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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Mixed Delay/Nondelay Embeddings Based Neuromorphic Computing with Patterned Nanomagnet Arrays

Patterned nanomagnet arrays (PNAs) have been shown to exhibit a strong geometrically frustrated dipole interaction. Some PNAs have also shown emergent domain wall dynamics. Previous works have demonstrated methods to physically probe these magnetization dynamics of PNAs to realize neuromorphic reservoir systems that exhibit chaotic dynamical behavior and high-dimensional nonlinearity. These PNA reservoir systems from prior works leverage echo state properties and linear/nonlinear short-term memory of component reservoir nodes to map and preserve the dynamical information of the input time-series data into nondelay spatial embeddings. Such mappings enable these PNA reservoir systems to imitate and predict/forecast the input time series data. However, these prior PNA reservoir systems are based solely on the nondelay spatial embeddings obtained at component reservoir nodes. As a result, they require a massive number of component reservoir nodes, or a very large spatial embedding (i.e., high-dimensional spatial embedding) per reservoir node, or both, to achieve acceptable imitation and prediction accuracy. These requirements reduce the practical feasibility of such PNA reservoir systems. To address this shortcoming, we present a mixed delay/nondelay embeddings-based PNA reservoir system. Our system uses a single PNA reservoir node with the ability to obtain a mixture of delay/nondelay embeddings of the dynamical information of the time-series data applied at the input of a single PNA reservoir node. Our analysis shows that when these mixed delay/nondelay embeddings are used to train a perceptron at the output layer, our reservoir system outperforms existing PNA-based reservoir systems for the imitation of NARMA 2, NARMA 5, NARMA 7, and NARMA 10 time series data, and for the short-term and long-term prediction of the Mackey Glass time series data.

Ti, Changpeng↗
DOE OSTI2025

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models

Abstract We evaluate the ability of machine learning to predict whether a hypothetical crystal structure can be synthesized and explain those predictions to scientists. Fine‐tuned large language models (LLMs) trained on a human‐readable text description of the target crystal structure perform comparably to previous bespoke convolutional graph neural network methods, but better prediction quality can be achieved by training a positive‐unlabeled learning model on a text‐embedding representation of the structure. An LLM‐based workflow can then be used to generate human‐readable explanations for the types of factors governing synthesizability, extract the underlying physical rules, and assess the veracity of those rules. These explanations can guide chemists in modifying or optimizing non‐synthesizable hypothetical structures to make them more feasible for materials design.

Kim, Seongmin [Department of Chemical and Biologic↗
DOE OSTI2025

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models

Abstract We evaluate the ability of machine learning to predict whether a hypothetical crystal structure can be synthesized and explain those predictions to scientists. Fine‐tuned large language models (LLMs) trained on a human‐readable text description of the target crystal structure perform comparably to previous bespoke convolutional graph neural network methods, but better prediction quality can be achieved by training a positive‐unlabeled learning model on a text‐embedding representation of the structure. An LLM‐based workflow can then be used to generate human‐readable explanations for the types of factors governing synthesizability, extract the underlying physical rules, and assess the veracity of those rules. These explanations can guide chemists in modifying or optimizing non‐synthesizable hypothetical structures to make them more feasible for materials design.

Kim, Seongmin [Department of Chemical and Biologic↗
DOE OSTI2026

Michel Electron Selection with SPINE for DUNE Far Detector Simulation

Michel electrons are a valuable input for particle detector calibration due to their consistent kinetic energy distribution. This report details the evaluation of a Michel electron identification method's application to simulated data from the DUNE (Deep Underground Neutrino Experiment) far detector. This method, which relies on the neural network-based particle classification software SPINE (Scalable Particle Imaging with Neural Embeddings), was developed and calibrated using simulated data for the SBND (Short-Baseline Neutrino Detector) experiment before being applied to simulated DUNE data from a 1x2x6 subset of far detector modules.

Wilson, Dante [Colorado State U.]↗
DOE OSTI2025

Nondestructive Evaluation of Concrete: Elastic Property Imaging Through Full-Waveform Inversion

Concrete is a vital material in construction—especially in the nuclear industry, where it is used in critical structures such as containment vessels. Over time, concrete can degrade due to harsh operational and environmental conditions, necessitating that its elastic properties be accurately evaluated to ensure structural integrity and safety. Traditional nondestructive evaluation methods such as ultrasound-based techniques often rely on simplifying assumptions that may not hold true for concrete. This paper presents an advanced ultrasound-based method that uses elastic full-waveform inversion (EFWI) to create detailed images of concrete’s mechanical properties. By accurately modeling wave behaviors such as scattering and reflection, we aim to overcome the limitations of conventional ultrasonic-based methods. In this work, the imaging problem involved reconstructing the various elastic properties of a heterogenous concrete block with three steel rebars embedded in it. The ultrasonic measurements were synthetically generated from multiple sources and receivers, and the reconstruction process was performed using a gradient-based optimization algorithm. Our approach leveraged EFWI to reconstruct high-resolution images of the pressure wave speed, shear wave speed, and density. Multiple misfit functions—including L2-norm, cross-correlation (CC), and L1-norm—combined with total variation (TV) regularization and parameter constraints using a Sigmoid function—were explored for the reconstruction. The results demonstrated that using the L1-norm misfit function in conjunction with TV regularization and Sigmoid constraints significantly improved the reconstruction quality in comparison to traditional methods. This approach provided clearer images with fewer artifacts and better captured background heterogeneity. Our findings highlight that, when properly designed, EFWI carries great potential for providing comprehensive, more accurate, and more reliable assessments of concrete conditions, as is crucial for the maintenance and safety of nuclear power plant structures.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A case study in contrastive learning information combination: Application to technical forensics of additive manufacturing filament source identification

Combination of information from disparate data sources into a single decision is a core challenge in many fields, including the field of technical forensics. Technical forensics (TF) utilizes technical characterization of questioned samples to determine properties of that sample; these properties are then used to infer information of forensic interest, such as provenance, age, or attribution. TF is utilized in traditional forensic applications, such as the attribution of material fragments from an explosive, and in nuclear forensic applications, such as the attribution of actinides which have been interdicted out of regulatory control. The challenge of combining information from disparate sources, described alternately by many terms including “Data Fusion” and “Data Integration”, is exacerbated in the technical forensics domain due to at least two factors: the challenge of interpreting each information source singularly, and the relatively small data set sizes available. Extensive literature exists attempting to combine technical forensics information sources, both in manual and automated processes. These attempts are often bespoke to the specific information sources (such as the bi-, tri-, or quad-isotope chart (Moody, Grant, and Hutcheon 2005)), with some emerging examples of simple early- and late- fusion (, respectively). Simultaneous to the information combination efforts described in the previous paragraph, the field of natural language processing attempted (and largely succeeded) in combining information from multiple non-technical information sources. The ecosystem of “multi-modal” language models, which can take text and images as input, and generate text and images as output, became large and diverse by 2025 (Khan et al. 2025). In a generalized sense, many of these methods are trained by learning neural networks which can convert raw text or images into a vector of numbers describing the text or image, hereafter called “embeddings” and the neural networks performing the conversion are called “embedders”. By using a separate embedder for text and images, finding coincident text and images (such as images with their captions), and optimizing the parameters of the embedders such that the embeddings for the text and the image are similar, the field has found a bridge between text and images (Girdhar et al. 2023). It is the contention of the authors of this report that this insight is not limited to text and images but instead can be extended to any modality which can be found coincidently. The subject of the rest of this report is the application of this method to example multi-modal technical forensic data. Some details about the data used in this report are not appropriate for this report, and are included in a companion report (PNNL-38669).

36 MATERIALS SCIENCE↗
DOE OSTI2025

Debiasing Watermarks for Large Language Models via Maximal Coupling

Watermarking language models is essential for distinguishing between human and machine-generated text and thus maintaining the integrity and trustworthiness of digital communication. Here, we present a novel green/red list watermarking approach that partitions the token set into “green” and “red” lists, subtly increasing the generation probability for green tokens. To correct token distribution bias, our method employs maximal coupling, using a uniform coin flip to decide whether to apply bias correction, with the result embedded as a pseudorandom watermark signal. Theoretical analysis confirms this approach’s unbiased nature and robust detection capabilities. Experimental results show that it outperforms prior techniques by preserving text quality while maintaining high detectability, and it demonstrates resilience to targeted modifications aimed at improving text quality. This research provides a promising watermarking solution for language models, balancing effective detection with minimal impact on text quality.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Experimental Investigation of Steel-Borne Acoustic Pulses for Fault Pinpointing in Pipe-Type Cable Systems: A Scaled-Down Model Approach

Pipe-type cable systems, including high-pressure fluid-filled (HPFF) and high-pressure gas-filled cables, are widely used for underground high-voltage transmission. These systems consist of insulated conductor cables within steel pipes, filled with pressurized fluids or gases for insulation and cooling. Despite their reliability, faults can occur due to insulation degradation, thermal expansion, and environmental factors. As many circuits exceed their 40-year design life, efficient fault localization becomes crucial. Fault location involves prelocation and pinpointing. Therefore, a novel pinpointing approach for pipe-type cable systems is proposed, utilizing accelerometers mounted on a steel pipe to capture fault-induced acoustic signals and employing the time difference of arrival method to accurately pinpoint the location of the fault. The experimental investigations utilized a scaled-down HPFF pipe-type cable system setup, featuring a carbon steel pipe, high-frequency accelerometers, and both mechanical and capacitive discharge methods for generating acoustic pulses. The tests evaluated the propagation velocity, attenuation, and pinpointing accuracy with the pipe in various embedment conditions. The experimental results demonstrated accurate fault pinpointing in the centimeter range, even when the pipe was fully embedded, with the acoustic pulse velocities aligning closely with the theoretical values. These experimental investigation findings highlight the potential of this novel acoustic pinpointing technique to improve fault localization in underground systems, enhance grid reliability, and reduce outage duration. Further research is recommended to validate this approach in full-scale systems.

Moutassem, Zaki↗
DOE OSTI2024

Molecular Vision - Multimodal, multitask retrieval of molecular structure from measured signatures for reference-free compound identification

We are currently at risk of generating false conclusions based on limited methods to identify small molecules in biological systems and in chemical forensics. By definition, the chemical structures of novel small molecules have not been determined, let alone measured or synthesized. Currently, unambiguous structure determination of small molecules is constrained by the time and effort needed to isolate compounds and perform de novo structure elucidation using laboratory-based methods, significantly extending the time to inform mitigation strategies. To address this gap, we have developed a deep learning approach to directly map molecular structure to experimental signatures. We aim to unify measurement technologies employed in untargeted small molecule identification studies—such as infrared (IR) spectrometry, tandem mass spectrometry (MS/MS), ion mobility spectrometry-derived collision cross section (CCS)—through use of a multimodal, multitask deep learning architecture. Where existing methods require direct generation of information-rich spectra and/or properties, an inherently difficult task, we will simplify molecular signature-based identification by posing the problem as a recognition or retrieval task. The model is thus presented with relevant endpoints – structure and one or more molecular signatures – and need only determine whether they are semantically related. Thus, our approach offers the following advantages over existing techniques: (i) circumvents difficulties associated with direct generation of molecular signatures from structure and structure from signatures; (ii) incorporates multiple molecular signatures simultaneously, as available, to support identification; and (iii) enables rapid computation of structural embeddings toward broad coverage of known chemical space. Taken together, the approach removes the need to explicitly obtain or compute reference spectra, representing a powerful method for compound identification that requires only experimentally observed signatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Leveraging Natural Language Processing and Generative Models in Molecular Chemistry: Property Prediction and Novel Compound Generation

The accurate prediction of molecular properties is important for the rational design and the advancement of green chemistry and sustainable materials research. However, the predictive power of traditional computational chemistry methods is limited due to computational restrictions. Here, in this study, we examine an alternative approach to the accurate prediction of properties of organic compounds: natural language processing (NLP)-based molecular embedding. Using viscosity, partition coefficient (log P), and enthalpy of vaporization as test properties through a survey of comprehensive datasets comprising 5695 data points for viscosity, 25 870 data points for log P, and 2296 data points for enthalpy of vaporization. These are important properties for the design of greener, safer, and sustainable chemical processes. Models were trained using NLP methods such as Mol2vec and fine-tuned ChemBERTa, and results were compared with traditional input featurization techniques such as Morgan fingerprints and quantum chemistry derived sigma profiles and DFT features. Among the various machine learning models, Mol2vec demonstrated superior predictive capabilities, achieving the highest correlation coefficient (R 2 = 0.945) and lowest RMSE (0.106 mPa s) for viscosity, as well as high accuracy for log P and enthalpy of vaporization predictions. These findings establish the Mol2vec featurization technique, graph-convolutional neural networks (GCNN), and fine-tuned ChemBERTa model as powerful tools for predictive modeling of organic compounds properties, offering a significant improvement over previously used featurization techniques and opening up strategies for very-high-throughput computational screening. Finally, we integrated ML models with hybrid language-model-based generative adversarial networks (LM-GAN) to generate novel molecular sequences with desirable properties for different research applications. The ability to computationally design solvents with lower viscosity, lower log P, and lower enthalpy of vaporization offers a data-driven route to accelerating the discovery of sustainable alternatives to traditionally toxic solvents.

ChemBERTa↗
DOE OSTI2025

Attention-based functional-group coarse-graining: a deep learning framework for molecular prediction and design

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML training. In this study, we report a data-efficient, deep-learning framework for molecular discovery that integrates a coarse-grained functional-group representation with a self-attention mechanism to capture intricate chemical interactions. Our approach exploits group-contribution concepts to create a graph-based intermediate representation of molecules, serving as a low-dimensional embedding that substantially reduces the data demands typically required for training. Using a self-attention mechanism to learn the subtle but highly relevant chemical context of functional groups, the method proposed here consistently outperforms existing approaches for predictions of multiple thermophysical properties. In a case study focused on adhesive polymer monomers, we train on a limited dataset comprising only 6,000 unlabeled and 600 labeled monomers. The resulting chemistry prediction model achieves over 92% accuracy in forecasting properties directly from SMILES strings, exceeding the performance of current state-of-the-art techniques. Furthermore, the latent molecular embedding is invertible, enabling the design pipeline to automatically generate new monomers from the learned chemical subspace. We illustrate this functionality by targeting several properties, including high and low glass transition temperatures (Tg), and demonstrate that our model can identify new candidates with values that surpass those in the training set. The ease with which the proposed framework navigates both chemical diversity and data scarcity offers a promising route to accelerate and broaden the search for functional materials.

Han, Ming [Univ. of Chicago, IL (United States)]↗
DOE OSTI2024

Temporal and spatial characterization of a thermogenic, fault-controlled gas hydrate system, Woolsey Mound, Gulf of Mexico

Woolsey Mound, located at Mississippi Canyon Lease Block 118 (MC118), is the site of the Gulf of Mexico hydrate research consortium’s seafloor observatory, where gas hydrates outcrop at the seafloor. The presence of gas hydrates in the mound is confirmed directly by coring and indirectly by 3D seismic reflection data. Craters, pockmarks, chemosynthetic communities, and authigenic carbonates populate the seafloor at Woolsey Mound. Each crater is characterized by a network of shallow crestal faults that connect the hydrate mound to the underlying allochthonous salt body. We characterize the temporal and spatial evolution of gas hydrates at Woolsey Mound under natural perturbations using four collocated 3D seismic reflection data sets that span over 14 years. Data acquisition differences embedded in the data sets arising from variation in geometry, sample rate, and phase are minimized using the “cross-equalization” method. Our results indicate that hydrate formation and dissociation vary temporally and spatially in close connection to the shallow crestal faults. Evidence of gas hydrate dissociation is observed over a period of three years (2000–2003), where major dissociation occurred along the southern portion of the crestal fault in the southeast crater. The dissociation is less prominent in the southwest crater. Evidence of methane venting is observed between 2000 and 2010, which is mostly concentrated in the southeast crater. The residual amplitude anomalies observed between 2000 and 2014 in the mound are mostly positive, implying that the methane venting had increased significantly. The positive anomalies are correlated with the methane seepage recorded in 2011. Our results indicate the evolution of a fault-controlled gas hydrate system in the northern Gulf of Mexico, which would aid in assessing its impact on the seafloor.

Geochemistry & Geophysics↗
DOE OSTI2025

Pulsed Infrared Thermography Nondestructive Imaging of SiC-SiC f Composite Cladding Architectures; Understanding the Performance of SiC-SiC f Composite Cladding Architectures with Cr Coating in Normal Operating and Accident Conditions in LWRs and Advanced Reactors

SiC-SiC f composites, consisting of silicon carbide fibers embedded in a silicon carbide matrix, are advanced materials with high thermal conductivity, temperature stability, and resistance to radiation damage. Traditional methods for quality control of fabricated SiC-SiC f composites involve nondestructive evaluation (NDE) with X-ray computed tomography (XCT). However, XCT imaging of typical SiC-SiC f structures for cladding applications can involve several hours. In this project, we investigate an alternative approach to NDE of SiC-SiC f composites that involves rapid (on the order of seconds) imaging with Pulsed infrared thermography (PIT). PIT images of a planar SiC-SiC f specimen show the structure of the surface monolith layer and internal SiC f structures. The capability of PIT imaging in visualizing SiC f structures is qualitatively confirmed by observing similarity in the PIT and X-ray transmission images of the same specimen. Computer vision analysis of defects in the PIT image of the monolith was performed with thresholding followed by topological structural analysis that computed geometric descriptors, including major/minor axes of fitted ellipses, area, perimeter, Feret diameter, circularity, roundness, and solidity.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Embedded 3D printing of isotropically enhanced lattice structure with programmable elasticity via three-dimensional fiber alignment

Engineered composites with fiber orientation in a complete three-dimensional (3D) context are highly desired for maximizing structural performance as they mimic the well-organized fiber arrangement in natural composites. However, most fabrication techniques lack the capability for through-plane (z-axis) alignment, limiting the possibility for structural design and performance optimization. In this study, we present an embedded 3D printing approach that enables complete 3D fiber alignment, including region-specific alignment control along the through-plane direction. Our method utilizes the extrusion and suspension of composite inks within a supporting matrix. By regionally adjusting the ink extrusion rate and nozzle translation rate, we locally manipulated the fiber arrangement within the composite 3D architecture. Here, we demonstrate that the 3D alignment of carbon fibers in a structural composite significantly enhances both mechanical properties and thermal conductivity in the in-plane and through-plane directions. Furthermore, by strategically arranging regional fiber orientations within micro-architected materials, we fabricated metamaterial engineered composites with programmable anisotropy ratio and directional moduli.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Molecularly engineered ZnO–carbon nanosheets from fumaric acid precursors for efficient photocatalytic water purification

The photocatalytic breakdown of organic contaminants is crucial for the development of water purification technology. Zinc oxide (ZnO) is an extensively researched photocatalyst; however, its efficacy is hindered by rapid charge recombination and limited utilization of UV irradiation. Resolving these issues necessitates integrating ZnO with conductive carbon phases via scalable, low-temperature synthesis. We provide a molecularly designed sol–gel method that converts zinc–fumarate coordination networks into two-dimensional ZnO–carbon nanosheets utilizing solely aqueous precursors and mild annealing temperatures (400–600 °C). This method utilizes fumaric acid as a dicarboxylate linker and polyvinylpyrrolidone (PVP) as a structural carbon source to produce ultrathin wurtzite ZnO nanosheets embedded inside an amorphous carbon matrix. The resultant ZnO-C hybrid achieves nearly complete methylene blue degradation within 10 min under UV-A illumination, demonstrating first-order kinetics and outstanding recyclability. Compared with commercial ZnO, the ZnO–C nanosheets exhibit comparable rapid photocatalytic degradation, enhanced adsorption behavior, a porous nanosheet morphology, and an integrated ZnO–carbon interfacial structure. These findings provide a viable molecular-templating approach to fabricating various metal oxide–carbon photocatalysts and underscore substantial enhancements in semiconductor efficacy in eco-friendly water treatment systems.

Ozcan, Muca [ORNL] (ORCID:0000000320020474)↗
DOE OSTI2024

Facial Named Entity Recognition by Attention-Based Graph Convolutional Neural Network

In the realm of facial recognition and analysis, the ability to accurately cluster large datasets of facial images stands as a cornerstone for various applications, ranging from security surveillance to user biometric identification. This project evolves a novel approach to facial data clustering by embedding facial images into a high-dimensional vector space using an advanced embedding model trained on separate data and assumes a graph-like structure on the high-dimensional vectors. We find our method works significantly better than common shallow methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Visually undistorted thin film electronic devices

Visually undistorted thin film electronic devices are provided. In one embodiment, a method for producing a thin-film electronic device comprises: opening a scribe in a stack of thin film material layers deposited on a substrate to define an active region and an inactive region of the thin-film electronic device, the stack comprising at least one active semiconductor layer. The active region comprises a non-scribed area of the stack and the inactive region comprises a region of the stack where thin film material was removed by the scribe. The method further comprises depositing at least one scribe fill material into a gap opened by the scribe. The scribe fill material has embedded therein one or more coloring elements that alter an optical characteristics spectrum of the inactive region to obtain an optical characteristics spectrum of the active region within a minimum perceptible difference for an industry defined standard observer.

Hammond, Scott R.↗
DOE OSTI2024

Analytic Neural Network Gaussian Process Enabled Chance-Constrained Voltage Regulation for Active Distribution Systems with PVs, Batteries and EVs

This paper proposes an analytic neural network Gaussian process (NNGP)-based chance-constrained real-time voltage regulation method for active distribution systems with photovoltaics (PVs), batteries, and electric vehicles (EVs). NNGP can utilize historical measurement data to achieve real-time probabilistic node voltage estimation through Bayesian inference. Then, NNGP is fully analytically embedded into the optimal power flow model to perform voltage regulation and adapt to various topological changes. The uncertainties of voltage estimations are easily considered via the chance constraint, and it has been shown that the adoption of this chance constraint can significantly improve the reliability of voltage regulation under various scenarios. The comparison results with other methods, carried out on a real 759-node distribution system located in western Colorado, U.S., show that the proposed method can achieve accurate voltage estimation across different topologies and reliably perform voltage regulation considering PVs, batteries, and EVs.

active distribution systems↗