the multimodal high-resolution imaging, bimodal imaging, live cell imaging, and machine-learning-enhanced data analysis. These approaches show the significance of broadening the horizons of AFM and enable unprecedented explorations of protein assembly for biomaterial design and biomedical research.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Machine learning of 27Al NMR electric field gradient tensors for crystalline structures from DFT

NMR crystallography has emerged as a promising technique for the determination and refinement of atomic coordinates in crystal structures. The crystal structure of compounds containing quadrupolar nuclei, such as 27Al, can be improved by directly comparing solid-state NMR measurements to DFT computations of the electric field gradient (EFG) tensor. The non-negligible computational cost of these first-principles calculations limits the applicability of this method to all but the most well-defined structures. We developed a fast, low-cost machine learning model to predict EFG parameters based on local structural motifs and elemental parameters. We computed 8081 EFG tensors from 1681 27Al crystalline solids using DFT and benchmarked them against 105 experimentally measured 27Al sites. Surprisingly, simple local geometric features dominate the predictive performance of the resulting random-forest model, yielding an R2 value of 0.98 and an RMSE of 0.61 MHz for CQ, the quadrupolar coupling constant. This model accuracy should enable pre-refining future structural assignments before finally validating with first-principles calculations. Such a catalogue of 27Al NMR tensors can serve as a tool for researchers assigning complex NMR spectra influenced by the nuclear electric quadrupole interaction.

Sun, He↗
DOE OSTI2026

Enhancing transfer learning in angle-resolved photoemission spectroscopy (ARPES) with spatially-aware representations via graph convolution

A recent application of machine learning has been to spatially-resolved angle-resolved photoemission spectroscopy (ARPES). Here we advance the state-of-the-art by applying representational learning to transform ARPES data into an embedding space of a pre-trained self-supervised learning model, thus enhancing the pipeline that improves the bandstructure classification and domain assignment/segmentation performance compared to a k-means clustering method. In the current iteration, the real-space information is entered into the domain assignment through the graph convolution method, which improves the transfer learning performance of the original self-supervised model. Lastly, an unsupervised automated tool is developed that incorporates these techniques to enable automatic domain assignment.

ARPES↗
DOE OSTI2024

Self-Supervised Cloud Classification

Abstract Low-level marine clouds play a pivotal role in Earth’s weather and climate through their interactions with radiation, heat and moisture transport, and the hydrological cycle. These interactions depend on a range of dynamical and microphysical processes that result in a broad diversity of cloud types and spatial structures, and a comprehensive understanding of cloud morphology is critical for continued improvement of our atmospheric modeling and prediction capabilities moving forward. Deep learning has recently accelerated our ability to study clouds using satellite remote sensing, and machine learning classifiers have enabled detailed studies of cloud morphology. A major limitation of deep learning approaches to this problem, however, is the large number of hand-labeled samples that are required for training. This work applies a recently developed self-supervised learning scheme to train a deep convolutional neural network (CNN) to map marine cloud imagery to vector embeddings that capture information about mesoscale cloud morphology and can be used for satellite image classification. The model is evaluated against existing cloud classification datasets and several use cases are demonstrated, including training cloud classifiers with very few labeled samples, interrogation of the CNN’s learned internal feature representations, cross-instrument application, and resilience against sensor calibration drift and changing scene brightness. The self-supervised approach learns meaningful internal representations of cloud structures and achieves comparable classification accuracy to supervised deep learning methods without the expense of creating large hand-annotated training datasets. Significance Statement Marine clouds heavily influence Earth’s weather and climate, and improved understanding of marine clouds is required to improve our atmospheric modeling capabilities and physical understanding of the atmosphere. Recently, deep learning has emerged as a powerful research tool that can be used to identify and study specific marine cloud types in the vast number of images collected by Earth-observing satellites. While powerful, these approaches require hand-labeling of training data, which is prohibitively time intensive. This study evaluates a recently developed self-supervised deep learning method that does not require human-labeled training data for processing images of clouds. We show that the trained algorithm performs competitively with algorithms trained on hand-labeled data for image classification tasks. We also discuss potential downstream uses and demonstrate some exciting features of the approach including application to multiple satellite instruments, resilience against changing image brightness, and its learned internal representations of cloud types. The self-supervised technique removes one of the major hurdles for applying deep learning to very large atmospheric datasets.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

A Cellular Automaton Simulation for Predicting Phase Evolution in Solid-State Reactions

New computational tools for solid-state synthesis recipe design are needed in order to accelerate the experimental realization of novel functional materials proposed by high-throughput materials discovery workflows. This work contributes a cellular automaton simulation framework for predicting the time-dependent evolution of intermediate and product phases during solid-state reactions as a function of precursor choice and amount, reaction atmosphere, and heating profile. The simulation captures the effects of reactant particle spatial distribution, particle melting, and reaction atmosphere. Reaction rates based on rudimentary kinetics are estimated using density functional theory data from the Materials Project and machine learning estimators for the melting point and the vibrational entropy component of the Gibbs free energy. The resulting simulation framework allows for the prediction of the likely outcome of a reaction recipe before any experiments are performed. We analyze five experimental solid-state recipes for BaTiO 3 , CaZrN 2 , and YMnO 3 found in the literature to illustrate the performance of the model in capturing reaction selectivity and reaction pathways as a function of temperature and precursor choice. This simulation framework offers an easier way to optimize existing recipes, aid in the identification of intermediates, and design effective recipes for yet unrealized inorganic solids in silico .

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

Davis Computational Spectroscopy Workflow—From Structure to Spectra

Here, we describe an automated workflow that connects a series of atomic simulation tools to investigate the relationship between atomic structure, lattice dynamics, materials properties, and inelastic neutron scattering (INS) spectra. Starting from the atomic simulation environment (ASE) as an interface, we demonstrate the use of a selection of calculators, including density functional theory (DFT) and density functional tight binding (DFTB), to optimize the structures and calculate interatomic force constants. We present the use of our workflow to compute the phonon frequencies and eigenvectors, which are required to accurately simulate the INS spectra in crystalline solids like diamond and graphite as well as molecular solids like rubrene. We have also implemented a machine-learning force field based on Chebyshev polynomials called the Chebyshev interaction model for efficient simulation (ChIMES) to improve the accuracy of the DFTB simulations. We then explore the transferability of our DFTB/ChIMES models by comparing simulations derived from different training sets. We show that DFTB/ChIMES demonstrates ~100× reduction in computational expense while retaining most of the accuracy of DFT as well as yielding high accuracy for different materials outside of our training sets. The DFTB/ChIMES method within the workflow expands the possibilities to use simulations to accurately predict materials properties of increasingly complex structures that would be unfeasible with ab initio methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Invertible Neural Networks for Aerodynamic Design of Wind Turbine Blades

The state-of-the-practice methods for aerodynamic design of wind turbine blads use linearized blade element momentum theory (BEM) to optimize the twist and chord profiles from a pre-selected set of 2D airfoil shapes. In this work, we apply invertible neural network (INN) tools to enable the rapid inverse aerodynamic design of wind turbine blades including component airfoils. The INN is trained on data obtained through the use of robust automated mesh generation and the HAMSTR computational fluid dynamics solver with advanced turbulence and transition models validated for turbine applications. Our design technique is a significant improvement over the state-of-the-practice linearized blade element momentum (BEM) techniques in capturing 3D nonlinear aerodynamic effects that are critical for optimal design of the rotors. This is made possible by developing sparse, invertible neural networks (INNs) for inverse design and optimization that realize a 100x cost reduction compared to adjoint-based computational fluid dynamics (CFD) approaches, while enabling increased robustness of the final design. We demonstrate the INN tool for design of a section of the NREL 5-MW blade. All generated shapes satisfy the desired aerodynamic characteristics, demonstrating the success of the INN approach for inverse design of wind turbine blades.

aerodynamic design↗