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DOE OSTI2023

Million-scale data integrated deep neural network for phonon properties of heuslers spanning the periodic table

Existing machine learning potentials for predicting phonon properties of crystals are typically limited on a material-to-material basis, primarily due to the exponential scaling of model complexity with the number of atomic species. We address this bottleneck with the developed Elemental Spatial Density Neural Network Force Field, namely Elemental-SDNNFF. The effectiveness and precision of our Elemental-SDNNFF approach are demonstrated on 11,866 full, half, and quaternary Heusler structures spanning 55 elements in the periodic table by prediction of complete phonon properties. Self-improvement schemes including active learning and data augmentation techniques provide an abundant 9.4 million atomic data for training. Deep insight into predicted ultralow lattice thermal conductivity (<1 Wm –1 K –1 ) of 774 Heusler structures is gained by p–d orbital hybridization analysis. Additionally, a class of two-band charge-2 Weyl points, referred to as “double Weyl points”, are found in 68% and 87% of 1662 half and 1550 quaternary Heuslers, respectively.

36 MATERIALS SCIENCE↗

DOE OSTI2021

The Illumination of Thunderclouds by Lightning: 4. Volumetric Thunderstorm Imagery

Optical instruments such as the Geostationary Lightning Mapper (GLM) detect lightning based on transient changes in cloud illumination. The horizontal location of lightning is determined from the coordinates of the pixels on the imaging array illuminated during the flash. However, the vertical position of the lightning pulses (approximated by GLM “groups”) below the cloud top cannot be routinely measured from a single space-based instrument. In our prior work, we have developed a machine learning algorithm that can infer optical source altitude for a given pulse based on how the optical energy is distributed across the group footprint and the local Advanced Baseline Imager Cloud-Top Height (CTH). In this fourth part of our thundercloud illumination study, we leverage these source altitudes to generate volumetric GLM imagery of a Colombia thunderstorm. We find that 3D versions of the current GLM meteorological imagery products (that describe thunderstorm kinematics) and thundercloud imagery products (that depict how the flashes appear from space) provide additional insights into lightning activity in the thunderstorm that are lost in the vertical integration used to generate the current 2D GLM gridded products. This new volumetric imaging capability provides a more comprehensive picture of where lightning occurs in the storm, how its physical characteristics vary across three-dimensional space, and how its optical emissions interact with surrounding the cloud medium.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRSDate not supplied

An Automated Approach to Labelling Datasets in Earth Science Publications

NASA Data Active Archive Centers, orDAACs, ingest, store, and distribute dataacquired from satellites, ground systems as well asreanalysis models. Many authors use this datain their research. However, most of the datasets usedin Earth Science Publications are not citedcorrectly or not cited at all. Thus, there is no directlink between the datasets used and thescientific publications which reference them. Thisleads to issues with reproducibility of theresults, attribution of the research results, anddiscovery of new datasets. This project began byexploring various methods of automatically labellingGoddard Earth Sciences Data andInformation Services Center (GES DISC) datasets usingSupervised Machine Learning and EarthData Search Common Metadata Repository (CMR) queries.The ultimate goal was to create alibrary of citations that utilized automated citationlabeling to directly link the researchpublications to the data they use. Supervised MachineLearning approaches struggled due to thelimited amount of labelled training data to learnfrom. Increasing the volume of training data isdifficult as it requires subject matter experts todevote time to manually reviewing journalarticles and determining the datasets used. The CMRqueries were inconsistent because theunderlying metadata is continuously being updated.Thus, it is hard to generalize theeffectiveness of the CMR results as they are dependenton the internal state of CMR. Theseapproaches helped inform the decision to transitionthe project into using a Knowledge Graph.Another key aspect of this project focused on theautomated extraction of features (platform,instrument, variables, etc) and explicit citationsfrom within Earth Science Publications. Theseautomated extractions were used to classify researchpapers based on their platform/instrumentcouples. This information was input into the CitationManagement System for GES DISC. Theseplatform/instrument couples also provide an additionalfacet that can be searched on the GESDISC website.

Edward Jahoda↗

DOE OSTI2021

An Observationally Trained Markov Model for MJO Propagation

A Markovian stochastic model is developed for studying the propagation of the Madden-Julian Oscillation (MJO). This model represents the daily changes in real time multivariate MJO (RMM) indices as random functions of their current state and background conditions. The probability distribution function of the RMM changes is obtained using a machine learning algorithm trained to maximize MJO forecast skills using observed daily indices of RMM and different modes of variability. Skillful forecasts are obtained for lead times between 8 and 27 days. Large ensemble simulations by the stochastic model show that with monsoonal changes in the background state, MJO propagation across the Maritime Continent (MC) is most likely to be disrupted in boreal spring and summer when MJO events propagate from favorable conditions over the Indian Ocean to unfavorable ones over the MC, and predictability is higher during spring and summer when MJO activity is away from the MC region.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Galaxy Cruise: Deep Insights into Interacting Galaxies in the Local Universe

Abstract We present the first results from GALAXY CRUISE, a community (or citizen) science project based on data from the Hyper Suprime-Cam Subaru Strategic Program (HSC-SSP). The current paradigm of galaxy evolution suggests that galaxies grow hierarchically via mergers, but our observational understanding of the role of mergers is still limited. The data from HSC-SSP are ideally suited to improve our understanding with improved identifications of interacting galaxies thanks to the superb depth and image quality of HSC-SSP. We launched a community science project, GALAXY CRUISE, in 2019 and have collected over two million independent classifications of 20686 galaxies at z < 0.2. We first characterize the accuracy of the participants’ classifications and demonstrate that it surpasses previous studies based on shallower imaging data. We then investigate various aspects of interacting galaxies in detail. We show that there is a clear sign of enhanced activities of super-massive black holes and star formation in interacting galaxies compared to those in isolated galaxies. The enhancement seems particularly strong for galaxies undergoing violent mergers. We also show that the mass growth rate inferred from our results is roughly consistent with the observed evolution of the stellar mass function. The second season of GALAXY CRUISE is currently underway and we conclude with future prospects. We make the morphological classification catalog used in this paper publicly available at the GALAXY CRUISE website, which will be particularly useful for machine-learning applications.

Tanaka, Masayuki↗

NASA NTRS2020

Unsupervised Anomaly Detection in High-Dimensional Flight Data Using Convolutional Variational Auto-Encoder

The modern National Airspace System (NAS) is an extremely safe system and the aviation industry has experienced a steady decrease in fatalities over the years. This can be attributed to both improved flight critical systems with redundant hardware and software protections, as well as an increased focus on active monitoring and response to real time and historically identified vulnerabilities by implementing more resilient procedures and protocols. The main approach for identifying vulnerabilities in operations leverages domain expertise using knowledge about how the system should behave within the expected tolerances to known safety margins. This approach works well when the system has a well-defined operating condition. However, the operations in the NAS can be highly complex with various nuances that render it difficult to clearly pre-define all known safety vulnerabilities. With the advancement of data science and machine learning techniques, the potential to automatically identify emerging vulnerabilities in the observed operations has become more practical in recent years. The state-of-the-art anomaly detection approaches in aerospace data usually rely on supervised or semi-supervised learning. However, in many real-world problems such as flight safety, creating labels for the data requires huge amount of effort and is largely impractical. To address this challenge, we developed a Convolutional Variational Auto-Encoder (CVAE), which is an unsupervised learning approach for anomaly detection in high-dimensional heterogeneous time-series data. We validate performance of CVAE compared to the state-of-the-art supervised learning approach as well as unsupervised clustering-based approach using KMeans++ and kernel-based approach using One-Class Support Vector Machine (OC-SVM) on Yahoo!'s benchmark time series anomaly detection data. Finally, we showcase performance of CVAE on a case study of identifying anomalies in the first 60 seconds of commercial flights' take-offs using Flight Operational Quality Assurance (FOQA) data.

Memarzadeh, Milad↗

NASA NTRSDate not supplied

Unsupervised Anomaly Detection in High-Dimensional Flight Data Using Convolutional Variational Auto-Encoder

The modern National Airspace System (NAS) is an extremely safe system. The industry has experienced a steady decrease in fatalities over the years. This can be contributed to both improved flight critical systems with redundant hardware and software protections as well as an increased focus on active monitoring and response to real time and historically identified vulnerabilities by implementing more resilient procedures and protocols. The main practice for identifying vulnerabilities in operations leverages domain expertise using knowledge about how the system should behave with the expected tolerances to known safety margins. This approach works well when the system has a well-defined operating condition. However, the operations in the NAS can be highly complex with various nuances that render it difficult to clearly pre-define all known safety vulnerabilities. With the advancement of data science and machine learning techniques, the potential to automatically identify emerging vulnerabilities in the observed operations has become more practical in recent years. The state-of-the-art anomaly detection approaches in aerospace data usually rely on supervised or semi-supervised learning. However, in many real-world problems such as flight safety creating labels for the data requires huge amount of efforts and is largely expensive. As a result, in this article, we develop a Convolutional Variational Auto-Encoder (CVAE), an unsupervised learning approach for anomaly detection in high-dimensional heterogeneous time-series data. We validate performance of CVAE compared to the state-of-the-art supervised learning approach (as an upper bound) as well as an supervised clustering based on K-Means (as a lower bound) on Yahoo!'s benchmark time series anomaly detection data. Finally, we showcase performance of CVAE on a case study of identifying anomalies in the first 60 seconds of commercial flights' take-offs using Flight Operational Quality Assurance (FOQA) data.

Milad Memarzadeh↗

DOE OSTI2022

Exploring Structure-Sensitive Relations for Small Species Adsorption Using Machine Learning

Accurate prediction of adsorption energies on heterogeneous catalyst surfaces is crucial to predicting reactivity and screening materials. Adsorption linear scaling relations have been developed extensively but often lack accuracy and apply to one adsorbate and a single binding site type at a time. These facts undermine their ability to predict structure sensitivity and optimal catalyst structure. Using machine learning on nearly 300 density functional theory calculations, we demonstrate that generalized coordination number scaling relations hold well for oxygen- and high-valency carbon-binding species but fail for others. Here we reveal that the valency and the electronic coupling of a species with the surface, along with the site type and its coordination environment, are critical for small species adsorption. The model simultaneously predicts the adsorption energy and preferred site and significantly outperforms linear scalings in accuracy. It can expose the structure sensitivity of chemical reactions and enable enhanced catalyst activity via engineering particle shape and facet defects. The generality of our methodology is validated by training the model with transition metal data and transferring it to predict adsorption energies on single-atom alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2015

NASA Software Cost Estimation Model: An Analogy Based Estimation Model

The cost estimation of software development activities is increasingly critical for large scale integrated projects such as those at DOD and NASA especially as the software systems become larger and more complex. As an example MSL (Mars Scientific Laboratory) developed at the Jet Propulsion Laboratory launched with over 2 million lines of code making it the largest robotic spacecraft ever flown (Based on the size of the software). Software development activities are also notorious for their cost growth, with NASA flight software averaging over 50% cost growth. All across the agency, estimators and analysts are increasingly being tasked to develop reliable cost estimates in support of program planning and execution. While there has been extensive work on improving parametric methods there is very little focus on the use of models based on analogy and clustering algorithms. In this paper we summarize our findings on effort/cost model estimation and model development based on ten years of software effort estimation research using data mining and machine learning methods to develop estimation models based on analogy and clustering. The NASA Software Cost Model performance is evaluated by comparing it to COCOMO II, linear regression, and K- nearest neighbor prediction model performance on the same data set.

Hihn, Jairus↗

NASA NTRS2021

The Large Footprint of Small-scale Artisanal Gold Mining in Ghana

Gold mining has played a significant role in Ghana's economy for centuries. Regulation of this industry has varied over time and while industrial mining is prevalent in the country, the expansion of artisanal mining, or Galamsey has escalated in recent years. Many of these artisanal mines are not only harmful to human health due to the use of Mercury (Hg) in the amalgamation process, but also leave a significant footprint on terrestrial ecosystems, degrading and destroying forested ecosystems in the region. In this study, the Landsat image archive available through Google Earth Engine was used to quantify the total footprint of vegetation loss due to artisanal goldmines in Ghana from 2005 to 2019 and understand how conversion of forested regions to mining has changed over a decadal period from 2007 to 2017. A combination of machine learning and change detection algorithms were used to calculate different land cover conversions and the timing of conversion annually. Within the study area of southwestern Ghana, our results indicate that approximately 47,000 ha (⨦2218 ha) of vegetation were converted to mining at an average rate of ~2600 ha yr−1. The results indicate that a high percentage(~50%) of this mining occurred between 2014 and 2017. Around 700 ha of this mining occurred within protected areas as mapped by the World Database of Protected Areas. In addition to deforestation, increased artisanal mining activity in recent years has the potential to affect human health, access to drinking water resources and food security. This work expands upon limited research into the spatial footprint of Galamseyin Ghana, complements mapping efforts by local geographers, and will support efforts by the government of Ghana to monitor deforestation caused by artisanal mining.

Abigail Barenblitt↗

DOE OSTI2022

BFSVBF (BatFinder Smart Video BioFilter) [SWR-22-87] and Multi-class BatFinder Smart Video BioFilter Keras

Bats are notoriously difficult to study, therefore, identifying specific behavioral trends and the precise environmental conditions at the time of collision requires a monitoring solution that can reliably collect relevant data. To date, thermal infrared video surveillance has been extensively applied to study bats and has proven to be a powerful yet cumbersome tool. Current analytical approaches are time consuming because data processing data has not been fully automated. In the past, steps have been taken to record avian and bat activity in conjunction with complicated image processing techniques that separate species from other moving objects within the field of view (i.e. clouds and portions of the wind turbine). Once the videos are collected, the post-processing does not allow real time monitoring and identification, leading to a delay in both studying the behavior of these species and determining the effectiveness of any impact reduction strategy being studied. Moreover, object identification capability is lacking, thus limiting the usefulness of video data. To resolve these issues, we are using open source computer vision and machine learning techniques allowing for automatic detection of objects in real-time with the ability to correlate these objects with environmental variables and recording the flight paths of each object. The code has gone through five rounds of development with images used to train the models. This advancement allows for automated real-time data collection, identification, and tracking, thereby eliminating the need for long and tedious post-analysis processing of the videos. We will discuss the two open source and publicly available machine learning models developed within this scope of this work: 1) a binary model with a 97.5% accuracy in identifying the difference between an object and an empty scene, including wind turbine and clouds; and 2) a multiple classification model with the capability of identifying the type of object detected: bats (90% accuracy), birds (83% accuracy), insects (69% accuracy) and non-biological (99% accuracy).

Yarbrough, John↗

DOE OSTI2024

Machine learning materials properties with accurate predictions, uncertainty estimates, domain guidance, and persistent online accessibility

One compelling vision of the future of materials discovery and design involves the use of machine learning (ML) models to predict materials properties and then rapidly find materials tailored for specific applications. However, realizing this vision requires both providing detailed uncertainty quantification (model prediction errors and domain of applicability) and making models readily usable. At present, it is common practice in the community to assess ML model performance only in terms of prediction accuracy (e.g. mean absolute error), while neglecting detailed uncertainty quantification and robust model accessibility and usability. Here, we demonstrate a practical method for realizing both uncertainty and accessibility features with a large set of models. We develop random forest ML models for 33 materials properties spanning an array of data sources (computational and experimental) and property types (electrical, mechanical, thermodynamic, etc). All models have calibrated ensemble error bars to quantify prediction uncertainty and domain of applicability guidance enabled by kernel-density-estimate-based feature distance measures. All data and models are publicly hosted on the Garden-AI infrastructure, which provides an easy-to-use, persistent interface for model dissemination that permits models to be invoked with only a few lines of Python code. We demonstrate the power of this approach by using our models to conduct a fully ML-based materials discovery exercise to search for new stable, highly active perovskite oxide catalyst materials.

domain of applicability↗

DOE OSTI2022

3DBFSVBF (3D BatFinder Smart Video BioFilter and Multi-class BatFinder Smart Video BioFilter) [SWR-22-88]

Bats are notoriously difficult to study, therefore, identifying specific behavioral trends and the precise environmental conditions at the time of collision requires a monitoring solution that can reliably collect relevant data. To date, thermal infrared video surveillance has been extensively applied to study bats and has proven to be a powerful yet cumbersome tool. Current analytical approaches are time consuming because data processing data has not been fully automated. In the past, steps have been taken to record avian and bat activity in conjunction with complicated image processing techniques that separate species from other moving objects within the field of view (i.e. clouds and portions of the wind turbine). Once the videos are collected, the post-processing does not allow real time monitoring and identification, leading to a delay in both studying the behavior of these species and determining the effectiveness of any impact reduction strategy being studied. Moreover, object identification capability is lacking, thus limiting the usefulness of video data. To resolve these issues, we are using open source 3D computer vision and machine learning techniques allowing for automatic detection of objects in real-time with the ability to correlate these objects with environmental variables and recording the flight paths of each object. The machine learning has been trained on 3D data and allows for automated real-time data collection, identification and tracking, thereby eliminating the need for long and tedious post-analysis processing of the videos. This machine learning model is an added feature to the previous BatFinder Smart Video BioFilter and increases the accuracy of that systems classification by increasing the accuracy of identifying bats (90% accuracy) and insects (69% accuracy) to a 97% accuracy. There are two object classifier machine learning models, Binary and multi-classification. Binary object classifier labeled BatFinder_Smart_Video_BioFilter.h5 distinguishes between biological objects and non-biological objects. The main goal of this object classifier is to ignore the turbine blades while detecting biological object flying withing the rotor swept area of the turbine. Non-biological objects have a probability of 0 and biological objects have a probability of 1. Multi-classifier labeled Multiclass_BatFinder_Smart_Video_BioFilter.h5 distinguishes between bats, birds, insects and non-biological.

Yarbrough, John↗

DOE OSTI2022

Predicting and Controlling Corrosion (Abbreviated Final Report)

Corrosion accumulates significant replacement costs in the transportation, utility, manufacturing, and infrastructure sectors. It also underpins several of LLNL’s core missions in stockpile stewardship, defense, and energy security. Whereas most corrosion and aging models are empirically parameterized to describe well-defined conditions late in the reaction, the factors that determine the early stages of corrosion—during which mitigation could be most impactful— are poorly understood. This project addressed the critical need for new approaches to predict the kinetics of corrosion initiation based on firm physical and chemical understanding. The activities encompassed degradation of relevant metals in both hydrogen-rich and environmental corrosion scenarios. The team integrated state-of-the-art multiscale simulation, in situ characterization, and data science within three technical thrusts: hydriding of Ti alloys; aqueous corrosion of Al and Ni-Cr alloys; and degradation of additively manufactured 316L stainless steel. In each case, novel capabilities were developed to identify and track the impacts of key atomistic, compositional, and microstructural features on the metal systems. For hydriding, protocols were developed to tightly integrate multiscale models, advanced multimodal characterization, and machine learning to determine how hydrogen interacts with native passivating surface oxides and nucleates new undesired phases, shedding new light on the critical role of grain boundaries, interfaces, and atomically disordered regions. For aqueous corrosion, the project demonstrated methods to predict dissolution rates of metal surfaces in corrosive solutions, to measure and understand microstructural and grain orientation effects on corrosion susceptibility, and to investigate competing growth and dissolution kinetics of surface oxides. For additively manufactured metals, analysis using state-of-the-art microscopy techniques revealed the role of specific heterogeneities invoked during laser processing, including cellular structure, dislocations, and precipitates, on corrosion susceptibility. In addition to new capabilities and understanding, the project provided an avenue for workforce development, as well as key partnerships with stakeholders in corrosion science.

08 HYDROGEN↗

NASA NTRS1985

KARL: A Knowledge-Assisted Retrieval Language

Data classification and storage are tasks typically performed by application specialists. In contrast, information users are primarily non-computer specialists who use information in their decision-making and other activities. Interaction efficiency between such users and the computer is often reduced by machine requirements and resulting user reluctance to use the system. This thesis examines the problems associated with information retrieval for non-computer specialist users, and proposes a method for communicating in restricted English that uses knowledge of the entities involved, relationships between entities, and basic English language syntax and semantics to translate the user requests into formal queries. The proposed method includes an intelligent dictionary, syntax and semantic verifiers, and a formal query generator. In addition, the proposed system has a learning capability that can improve portability and performance. With the increasing demand for efficient human-machine communication, the significance of this thesis becomes apparent. As human resources become more valuable, software systems that will assist in improving the human-machine interface will be needed and research addressing new solutions will be of utmost importance. This thesis presents an initial design and implementation as a foundation for further research and development into the emerging field of natural language database query systems.

Dominick, Wayne D.↗

NASA NTRS2013

Formal Validation of Fault Management Design Solutions

The work presented in this paper describes an approach used to develop SysML modeling patterns to express the behavior of fault protection, test the model's logic by performing fault injection simulations, and verify the fault protection system's logical design via model checking. A representative example, using a subset of the fault protection design for the Soil Moisture Active-Passive (SMAP) system, was modeled with SysML State Machines and JavaScript as Action Language. The SysML model captures interactions between relevant system components and system behavior abstractions (mode managers, error monitors, fault protection engine, and devices/switches). Development of a method to implement verifiable and lightweight executable fault protection models enables future missions to have access to larger fault test domains and verifiable design patterns. A tool-chain to transform the SysML model to jpf-Statechart compliant Java code and then verify the generated code via model checking was established. Conclusions and lessons learned from this work are also described, as well as potential avenues for further research and development.

Statechart↗

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↗

DOE OSTI2024

Data Generation for Machine Learning Interatomic Potentials and Beyond

The field of data-driven chemistry is undergoing an evolution, driven by innovations in machine learning models for predicting molecular properties and behavior. Recent strides in ML-based interatomic potentials have paved the way for accurate modeling of diverse chemical and structural properties at the atomic level. The key determinant defining MLIP reliability remains the quality of the training data. A paramount challenge lies in constructing training sets that capture specific domains in the vast chemical and structural space. This Review navigates the intricate landscape of essential components and integrity of training data that ensure the extensibility and transferability of the resulting models. We delve into the details of active learning, discussing its various facets and implementations. We outline different types of uncertainty quantification applied to atomistic data acquisition and the correlations between estimated uncertainty and true error. The role of atomistic data samplers in generating diverse and informative structures is highlighted. Furthermore, we discuss data acquisition via modified and surrogate potential energy surfaces as an innovative approach to diversify training data. The Review also provides a list of publicly available data sets that cover essential domains of chemical space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗