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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

FAIRLinked: Data FAIRification Tools for Materials Data Science

FAIRLinked is a software package created to support the FAIRification of materials science data, ensuring proper alignment with FAIR principles: Findable, Accessible, Interoperable, and Reusable. It is built to be compatible with MDS-Onto, an ontology designed to capture the semantics of various types of materials data, enabling integration and sharing across different research workflows. The package is subdivided into three subpackages: InterfaceMDS, RDFTableConversion, and QBWorkflow. The first subpackage, InterfaceMDS allows users to search for terms using either string search or various filters, explore different domains and subdomains, and add terms to MDS-Onto. RDFTableConversion is used for serialization and deserialization of data from CSV into JSONLDs and vice versa in a way that captures the semantics of the data using MDS-Onto. Lastly, QBWorkflow is a serialization and deserialization workflow that incorporates RDF Data Cube vocabulary, useful for working with multidimensional datasets. By offering these packages, FAIRLinked lowers the barrier of creating FAIR, machine-actionable data for researchers in the materials science community.

FAIR↗
DOE OSTI2025

Materials Data Science Ontology(MDS-Onto): Unifying Domain Knowledge in Materials and Applied Data Science

Ontologies have gained popularity in the scientific community as a way to standardize terminologies in organizations’ data. Although certain cohorts have created frameworks with rules and guidelines on creating ontologies, there exist significant variations in how Materials Science ontologies are currently developed. We seek to provide guidance in the form of a unified automated framework for developing interoperable and modular ontologies for Materials Data Science that simplifies the ontology terms matching by establishing a semantic bridge up to the Basic Formal Ontology(BFO). This framework provides key recommendations on how ontologies should be positioned within the semantic web, what knowledge representation language is recommended, and where ontologies should be published online to boost their findability and interoperability. Two fundamental components of the MDS-Onto framework are the bilingual package called FAIRmaterials for ontology creation and FAIRLinked, for FAIR data creation. To showcase the practical capabilities of FAIRmaterials, we present two exemplar domain ontologies of MDS-Onto: Synchrotron X-Ray Diffraction and Photovoltaics.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Materials data science using CRADLE: A distributed, data-centric approach

Abstract There is a paradigm shift towards data-centric AI, where model efficacy relies on quality, unified data. The common research analytics and data lifecycle environment (CRADLE™) is an infrastructure and framework that supports a data-centric paradigm and materials data science at scale through heterogeneous data management, elastic scaling, and accessible interfaces. We demonstrate CRADLE’s capabilities through five materials science studies: phase identification in X-ray diffraction, defect segmentation in X-ray computed tomography, polymer crystallization analysis in atomic force microscopy, feature extraction from additive manufacturing, and geospatial data fusion. CRADLE catalyzes scalable, reproducible insights to transform how data is captured, stored, and analyzed. Graphical abstract

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Roadmap on data-centric materials science

Science is and always has been based on data, but the terms ‘data-centric’ and the ‘4th paradigm’ of materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transformative shift towards managing vast data collections, digital repositories, and innovative data analytics methods. The integration of artificial intelligence and its subset machine learning, has become pivotal in addressing all these challenges. This Roadmap on Data-Centric Materials Science explores fundamental concepts and methodologies, illustrating diverse applications in electronic-structure theory, soft matter theory, microstructure research, and experimental techniques like photoemission, atom probe tomography, and electron microscopy. While the roadmap delves into specific areas within the broad interdisciplinary field of materials science, the provided examples elucidate key concepts applicable to a wider range of topics. The discussed instances offer insights into addressing the multifaceted challenges encountered in contemporary materials research.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Accelerated data-driven materials science with the Materials Project

The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.

Horton, Matthew K↗
DOE OSTI2025

MaTableGPT: GPT‐Based Table Data Extractor from Materials Science Literature

Abstract Efficiently extracting data from tables in the scientific literature is pivotal for building large‐scale databases. However, the tables reported in materials science papers exist in highly diverse forms; thus, rule‐based extractions are an ineffective approach. To overcome this challenge, the study presents MaTableGPT, which is a GPT‐based table data extractor from the materials science literature. MaTableGPT features key strategies of table data representation and table splitting for better GPT comprehension and filtering hallucinated information through follow‐up questions. When applied to a vast volume of water splitting catalysis literature, MaTableGPT achieves an extraction accuracy (total F1 score) of up to 96.8%. Through comprehensive evaluations of the GPT usage cost, labeling cost, and extraction accuracy for the learning methods of zero‐shot, few‐shot, and fine‐tuning, the study presents a Pareto‐front mapping where the few‐shot learning method is found to be the most balanced solution owing to both its high extraction accuracy (total F1 score >95%) and low cost (GPT usage cost of 5.97 US dollars and labeling cost of 10 I/O paired examples). The statistical analyses conducted on the database generated by MaTableGPT revealed valuable insights into the distribution of the overpotential and elemental utilization across the reported catalysts in the water splitting literature.

Yi, Gyeong Hoon [Computational Science Research Ce↗
DOE OSTI2024

Accelerating multiscale electronic stopping power predictions with time-dependent density functional theory and machine learning

Knowing the rate at which particle radiation releases energy in a material, the “stopping power,” is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies. While the nuclear contribution to stopping power, i.e., elastic scattering between atoms, is well understood in the literature, the route for gathering data on the electronic contribution has for decades remained costly and reliant on many simplifying assumptions, including that materials are isotropic. We establish a method that combines time-dependent density functional theory (TDDFT) and machine learning to reduce the time to assess new materials to hours on a supercomputer and provide valuable data on how atomic details influence electronic stopping. Our approach uses TDDFT to compute the electronic stopping from first principles in several directions and then machine learning to interpolate to other directions at a cost of 10 million times fewer core-hours. We demonstrate the combined approach in a study of proton irradiation in aluminum and employ it to predict how the depth of maximum energy deposition, the “Bragg Peak,” varies depending on the incident angle—a quantity otherwise inaccessible to modelers and far outside the scales of quantum mechanical simulations. The lack of any experimental information requirement makes our method applicable to most materials, and its speed makes it a prime candidate for enabling quantum-to-continuum models of radiation damage. The prospect of reusing valuable TDDFT data for training the model makes our approach appealing for applications in the age of materials data science.

36 MATERIALS SCIENCE↗
DOE OSTI2026

FAIRmaterials: Ontology Tools with Data FAIRification in Development

The bilingual FAIRmaterials package simplifies the creation and visualization of materials and data science ontologies. FAIRmaterials, available in the Python and R languages, addresses the complexities associated with traditional ontology editors based on manual user input such as Protege with an intuitive workflow and easy-to-use templates, making it accessible to users both experienced and inexperienced with ontologies. The FAIRmaterials package is its ability to programatically convert simple and structured CSV inputs into rich, well-defined ontologies. This capability is designed to support the findability, accessibility, interoperability, and reusability (FAIR) of research data and serve as a tool in the process of data FAIRification. Its additional features, such as automated ontology merging, static visualizations, and comprehensive documentation for outputs extend its utility, making it a valuable tool for any researcher engaged in knowledge management.

Bradley, Alexander Harding [Case Western Reserve U↗
DOE OSTI2025

Seeing is Believing: Autonomous Microscopy and the Data Revolution in Materials Science

This presentation explores the transformative potential of autonomous electron microscopy and artificial intelligence (AI) in accelerating materials science discovery, particularly for energy applications and materials operating in extreme environments. We discuss pioneering self-driving laboratories at NREL designed to intelligently probe material synthesis and degradation across multiple scales, aiming to rapidly bridge the gap between atomic-level understanding and the development of high-performance, reliable materials. Utilizing advanced machine learning techniques, such as few-shot learning and multimodal analysis integrating imaging and spectroscopy, we demonstrate methods to extract actionable descriptors for material behavior, quantify complex microstructural evolution, and statistically link synthesis parameters to defect populations. This AI-driven approach promises to accelerate the creation of predictive materials tailored for specific missions, enabling faster development cycles and enhanced material assurance.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Seeing is Believing: Autonomous Microscopy and the Data Revolution in Materials Science

This presentation explores the transformative potential of autonomous electron microscopy and artificial intelligence (AI) in accelerating materials science discovery, particularly for energy applications and materials operating in extreme environments. We discuss pioneering self-driving laboratories at NREL designed to intelligently probe material synthesis and degradation across multiple scales, aiming to rapidly bridge the gap between atomic-level understanding and the development of high-performance, reliable materials. Utilizing advanced machine learning techniques, such as few-shot learning and multimodal analysis integrating imaging and spectroscopy, we demonstrate methods to extract actionable descriptors for material behavior, quantify complex microstructural evolution, and statistically link synthesis parameters to defect populations. This AI-driven approach promises to accelerate the creation of predictive materials tailored for specific missions, enabling faster development cycles and enhanced material assurance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Seeing is Believing: Autonomous Microscopy and the Data Revolution in Materials Science [Slides]

Machine intelligence has the potential to revolutionize materials science, enabling autonomous synthesis, self-driving characterization, and accelerated modeling. However, despite the promise, successful implementation of these methods in day-to-day research remains a challenge. This talk will delve into the reasons behind this, exploring how truly intelligent experiments are hindered by opaque experiment control, a lack of domain-specific models, and human-centric design. Through a focus on the characterization of next-generation microelectronics and energy storage materials, I will share insights from both successful and failed attempts to implement machine intelligence. We will then explore the next steps necessary to unlock the full potential of machine intelligence in materials science, creating a future where intelligent systems work seamlessly alongside researchers to drive innovation and discovery.

36 MATERIALS SCIENCE↗
DOE OSTI2025

MS25: Materials Science-Focused Benchmark Data Set for Machine Learning Interatomic Potentials

Here, we present MS25, a benchmark data set for evaluating machine learning interatomic potentials (MLIPs) across diverse materials-relevant systems including MgO surfaces, liquid water, zeolites, a catalytic Pt surface reaction, high-entropy alloys (HEAs), and disordered Zr-oxides. Five MLIP architectures (MACE, NequIP, Allegro, MTP, and Torch-ANI) are trained and tested, focusing not only on traditional metrics (energies, forces, and stresses) but also explicitly validating derived physical observables such as lattice constants, volumes, and reaction barriers. We find that most models reach comparable accuracy on standard error metrics across the simple systems, although equivariant MLIPs offer 1.5–2× improvements over nonequivariant MLIPs in energy and force error for structurally complex or compositionally disordered environments such as HEAs and Zr–O systems. Our analysis highlights that low errors in energy and force predictions do not guarantee reliable observables, emphasizing the necessity of explicit validation. We demonstrate limitations in cross-framework transferability, as models trained on one zeolite framework (CHA) fail to reliably generalize to predictions of structurally distinct frameworks (e.g., MFI). Size-extensive tests show some dependence on system size for MgO, resulting from forced periodicity. The HEA and Zr–O data sets are identified as challenging tests for future benchmarks and MLIP model architecture developments as they show significant differentiation in error between MLIP architectures and are still relatively difficult at 1000 training images. Moving forward, we recommend that benchmarking efforts shift their focus from marginal accuracy improvements in energy and force errors toward identifying and understanding model failure modes, rigorously assessing transferability, and evaluating how their errors affect observable predictions. For researchers looking to choose an MLIP architecture, we suggest selecting equivariant MLIP architectures if the complexity of the system is a challenge. For simple materials problems, auxiliary features such as integration with molecular dynamics engines, trade-offs between computational data set generation cost vs MLIP inference speed, and framework integration may play a more important decision factor than small differences in error metrics that are unlikely to matter for production-level research.

chemical structure↗
DOE OSTI2026

Commutative Algebra Modeling in Materials Science – A Case Study on Metal–Organic Frameworks (MOFs)

Metal-organic frameworks (MOFs) are a class of important crystalline and highly porous materials whose hierarchical geometry and chemistry hinder interpretable predictions in materials properties. Commutative algebra is a branch of abstract algebra that has been rarely applied in data and material sciences. We introduce the first ever commutative algebra modeling and prediction in materials science. Specifically, category-specific commutative algebra (CSCA) is proposed as a new framework for MOF representation and learning. It integrates element-based categorization with multiscale algebraic invariants to encode both local coordination motifs and global network organization of MOFs. These algebraically consistent, chemically aware representations enable compact, interpretable, and data efficient modeling of MOF properties such as Henry’s constants and uptake capacities for common gases. Compared to traditional geometric and graph-based approaches, CSCA achieves comparable or superior predictive accuracy while substantially improving interpretability and stability across data sets. By aligning commutative algebra with the chemical hierarchy, the CSCA establishes a rigorous and generalizable paradigm for understanding structure and property relationships in porous materials and provides a nonlinear algebra-based framework for data-driven material discovery.

Khaemba, Caleb S.↗
DOE OSTI2024

A Database of Stress-Strain Properties Auto-generated from the Scientific Literature using ChemDataExtractor

Abstract There has been an ongoing need for information-rich databases in the mechanical-engineering domain to aid in data-driven materials science. To address the lack of suitable property databases, this study employs the latest version of the chemistry-aware natural-language-processing (NLP) toolkit, ChemDataExtractor, to automatically curate a comprehensive materials database of key stress-strain properties. The database contains information about materials and their cognate properties: ultimate tensile strength, yield strength, fracture strength, Young’s modulus, and ductility values. 720,308 data records were extracted from the scientific literature and organized into machine-readable databases formats. The extracted data have an overall precision, recall and F-score of 82.03%, 92.13% and 86.79%, respectively. The resulting database has been made publicly available, aiming to facilitate data-driven research and accelerate advancements within the mechanical-engineering domain.

Kumar, Pankaj↗
DOE OSTI2026

Data readiness pipeline patterns for scientific AI at scale: Insights from climate, fusion, life sciences, and materials

This article examines how data readiness for AI principles apply to large scientific datasets used to train foundation models. We analyze archetypal workflows across four representative domains—climate, nuclear fusion, life sciences, and materials—to identify common preprocessing patterns and domain‐specific constraints. We introduce a two‐dimensional readiness model that combines canonical preprocessing patterns with a five‐level operational readiness scale, both tailored to high‐performance computing (HPC) environments. This construct helps outline key challenges in transforming large‐scale scientific data into formats suitable for scalable AI training. Together, these dimensions form a conceptual maturity matrix that characterizes scientific data readiness and guides infrastructure development toward standardized, cross‐domain support for scalable and reproducible AI for science. Finally, we evaluate this maturity matrix in the context of case studies including ClimaX (climate), AFLOW (materials), OpenFold (proteomics), and DIII‐D fusion disruption‐prediction workflows, from which we distill lessons learned and provide recommendations to guide practitioners in developing robust AI‐readiness pipelines. Finally, we discuss remaining cross‐cutting challenges that persist across scientific domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Data as a Key Resource in Catalysis: A Community Account

The deployment of artificial intelligence (AI) is transforming the scientific fields central to interdisciplinary catalysis research. By enabling more effective use of data, AI (including simpler machine learning and data science tools) holds great promise for accelerating discoveries. However, progress has so far been modest, largely due to the lack of standardized, machine-readable, and openly shared catalysis data. This perspective, accounting for community insights emerging at conferences, analyses the underlying reasons for these challenges and proposes solutions to a future whereFAIR data management becomes an integral part of research in catalysis. In the short-term, we deem that mandatory FAIR data depositing prior to scientific publications along with consensualized top-down guidelines on data sharing powered by ease-to-use tools can make the necessary step change happen to catalyse data as key resource in our community.

36 - MATERIALS SCIENCE↗
DOE OSTI2024

A novel method may reveal bulk metallic glass compressive ductility trends in high data rate nanoindentation

Recent methods allow novel amorphous alloy compositions to be rapidly manufactured at small scale; however, obtaining materials properties such as compressive ductility from these smaller specimens has remained a challenge. Here, we suggest a potential high-throughput nanoindentation method that may be able to rapidly characterize the relative compressive ductility between these alloys based on their serration characteristics. The properties of emergent serrations, when interpreted in a simple micromechanical stress relaxation model, may order these materials by their compressive plastic strain to failure. These results are consistent with the ordering obtained from compressed specimens as well as with model simulations, suggesting that this model may be broadly useful for interpreting compressive ductility from nanoindentation serrations. After it is validated on more materials, this new method will match the rapid pace of amorphous alloy development, thus allowing metallic glass properties to be fine-tuned for each application prior to scale prototyping.

36 MATERIALS SCIENCE↗