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DOE OSTI2024

Structure-aware graph neural network based deep transfer learning framework for enhanced predictive analytics on diverse materials datasets

Abstract Modern data mining methods have demonstrated effectiveness in comprehending and predicting materials properties. An essential component in the process of materials discovery is to know which material(s) will possess desirable properties. For many materials properties, performing experiments and density functional theory computations are costly and time-consuming. Hence, it is challenging to build accurate predictive models for such properties using conventional data mining methods due to the small amount of available data. Here we present a framework for materials property prediction tasks using structure information that leverages graph neural network-based architecture along with deep-transfer-learning techniques to drastically improve the model’s predictive ability on diverse materials (3D/2D, inorganic/organic, computational/experimental) data. We evaluated the proposed framework in cross-property and cross-materials class scenarios using 115 datasets to find that transfer learning models outperform the models trained from scratch in 104 cases, i.e., ≈90%, with additional benefits in performance for extrapolation problems. We believe the proposed framework can be widely useful in accelerating materials discovery in materials science.

Chemistry↗

DOE OSTI2022

Graph identification of proteins in tomograms ( GRIP‐Tomo )

Abstract In this study, we present a method of pattern mining based on network theory that enables the identification of protein structures or complexes from synthetic volume densities, without the knowledge of predefined templates or human biases for refinement. We hypothesized that the topological connectivity of protein structures is invariant, and they are distinctive for the purpose of protein identification from distorted data presented in volume densities. Three‐dimensional densities of a protein or a complex from simulated tomographic volumes were transformed into mathematical graphs as observables. We systematically introduced data distortion or defects such as missing fullness of data, the tumbling effect, and the missing wedge effect into the simulated volumes, and varied the distance cutoffs in pixels to capture the varying connectivity between the density cluster centroids in the presence of defects. A similarity score between the graphs from the simulated volumes and the graphs transformed from the physical protein structures in point data was calculated by comparing their network theory order parameters including node degrees, betweenness centrality, and graph densities. By capturing the essential topological features defining the heterogeneous morphologies of a network, we were able to accurately identify proteins and homo‐multimeric complexes from 10 topologically distinctive samples without realistic noise added. Our approach empowers future developments of tomogram processing by providing pattern mining with interpretability, to enable the classification of single‐domain protein native topologies as well as distinct single‐domain proteins from multimeric complexes within noisy volumes.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2018

Using a Knowledge Graph to Discover Earth Science Information

Knowledge graphs link key entities within a specific domain to other entities via relationships. Researchers are able to mine these relationships from numerous sources to infer new knowledge. Text extraction from peer-reviewed papers and scientific reports are untapped resources that can be leveraged by knowledge graphs to accelerate scientific discovery.

Freitag, Brian↗

DOE OSTI2022

End-to-end optimization for battery materials and molecules by combining graph neural networks and reinforcement learning

The National Renewable Energy Laboratory (NREL), together with the Colorado School of Mines (CSM) and Colorado State University (CSU), has developed a machine learning-enhanced approach to design new battery materials. Currently, such materials are designed in part via numerous expensive high-fidelity computational simulations that predict the performance of a given composition. Even with computational screening tools, the vast landscape of possible molecular or crystal structures exceeds current and future computational capacity. Improving the efficiency by which new materials can be optimized will therefore disrupt the cost, risk, and time required to bring new energy solutions to the marketplace. Predicting the properties of an organic molecule or periodic crystalline material given its structure has grown increasingly common. These approaches leverage large-scale computational and experimental databases and ML approaches such as graph neural networks. The inverse design problem of finding a material that possesses desired properties is substantially more challenging, since enumerating all valid material structures is not feasible. In this project, we leveraged recent success in reinforcement learning to efficiently navigate this high-dimensional search space. Just as algorithms can find the optimal chess moves from nearly limitless options, we train an approach to evolve a simple starting structure into a complex structure that possess the desired properties. Our solution has been demonstrated by applying it to two related design application tasks for short- and long-term energy storage, respectively: (1) the design of solid-state ion conductors and (2) the design of organic redox-active materials. The project has resulted an open-source software library for material design, documented examples of applying the library to both organic and inorganic material optimization, and peer-reviewed publications detailing the data, computational models, and resulting candidate materials.

25 ENERGY STORAGE↗

DOE OSTI2022

End-to-End Optimization for Battery Materials and Molecules by Combining Graph Neural Networks and Reinforcement Learning

The National Renewable Energy Laboratory (NREL), together with the Colorado School of Mines (CSM) and Colorado State University (CSU), has developed a machine learning-enhanced approach to the design of new battery materials. Currently, such materials are designed in part via numerous expensive high-fidelity computational simulations that predict the performance of a given composition. Even with computational screening tools, the vast landscape of possible molecular or crystal structures exceeds current and future computational capacity. Improving the efficiency by which new materials can be optimized will therefore disrupt the cost, risk, and time required to bring new energy solutions to the marketplace. Predicting the properties of an organic molecule or periodic crystalline material given its structure has grown increasingly common. These approaches leverage large-scale computational and experimental databases and ML approaches such as graph neural networks. The inverse design problem of finding a material that possesses desired properties is substantially more challenging, since enumerating all valid material structures is not feasible. In this project, we leveraged recent success in reinforcement learning to efficiently navigate this high-dimensional search space. Just as algorithms can find the optimal chess moves from nearly limitless options, we train an approach to evolve a simple starting structure into a complex structure that possess the desired properties. Our solution has been demonstrated by applying it to two related design application tasks for short- and long-term energy storage, respectively: (1) the design of solid-state ion conductors and (2) the design of organic redox-active materials. The project has resulted an open-source software library for material design, documented examples of applying the library to both organic and inorganic material optimization, and peer-reviewed publications detailing the data, computational models, and resulting candidate materials.

25 ENERGY STORAGE↗

NASA NTRS2005

Online Tools for Astronomy and Cosmochemistry

Over the past year, the Webnucleo Group at Clemson University has been developing a web site with a number of interactive online tools for astronomy and cosmochemistry applications. The site uses SHP (Simplified Hypertext Preprocessor), which, because of its flexibility, allows us to embed almost any computer language into our web pages. For a description of SHP, please see http://www.joeldenny.com/ At our web site, an internet user may mine large and complex data sets, such as our stellar evolution models, and make graphs or tables of the results. The user may also run some of our detailed nuclear physics and astrophysics codes, such as our nuclear statistical equilibrium code, which is written in fortran and C. Again, the user may make graphs and tables and download the results.

Meyer, B. S.↗

DOE OSTI2022

Computational Estimation by Scientific Data Mining with Classical Methods to Automate Learning Strategies of Scientists

Experimental results are often plotted as 2-dimensional graphical plots (aka graphs) in scientific domains depicting dependent versus independent variables to aid visual analysis of processes. Repeatedly performing laboratory experiments consumes significant time and resources, motivating the need for computational estimation. The goals are to estimate the graph obtained in an experiment given its input conditions, and to estimate the conditions that would lead to a desired graph. Existing estimation approaches often do not meet accuracy and efficiency needs of targeted applications. We develop a computational estimation approach called AutoDomainMine that integrates clustering and classification over complex scientific data in a framework so as to automate classical learning methods of scientists. Knowledge discovered thereby from a database of existing experiments serves as the basis for estimation. Challenges include preserving domain semantics in clustering, finding matching strategies in classification, striking a good balance between elaboration and conciseness while displaying estimation results based on needs of targeted users, and deriving objective measures to capture subjective user interests. These and other challenges are addressed in this work. The AutoDomainMine approach is used to build a computational estimation system, rigorously evaluated with real data in Materials Science. Our evaluation confirms that AutoDomainMine provides desired accuracy and efficiency in computational estimation. It is extendable to other science and engineering domains as proved by adaptation of its sub-processes within fields such as Bioinformatics and Nanotechnology.

Computer Science↗

NASA NTRS2008

RHSEG and Subdue: Background and Preliminary Approach for Combining these Technologies for Enhanced Image Data Analysis, Mining and Knowledge Discovery

Under a project recently selected for funding by NASA's Science Mission Directorate under the Applied Information Systems Research (AISR) program, Tilton and Cook will design and implement the integration of the Subdue graph based knowledge discovery system, developed at the University of Texas Arlington and Washington State University, with image segmentation hierarchies produced by the RHSEG software, developed at NASA GSFC, and perform pilot demonstration studies of data analysis, mining and knowledge discovery on NASA data. Subdue represents a method for discovering substructures in structural databases. Subdue is devised for general-purpose automated discovery, concept learning, and hierarchical clustering, with or without domain knowledge. Subdue was developed by Cook and her colleague, Lawrence B. Holder. For Subdue to be effective in finding patterns in imagery data, the data must be abstracted up from the pixel domain. An appropriate abstraction of imagery data is a segmentation hierarchy: a set of several segmentations of the same image at different levels of detail in which the segmentations at coarser levels of detail can be produced from simple merges of regions at finer levels of detail. The RHSEG program, a recursive approximation to a Hierarchical Segmentation approach (HSEG), can produce segmentation hierarchies quickly and effectively for a wide variety of images. RHSEG and HSEG were developed at NASA GSFC by Tilton. In this presentation we provide background on the RHSEG and Subdue technologies and present a preliminary analysis on how RHSEG and Subdue may be combined to enhance image data analysis, mining and knowledge discovery.

Tilton, James C.↗

NASA NTRSDate not supplied

Open Science for Life in Space: Data Sharing and Tools for Knowledge Discovery

The fast-growing array of space biological data, which in the past was simply archived after minimal analysis, holds great potential if it can be reorganized and formatted for Open Science. Organizing the data for such analysis is a challenge because of its diverse nature (molecular, cellular, tissue, whole organism, behavior; tabular, imagery). Open Science is the concept that the more people have access to scientifically curated data, the more knowledge will be gained. This led NASA to start the development of GeneLab in 2015. GeneLab houses spaceflight and space-analog multi-omics datasets from plant, rodent, small animal, and microbial experiments. The success and knowledge gained from GeneLab led to a new alliance of NASA “Open Science Data Repositories” (OSDR), which include the Ames Life Sciences Data Archive (ALSDA) and the NASA Biological Institutional Scientific Collection (NBISC). Both are adopting the GeneLab data system, so data are more findable, accessible, interoperable, and reusable (FAIR). OSDR systems provide users the ability to upload, download, search, share, analyze, and visualize. Open Science also needs strong confidence in the data, which is gained through building science communities. With ~400 current members, GeneLab and ALSDA formed Analysis Working Groups (AWGs) to provide feedback on processing pipelines, metadata curation standards (for ‘omics and phenotypic-physiological-behavioral assays), and to collaborate in effectively reusing data. The AWG also led to the development of the Radiation Biology Ontology (RBO), ensuring radiation metadata are efficiently captured, connected, and interoperable. Feedback from the AWG provided design input toward the new single point-of-entry data submission portal for all investigators to submit, curate, and share their research data. Space biological data is now maximally open access, collected-curated with rich metadata, and formatted for interoperability to enable systems biology, meta-analysis, knowledge graphs, machine learning, modeling, and other reuse approaches. With potential for further federation of OSDR for data mining with traditional biological and medical databases (NIH, NCI, EBI, etc.), a new era for space biology has begun to support the knowledge discovery necessary for Lunar and Martian missions.

Ryan T Scott↗

DOE OSTI2022

Six Machine-Learning Methods for Predicting Hospital-Stay Duration for Patients with Sepsis: A Comparative Study

Sepsis is a life-threatening medical condition that, if not treated promptly, can result in tissue damage, organ failure, and death. According to the Centers for Disease Control, about 270,000 individuals die of sepsis in the US each year. Further, sepsis expenditures accounted for 13% of total US hospital costs in 2013, totaling more than $24 billion. Our project objectives were to determine if Machine Learning algorithms could reliably predict hospital stay duration for patients with sepsis. The data set we used has been de-identified and is freely available through the BupaR package. The data includes 1050 cases, 15214 events, and 16 types of actions related to sepsis patient care. First, we used process mining to determine how long each patient was in the hospital. Using BupaR’s functions, we created several process model graphs. These process models depict the movement of patients at a hospital and provide duration data for each patent case. Second, we identified outlier data and created two dataset versions: one with and one without outliers. We then applied the following analysis methods: Linear Regression, Random Forest, K-Nearest Neighbors, Neural Networks, XGBoost, and lightGBM. We compared the model validations for the six machine learning models using the same data-splitting method. We found that the XGBoost model had the best prediction accuracy of 73.9 percent for cases with outliers, and 79 percent for cases without outliers. We also found that the lightGBM model had the lowest mean absolute error between prediction and actual duration in days with 3.66 days for the case with outliers, and 2.4 days for the case without outliers. These two models outperformed the other four models. This work will be enhanced in the future by exploring new prediction algorithms and comparing them with the results of this study.

Chen, Lingtao↗

DOE OSTI2022

Generative Design for Resilience of Interdependent Network Systems

Abstract Interconnected complex systems usually undergo disruptions due to internal uncertainties and external negative impacts such as those caused by harsh operating environments or regional natural disaster events. To maintain the operation of interconnected network systems under both internal and external challenges, design for resilience research has been conducted from both enhancing the reliability of the system through better designs and improving the failure recovery capabilities. As for enhancing the designs, challenges have arisen for designing a robust system due to the increasing scale of modern systems and the complicated underlying physical constraints. To tackle these challenges and design a resilient system efficiently, this study presents a generative design method that utilizes graph learning algorithms. The generative design framework contains a performance estimator and a candidate design generator. The generator can intelligently mine good properties from existing systems and output new designs that meet predefined performance criteria while the estimator can efficiently predict the performance of the generated design for a fast iterative learning process. Case studies results based on synthetic supply chain networks and power systems from the IEEE dataset have illustrated the applicability of the developed method for designing resilient interdependent network systems.

Engineering↗

DOE OSTI2024

Studying CPU and memory utilization of applications on Fujitsu A64FX and Nvidia Grace Superchip

ARM-based manycore CPU architectures are well-positioned to provide the rising memory throughput requirements of modern data intensive scientific applications in High Performance Computing (HPC). The Fujitsu A64FX CPU platform is based on the ARM v8.2A architecture, and is the processor of the flagship Japanese supercomputer - "Fugaku", which was previously ranked as the #1 supercomputer in the world according to the Top500 list. The Nvidia Grace superchip features 144 Neoverse V2 cores based on the ARMv9 architecture with 4x128b SVE2, providing exceptional computational power. The chip supports up to 480GB of memory, making it ideal for AI, machine learning, and scientific computing workloads. In this paper, we conduct a thorough performance exploration of a variety of parallel bandwidth-sensitive benchmarks and applications compiled with the native Fujitsu compiler on a Fugaku A64FX compute node and ARM (LLVM) Compiler on an NVIDIA Grace superchip compute node, engaging all the computational cores per cluster using OpenMP multithreading (assuming the cores can drive the available bandwidth). Our ultimate goals are to study the resource utilization of scientific applications and benchmarks on A64FX and Grace superchip, considering graph application scenarios ( GAP Benchmark suite) and eleven appli- cation proxies from the Rodinia heterogeneous benchmark suite (considering domains such as Data Mining, Bioinformatics, Fluid Dynamics, Pattern Recognition, etc.). Through exhaustive performance monitoring, we quantify the resource utilization of diverse OpenMP-based HPC applications on both the Fujitsu A64FX and the Nvidia Grace Superchip platforms.

benchmarking, Performance Analysis, High performan↗

NASA NTRS2017

RNAV STAR Procedural Adherence

Flight crews and air traffic controllers have reported many safety concerns regarding area navigation standard terminal arrival routes (RNAV STARs). However, our information sources to quantify these issues are limited to subjective reporting and time consuming case-by-case investigations. This work is a preliminary study into the objective performance of instrument procedures and provides a framework to track procedural concepts and assess design functionality. We created a tool and analysis methods for gauging aircraft adherence as it relates to RNAV STARs. This information is vital for comprehensive understanding of how our air traffic behaves. In this exploratory archival study, we mined the performance of 24 major US airports over the preceding three years. Overlaying radar track data on top of RNAV STAR routes provided a comparison between aircraft flight paths and the waypoint positions and altitude restrictions. NASA Ames Supercomputing resources were utilized to perform the data mining and processing. We assessed STARs by lateral transition path (full-lateral), vertical restrictions (full-lateralfull-vertical), and skipped waypoints (skips). In addition, we graphed aircraft altitudes relative to the altitude restrictions and their occurrence rates. Full-lateral adherence was generally greater than Full-lateralfull-vertical, but the difference between the rates was not always consistent. Full-lateralfull-vertical adherence medians of the 2016 procedures ranged from 0 in KDEN (Denver) to 21 in KMEM (Memphis). Waypoint skips ranged from 0 to nearly 100 for specific waypoints. Altitudes restrictions were sometimes missed by systematic amounts in 1000 ft. increments from the restriction, creating multi-modal distributions. Other times, altitude misses looked to be more normally distributed around the restriction. This tool may aid in providing acceptability metrics as well as risk assessment information.

rnav↗

NASA NTRS2017

Objective Assessment Method for RNAV STAR Adherence

Flight crews and air traffic controllers have reported many safety concerns regarding area navigation standard terminal arrival routes (RNAV STARs). Specifically, optimized profile descents (OPDs). However, our information sources to quantify these issues are limited to subjective reporting and time consuming case-by-case investigations. This work is a preliminary study into the objective performance of instrument procedures and provides a framework to track procedural concepts and assess design specifications. We created a tool and analysis methods for gauging aircraft adherence as it relates to RNAV STARs. This information is vital for comprehensive understanding of how our air traffic behaves. In this study, we mined the performance of 24 major US airports over the preceding three years. Overlaying 4D radar track data onto RNAV STAR routes provided a comparison between aircraft flight paths and the waypoint positions and altitude restrictions. NASA Ames Supercomputing resources were utilized to perform the data mining and processing. We assessed STARs by lateral transition path (full-lateral), vertical restrictions (full-lateral/full-vertical), and skipped waypoints (skips). In addition, we graphed frequencies of aircraft altitudes relative to the altitude restrictions. Full-lateral adherence was always greater than Full-lateral/ full- vertical, as it is a subset, but the difference between the rates was not consistent. Full-lateral/full-vertical adherence medians of the 2016 procedures ranged from 0% in KDEN (Denver) to 21% in KMEM (Memphis). Waypoint skips ranged from 0% to nearly 100% for specific waypoints. Altitudes restrictions were sometimes missed by systematic amounts in 1,000 ft. increments from the restriction, creating multi-modal distributions. Other times, altitude misses looked to be more normally distributed around the restriction. This tool may aid in providing acceptability metrics as well as risk assessment information.

Stewart, Michael↗

NASA NTRS2017

RNAV STAR Procedural Adherence

In this exploratory archival study we mined the performance of 24 major US airports area navigation standard terminal arrival routes (RNAV STARs) over the preceding three years. Overlaying radar track data on top of RNAV STAR routes provided a comparison between aircraft flight paths and the waypoint positions and altitude restrictions. NASA Ames Supercomputing resources were utilized to perform the data mining and processing. We investigated STARs by lateral transition path (full-lateral), vertical restrictions (full-lateral/full-vertical), and skipped waypoints (skips). In addition, we graphed altitudes and their frequencies of occurrence for altitude restrictions. Full-lateral compliance was generally greater than Full-lateral/full-vertical, but the delta between the rates was not always consistent. Full-lateral/full-vertical usage medians of the 2016 procedures ranged from 0 in KDEN (Denver) to 21 in KMEM (Memphis). Waypoint skips ranged from 0 to nearly 100 for specific waypoints. Altitudes restrictions were sometimes missed by systemic amounts in 1000 ft. increments from the restriction, creating multi-modal distributions. Other times, altitude misses looked to be more normally distributed around the restriction. This work is a preliminary investigation into the objective performance of instrument procedures and provides a framework to track how procedural concepts and design intervention function. In addition, this tool may aid in providing acceptability metrics as well as risk assessment information.

Stewart, Michael J.↗

DOE OSTI2025

Charting the chemical space of Zintl phases with graph neural networks and bonding insights

A large number of Zintl phases have been discovered by solid-state chemists driven by empirical knowledge, chemical intuition and in some cases, through serendipitous accidents. These discoveries have only scratched the surface, given the vast compositional and structural diversity that Zintl phases can accommodate. The large chemical space of Zintl phases, as well as intermetallic compounds in general, remain under-explored. Here, we use graph neural networks and the upper bound energy minimization approach to efficiently scan a large chemical space of >90 000 hypothetical Zintl phases and accurately discover 1810 new thermodynamically stable phases with 90% precision, as validated with first-principles calculations. We show that our approach is more than 2× more accurate in predicting DFT stability than M3GNet (40% precision) on the same dataset. Using a random forest model and SHAP analysis, we demonstrate the critical role of ionic bonding in the thermodynamic stability of Zintl phases. Our results not only expand the known chemical landscape of Zintl phases but also highlight the efficacy of machine learning frameworks combined with domain knowledge in uncovering chemically meaningful insights across complex intermetallics.

36 MATERIALS SCIENCE↗

NASA NTRS2012

Improving Spacecraft Data Visualization Using Splunk

EPOXI, like all spacecraft missions, receives large volumes of telemetry data from its spacecraft, DIF. It is extremely important for this data to be updated quickly and presented in a readable manner so that the flight team can monitor the status of the spacecraft. Existing DMD pages for monitoring spacecraft telemetry, while functional, are limited and do not take advantage of modern search technology. For instance, they only display current data points from instruments on the spacecraft and have limited graphing capabilities, making it difficult to see historical data. The DMD pages have fixed refresh rates so the team must often wait several minutes to see the most recent data, even after it is received on the ground. The pages are also rigid and require an investment of time and money to update. To more easily organize and visualize spacecraft telemetry, the EPOXI team has begun experimenting with Splunk, a commercially-available data mining system. Splunk can take data received from the spacecraft's different data channels, often in different formats, and index all the data into a common format. Splunk allows flight team members to search through the different data formats from a single interface and to filter results by time range and data field to make finding specific spacecraft events quick and easy. Furthermore, Splunk provides functions to create custom interfaces which help team members visualize the data in charts and graphs to show how the health of the spacecraft has changed over time.One of the goals of my internship with my mentor, Victor Hwang, was to develop new Splunk interfaces to replace the DMD pages and give the spacecraft team access to historical data and visualizations that were previously unavailable. The specific requirements of these pages are discussed in the next section.

spacecraft missions↗

DOE OSTI2026

Plant Bioengineering Atlas: A Knowledge Graph of Genes, DNA Constructs, and Plant Traits.

Plant bioengineering has generated tens of thousands of genotype-to-phenotype relationships, but this knowledge remains fragmented across narrative literature and difficult to use computationally. Inconsistent descriptions of DNA constructs, host species, and traits, including variable species names, omitted regulatory elements, and inconsistent gene symbols, impede data reuse, comparative analysis, and design-build-test-learn cycles. Here, we present the Plant Bioengineering Atlas, a literature-mined, ontology-grounded knowledge base assembled using an artificial intelligence (AI)-aided extraction pipeline. A large language model parsed open-access primary research articles to generate structured, provenance-anchored records of engineered genes, modification types, promoter-gene-terminator constructs, host species, target traits, and reported phenotypes, with every record traceable to its source. The current release contains 14,358 curated records encompassing 6,998 distinct genes across 436 plant species from 6,452 papers published between 2000 and 2026. Corpus analysis reveals that experiments are concentrated in a small group of model and crop species, disease and pathogen resistance is the most frequently engineered trait class, and constitutive regulatory parts (particularly the CaMV 35S promoter and NOS terminator) remain pervasive. Two in five records omit one or both flanking regulatory elements (i.e., promoter and terminator), while only 23.4% describe cassettes in which both elements resolve to named part classes, exposing a systematic reproducibility gap. We organize these data into a knowledge graph linking genes, constructs, species, and traits; provide access through an interactive web portal; and propose an AI-compatible documentation standard for AI-ready reporting. The Plant Bioengineering Atlas provides a foundation for data-driven hypothesis generation and AI-aided plant biodesign.

, Genes, DNA Constructs↗