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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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At least 55 records · Page 3

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↗

Extracting Material Property Measurements from Scientific Literature with Limited Annotations

Extracting material property data from scientific text is pivotal for advancing data-driven research in chemistry and materials science; however, the extensive annotation effort required to produce training data for named entity recognition (NER) models for this task often makes it a barrier to extracting specialized data sets. Here, in this work, we present a comparative study of the conventional, supervised NER methodology to alternative few-shot learning architectures and large language model (LLM)-based approaches that mitigate the need to label large training data sets. We find that the best-performing LLM (GPT-4o) not only excels in directly extracting relevant material properties based on limited examples but also enhances supervised learning through data augmentation. We supplement our findings with error and data quality assessments to provide a nuanced understanding of factors that impact property measurement extraction.

36 MATERIALS SCIENCE↗

Automating the Analysis of Large Language Models Responses through Zero-Shot Question Answering

Recent advancements in Large Language Models (LLMs) have shown significant potential in various applications, yet their evaluation, particularly in zero-shot question answering scenarios, remains a challenging task. In this study, our objective was to explore precision metrics for Large Language Models (LLM) and design and implement a software pipeline to automatically evaluate LLMs' outputs under zero-shot question answering. Zero-shot question answering involves a model providing answers to questions about topics it hasn't seen during training. It leverages the principles of zero-shot learning by relying on semantic understanding and generalization from related knowledge. The data used was metadata from medical databases on congenital heart disease. We explored eleven LLM metrics and selected three for our evaluation: BLEU, BERTScore, and MoverScore. BLEU calculates a score based on the overlap of n-grams (contiguous sequences of n items, typically words) between the machine-generated translation and the reference translations. Higher BLEU scores indicate better correspondence between the machine-generated and human-generated translations. BERTScore is a metric used to evaluate the quality of machine-generated text by measuring the similarity of token embeddings produced by BERT (Bidirectional Encoder Representations from Transformers) between the generated text and reference text. MoverScore is a metric that quantifies the dissimilarity between the distributions of word embeddings from machine-generated text and reference text, emphasizing semantic similarity over exact token overlap. We also introduced HBKI, a composite metric summarizing these approaches. We tested five models —GPT-3, Llama-2, Gemini 1.5 Pro, Solar 10.7B, and Mixtral-8x7b. Our software pipeline, designed and implemented using Object-Oriented Programming principles, allows users to customize the selection and extraction of features for topics of interest in their own research. Our results show that MoverScore delivered the most precise evaluation of the LLM's outputs, while Mixtral-8x7b achieved the best overall performance in extracting metadata from the databases.

97 MATHEMATICS AND COMPUTING↗

Evaluating Machine Learning Approaches to Plume Tracking

On July 15, 2022, the Hunga Tonga-Hunga Ha’apai (HTHH) submarine volcano erupted, propelling trace gasses and ash through the troposphere and up into the stratosphere. Previous studies manually tracked the aerosol and trace gas plumes over time across different positions in the southern hemisphere. Using imagery from NASA’s Earth Observing System, including MODIS aerosol products and OMI sulfur dioxide products, this research demonstrates how open-source machine learning (ML) models, like Meta’s Segment Anything Model (SAM), can perform automatic plume tracking following the Hunga Tonga eruption. This extensible methodology, and modular data processing and modeling pipeline, establishes a framework for systematically and rapidly studying natural disasters, including additional volcanic eruptions and large-scale wildfires. By combining advanced machine learning techniques, such as SAM’s zero-shot learning, with large volumes of NASA’s Earth Observation and remote sensing data, this work shows how AI and open science can accelerate research and generate actionable results, even for unprecedented events. The tools and technologies presented here can help translate earth science to action from NASA’s current and future Earth observing satellite missions, and assist researchers and stakeholders in understanding, mapping, and responding to natural disasters in a changing world.

machine learning↗

Tracking the Hunga Tonga-Hunga Ha’apai Eruption Stratospheric Aerosol and Trace Gas Plumes Using Machine Learning

On January 15, 2022, the Hunga Tonga-Hunga Ha’apai (hereafter, Hunga Tonga) submarine volcano had an explosive eruption that thrusted ash, gases, and water vapor through the troposphere into the stratosphere and mesosphere. Previous studies manually tracked the aerosol and trace gas plumes over time across different positions in the southern hemisphere. Using data retrieved from low earth orbiting satellite instruments (e.g., OMPS, OMI, and CALIPSO), this research demonstrates how open-source machine learning (ML) models, like Meta’s Segment Anything Model (SAM), with prompt engineering can perform automatic plume tracking following the Hunga Tonga eruption. This extensible methodology, and modular data processing and modeling pipeline using NASA Earthdata and Openscapes, establishes a framework for systematically and rapidly studying extreme events, including volcanic eruptions and large-scale wildfires. By combining advanced machine learning techniques, such as SAM’s zero-shot learning, with large volumes of remote sensing data, this work demonstrates how AI and open science can accelerate research and generate actionable results. The tools and technologies presented here can help translate earth science to action from NASA’s current and future Earth observing satellite missions (e.g., the Atmosphere Observing System (AOS)), and assist researchers and stakeholders in understanding, mapping, and responding to natural disasters and extreme events in a changing world.

David M. Giles↗

Artificial-intelligence-driven shot reduction in quantum measurement

Variational Quantum Eigensolver (VQE) provides a powerful solution for approximating molecular ground state energies by combining quantum circuits and classical computers. However, estimating probabilistic outcomes on quantum hardware requires repeated measurements (shots), incurring significant costs as accuracy increases. Optimizing shot allocation is thus critical for improving the efficiency of VQE. Current strategies rely heavily on hand-crafted heuristics requiring extensive expert knowledge. This paper proposes a reinforcement learning (RL)-based approach that automatically learns shot assignment policies to minimize total measurement shots while achieving convergence to the minimum of the energy expectation in VQE. The RL agent assigns measurement shots across VQE optimization iterations based on the progress of the optimization. This approach reduces VQE's dependence on static heuristics and human expertise. When the RL-enabled VQE is applied to a small molecule, a shot reduction policy is learned. The policy demonstrates transferability across systems and compatibility with other wavefunction Ansätze. In addition to these specific findings, this work highlights the potential of RL for automatically discovering efficient and scalable quantum optimization strategies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Memristor design rules for dynamic learning and edge processing applications

The ability to dynamically learn and adapt to changes in the environment is one of the hallmarks of biological systems. In this work, we identify the subset of the design space of memristive materials that is optimal for dynamic learning applications. Using an architecture inspired on the learning center of the insect brain, we implement a model system consisting of a discrete implementation of spiking neurons where dynamic learning takes place on a set of plastic synapses formed by memristor pairs in a crossbar array. Using two separate benchmarks, one comprising the dynamic learning of the Modified National Institute of Standards and Technology dataset and another one targeting one shot learning, we have identified the key properties that memristive materials should have to be optimal dynamic learners. The results obtained show that a fine degree of control of the memristor internal state is key to achieve high classification accuracy during dynamic learning but that within this optimal region learning is extremely robust both to device variability and to errors in the writing of the internal state, in all cases allowing for 2 sigma variations greater than 40% without significant loss of accuracy, hence overcoming two of the perceived limitations of memristors. By additionally requiring that learning takes place concurrently to information processing, we are able to derive a set constraints to the memristor dynamics.

36 MATERIALS SCIENCE↗

Active meta-learning for predicting and selecting perovskite crystallization experiments

Autonomous experimentation systems use algorithms and data from prior experiments to select and perform new experiments in order to meet a specified objective. In most experimental chemistry situations, there is a limited set of prior historical data available, and acquiring new data may be expensive and time consuming, which places constraints on machine learning methods. Active learning methods prioritize new experiment selection by using machine learning model uncertainty and predicted outcomes. Meta-learning methods attempt to construct models that can learn quickly with a limited set of data for a new task. Here in this paper, we applied the model-agnostic meta-learning (MAML) model and the Probabilistic LATent model for Incorporating Priors and Uncertainty in few-Shot learning (PLATIPUS) approach, which extends MAML to active learning, to the problem of halide perovskite growth by inverse temperature crystallization. Using a dataset of 1870 reactions conducted using 19 different organoammonium lead iodide systems, we determined the optimal strategies for incorporating historical data into active and meta-learning models to predict reaction compositions that result in crystals. We then evaluated the best three algorithms (PLATIPUS and active-learning k-nearest neighbor and decision tree algorithms) with four new chemical systems in experimental laboratory tests. With a fixed budget of 20 experiments, PLATIPUS makes superior predictions of reaction outcomes compared to other active-learning algorithms and a random baseline.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Constrained GAN-Generated X-Ray CT Data For Self-Supervised And Foundation-Model Segmentation Of Concrete Microstructures

Three-dimensional characterization of materials using X-ray computed tomography (XCT) is challenging due to the complexity of internal structures, noise, and variations in resolution. Traditional computer vision models often struggle to accurately segment these images, particularly in domain-specific applications like materials science. While supervised deep learning approaches have been developed to address the limitations of conventional algorithms, they typically require large amounts of labeled training data and often fail to generalize across different datasets. Self-supervised, few-and zero-shot learning methods have gained prominence in natural image processing and segmentation tasks, but their application to scientific imaging remains limited due to the unique structural complexity, noise, and textural artifacts present in materials science data. In this work, we investigate how domain adaptation, leveraging physics-based and GAN-generated synthetic data, impacts segmentation performance. We introduce a modified Contrastive Unpaired Translation (CUT) model designed to generate realistic labeled data, which can be used for training, pre-training, and fine-tuning segmentation models for real XCT microstructure data. We evaluate the performance of two segmentation approaches: a self-supervised network (SSL-ALPNet) and a foundation model (Segment Anything Model), assessing their improvements when pre-trained and/or fine-tuned on the synthesized data. Our results demonstrate that leveraging synthetic data significantly enhances segmentation performance, particularly in challenging materials science applications.

Ziabari, Amir [ORNL] (ORCID:000000034776457X)↗

Identity Document to Selfie Face Matching Across Adolescence

Matching live images (“selfies”) to images from ID documents is a problem that can arise in various applications. A challenging instance of the problem arises when the face image on the ID document is from early adolescence and the live image is from later adolescence. We explore this problem using a private dataset called Chilean Young Adult (CHIYA) dataset, where we match live face images taken at age 18-19 to face images on scanned ID documents created at ages 9 to 18. State-of-the-art deep learning face matchers (e.g., ArcFace) have relatively poor accuracy for document-to-selfie face matching. To achieve higher accuracy, we fine-tune the best available open-source model with triplet loss for a few-shot learning. Experiments show that our approach achieves higher accuracy than the DocFace+ model recently developed for this problem. Our fine-tuned model was able to improve the true acceptance rate for the most difficult (largest age span) subset from 62.92% to 96.67% at a false acceptance rate of 0.01%. Our fine-tuned model is available for use by other researchers.

Albiero, Vítor↗

Machine learning-based surrogate models and transfer learning for derivative free optimization of HT-PEM fuel cells

Widespread adoption of high-temperature polymer electrolyte membrane electrochemical systems, such as fuel cells (HT-PEMFCs), requires models and computational tools for accurate optimization and guiding new materials for enhancing performance and durability. In this contribution, knowledge-based modelling and data-driven modelling are combined using Few-Shot Learning and implementing an Automated Machine Learning framework for the generation of Machine Learning-based surrogate models. Applicability of the resulting model for derivative-free optimization is demonstrated. Additionally, a way of considering extrapolation in the optimization task is presented. Results show that although extrapolation is needed to achieve better solutions during optimization, it can be monitored and managed. As a result, tuning the electrode ionomer binder's properties, such as ionic conductivity, in the fuel cell represents a promising pathway for improving HT-PEMFC performance.

08 HYDROGEN↗

DeepAndes: A Self-Supervised Vision Foundation Model for Multispectral Remote Sensing Imagery of the Andes

By mapping sites at large scales usingremotely sensed data, archaeologists can generate unique insights into long-term demographic trends, interregional social networks, and human adaptations in the past. Remote sensing surveys complement field-based approaches, and their reach can be especially great when combined with deep learning and computer vision techniques. However, conventional supervised deep learning methods face challenges in annotating fine-grained archaeological features at scale. In addition, while recent vision foundation models have shown remarkable success in learning large-scale remote sensing data with minimal annotations, most off-the-shelf solutions are designed for RGB images rather than multispectral satellite imagery, such as the eight-band data used in our study. In this article, we introduce DeepAndes, a transformer-based vision foundation model trained on three million multispectral satellite images, specifically tailored for Andean archaeology. DeepAndes incorporates a customized DINOv2 self-supervised learning algorithm optimized for eight-band multispectral imagery, marking the first foundation model designed explicitly for the Andes region. We evaluate its image understanding performance through imbalanced image classification, image instance retrieval, and pixel-level semantic segmentation tasks. Our experiments show that DeepAndes achieves superior F1 scores, mean average precision, and Dice scores in few-shot learning scenarios, significantly outperforming models trained from scratch or pretrained on smaller datasets. This underscores the effectiveness of large-scale self-supervised pretraining in archaeological remote sensing.

Guo, Junlin [Vanderbilt Univ., Nashville, TN (Unit↗

Deep Transfer Learning With Field-Based Measurements for Large Area Classification

Classification of Electro-Optical (EO) datasets using Deep Neural Networks (DNNs) has lead to high-performance supervised learning algorithms. However, DNNs require a large amount of labeled data for training which often have limited availability in ecological studies. Up-to-date classification of vegetation in sensitive Arctic ecosystems continue to be a challenge. In an ecosystem undergoing rapid change, capturing the dynamics of vegetation requires the existing maps of vegetation (such as Alaska Existing Vegetation Type (AKEVT), circa 2000) to be updated based on frequent field based observation of vegetation. A method is needed to transfer the knowledge gained from field-collected observations to a larger area using DNNs. Transfer learning is a machine learning technique where a model trained on one task is re-purposed on another similar task. This paper seeks to train DNNs using field-collected observations and apply transfer learning to apply the knowledge gained to update existing vegetation map at larger scale. We test two DNN methods, (1) a deep multilayer perceptron (MLP) model and (2) siamese MLP network that uses a structure to rank similarity between inputs and can be used for training datasets with few samples and show good performance with limited datasets (e.g. few-shot learning). The results show ∼90% accuracy (using the field observations for evaluation) when transfer learning is applied to a siamese network, compared to ∼45% accurate when a MLP is trained on the AKEVT and evaluated on the field observations. The approach show promise for improving and update the existing vegetation maps over large areas using limited field-based observations.

Langford, Zach↗

An Agenda for Multimodal Foundation Models for Earth Observation

Archives of remote sensing (RS) data are increasing swiftly as new sensing modalities with enhanced spatiotemporal resolution become operational. While promising new breakthroughs, the sheer volume of RS archives stretches the limits of human analysts and existing AI tools, as most models are: i) limited to single data modalities; ii) task-specific; iii) heavily reliant on labeled data. The emerging Foundation Models (FMs) have the potential to address these limitations. Trained on vast unlabeled datasets through self-supervised learning, FMs enable generic feature extraction that facilitate specialization to a wide variety of downstream tasks. This paper describes a vision towards an FM for multimodal Earth Observation data (FM4EO), discussing key building blocks and open challenges. We put particular emphasis on multimodal reasoning, a topic underexplored in EO. Our ultimate goal is a practical path toward FM4EO with capacity to unlock breakthroughs in few-shot learning scenarios, multimodal geographic knowledge integration, synthesis, and hypothesis generation.

Ambrozio Dias, Philipe↗

PemNet: A Transfer Learning-Based Modeling Approach of High-Temperature Polymer Electrolyte Membrane Electrochemical Systems

Widespread adoption of high-temperature electrochemical systems such as polymer electrolyte membrane fuel cells (HT-PEMFCs) requires models and computational tools for accurate optimization and guiding new materials for enhancing fuel cell performance and durability. Furthermore, while robust and better suited for extrapolation, knowledge-based modeling has limitations as it is time-consuming and requires information about the system that is not always available (e.g., material properties and interfacial behavior between different materials). Data-driven modeling, on the other hand, is easier to implement but often necessitates large datasets that could be difficult to obtain. In this contribution, knowledge-based modeling and data-driven modeling are combined by implementing a few-shot learning (FSL) approach. A knowledge-based model originally developed for a HT-PEMFCs was used to generate simulated data (887,735 points) and used to pretrain a neural network source model tuned via a genetic algorithm-based AutoML. Then, experimental datasets from HT-PEMFCs with different materials and operating conditions (~50 points each) were used to train six target models via FSL. Models for the unseen data reached high accuracies in all cases (rRMSE < 10%).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

A Preliminary Study on the Feasibility of Large Language Models for Detecting Micro-Behaviors Among Team Members in Space Missions

Large-language models (LLMs) have been recently used for spoken language understanding (SLU) to infer meaning and semantics from speech in tasks such as speaker intent and sentiment classification. Due to being trained on large amounts of data, and their ability to understand context and relationships between words, LLMs are competent, enabling them to generalize across tasks without requiring many task-specific training samples. This research examines the feasibility of few-shot learning in LLMs for detecting subtle, brief, and possibly unconscious interactions between team members, called ``micro-behaviors," and provides insights into the appropriate design of LLMs for this task. Our data came from 5 teams participating in a 45-day mission at the US National Aeronautics and Space Administration’s (NASA) Human Exploration Research Analog (HERA). More specifically we used data collected from team interaction battery (TIB) tasks teams performed five times in-mission which comprise an average 1.5 hours of conversation data per day. Micro-behaviors were coded according to an adapted version of Smith & Griffins (2022) theoretical framework in terms of Violation (i.e., presence of valenced behavior, uplifting/positive or discouraging/negative), Intensity (i.e., force of behavior in terms of how uplifting or discouraging is the behavior), and Intent (i.e., motive of the behavior in terms of whether it was deliberate or unintentional). We explore the ability of LLMs to detect the presence and intensity of micro-behaviors. We examine employing and fine-tuning readily available LLMs (i.e., RoBERTa, DistilBERT), as well as prompting state-of-the-art sequence classification models (i.e., Llama-2, Llama-3). In a total of 13,058 conversational turns (17.8% uplifting, 3.3% discouraging, 75.76% neutral, 3.14% nulls), we compute the macro F1-score of the 3-way micro-behavior classification task (i.e., classifying among uplifting, discouraging, and neutral; 33% chance). Results indicate that the RoBERTa model achieves a F1-score of 36.2% (uplift: 43.3% precision (P), 15.1% recall (R); discourage: 20% P, 0.5% R). These results significantly improve when we augment the data via paraphrasing in the RoBERTa model, reaching a 41.2% macro F1-score (uplift: 37.7% P, 86.3% R; discourage: 3.5% P, 1.8% R). Finally, the Llama-2 model with 3-shot prompting yields 38% macro F1-score (uplift: 28.7% P, 20% R; discourage: 7.2% P, 18% R), which is slightly better compared to the RoBERTa model without data augmentation, highlighting the effectiveness of sequence classification models in detecting minority classes with a small sample size. Findings indicate that LLMs hold potential to detect subtle behaviors in conversations, which could be valuable in assessing team behavior in space exploration missions. Future studies will evaluate the performance of different LLM prompting strategies or fine-tuning methods.

Ankush Raut↗

Text Mining for Process–Structure–Properties Relationships in Metals

With the advent of large language models (LLMs), the vast unstructured text within millions of academic papers is increasingly accessible for materials discovery—although significant challenges remain. While LLMs offer promising few- and zero-shot learning capabilities, particularly valuable in the materials domain where expert annotations are scarce, general-purpose LLMs often fail to address key materials-specific queries without further adaptation. To bridge this gap, fine-tuning LLMs on human-labeled data is essential for effective structured knowledge extraction (Liu in The Importance of Human-Labeled Data in the Era of LLMs, 2023). Here, in this study, we introduce a novel annotation schema designed to extract generic process–structure–properties relationships from scientific literature. We demonstrate the utility of this approach using a dataset of 128 abstracts, with annotations drawn from two distinct domains: high-temperature materials (Domain I) and uncertainty quantification in simulating materials microstructure (Domain II). Initially, we developed a conditional random field (CRF) model based on MatBERT—a domain-specific BERT variant—and evaluated its performance on Domain I. Subsequently, we compared this model with a fine-tuned LLM (GPT-4o from OpenAI) under identical conditions. Our results indicate that fine-tuning LLMs can significantly improve entity extraction performance over the BERT-CRF baseline on Domain I. However, when additional examples from Domain II were incorporated, the performance of the BERT-CRF model became comparable to that of the GPT-4o model. These findings underscore the potential of our schema for structured knowledge extraction and highlight the complementary strengths of both modeling approaches.

Materials science↗

Large language models for transportation research: Methodologies, state of the art, and future opportunities

The rapid rise of large language models (LLMs) is transforming transportation research, with significant advancements emerging between 2023 and 2025, a period marked by the inception and swift growth of adopting and adapting LLMs for various transportation applications. Despite these significant advancements, however, a systematic review and synthesis of the existing literature remains lacking. This paper aims to fill this gap by providing a comprehensive review of the methodologies and applications of LLMs in transportation. We explore key applications, including autonomous driving, travel behavior prediction, and general transportation-related queries, alongside LLM methodologies such as zero- or few-shot learning, prompt engineering, and fine-tuning. From the review, critical research gaps are identified. From the methodological perspective, many of the research limitations can be addressed by integrating LLMs with existing tools and refining LLM architectures. From the application perspective, research opportunities for LLMs to address various transportation challenges are also explored. By synthesizing these findings, this review not only presents the state-of-the-art LLM adoption and adaptation in transportation, but also proposes future research directions as well as insights and recommendations for policymakers and practitioners, paving the way for greater LLM-driven research innovations in transportation in the future.

42 ENGINEERING↗