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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Infrared-safe energy weighting does not guarantee small nonperturbative effects

Infrared and collinear (IRC) safety has long been used a proxy for robustness when developing new jet substructure observables. This guiding philosophy has been carried into the deep learning era, where IRC-safe neural networks have been used for many jet studies. For graph-based neural networks, the most straightforward way to achieve IRC safety is to weight particle inputs by their energies. However, energy-weighting by itself does not guarantee that perturbative calculations of machine-learned observables will enjoy small nonperturbative corrections. Here, in this paper, we demonstrate the sensitivity of IRC-safe networks to nonperturbative effects, by training an energy flow network (EFN) to maximize its sensitivity to hadronization. We then show how to construct Lipschitz energy flow networks (L-EFNs), which are both IRC safe and relatively insensitive to nonperturbative corrections. We demonstrate the performance of L-EFNs on generated samples of quark and gluon jets, and showcase fascinating differences between the learned latent representations of EFNs and L-EFNs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1999

Systems Engineering Design Via Experimental Operation Research: Complex Organizational Metric for Programmatic Risk Environments (COMPRE)

Unique and innovative graph theory, neural network, organizational modeling, and genetic algorithms are applied to the design and evolution of programmatic and organizational architectures. Graph theory representations of programs and organizations increase modeling capabilities and flexibility, while illuminating preferable programmatic/organizational design features. Treating programs and organizations as neural networks results in better system synthesis, and more robust data modeling. Organizational modeling using covariance structures enhances the determination of organizational risk factors. Genetic algorithms improve programmatic evolution characteristics, while shedding light on rulebase requirements for achieving specified technological readiness levels, given budget and schedule resources. This program of research improves the robustness and verifiability of systems synthesis tools, including the Complex Organizational Metric for Programmatic Risk Environments (COMPRE).

Mog, Robert A.↗
DOE OSTI2024

Identifying Sample Provenance From SEM/EDS Automated Particle Analysis via Few-Shot Learning Coupled With Similarity Graph Clustering

Automated particle analysis (APA) provides a vast amount of compositional data via energy-dispersive X-ray spectroscopy along with size and shape data via scanning electron microscopy for individual particles in a sample. In many instances, APA data are leveraged to support identification of the source of a sample based on the detection of particles of a specific composition. Often, the particles that provide context make up a minuscule portion of the sample. Additionally, the interpretation of complex samples can be difficult due to the diversity of compositions both in the mixture and within a particle. In this work, we demonstrate a method to compute and cluster similarity graphs that describe inter-particle relationships within a sample using a multi-modal few-shot learning neural network. Here, as a proof-of-concept, we show that samples known to have been exposed to gunshot residue can be distinguished from samples occasionally mistaken for gunshot residue. Our workflow builds upon standard APA techniques and data processing methods to unveil additional information in a readily interpretable and quantitatively comparable format.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Quantum graph learning and algorithms applied in quantum computer sciences and image classification

Graph and network theory play a fundamental role in quantum computer sciences, including quantum information and computation. Random graphs and complex network theory are pivotal in predicting novel quantum phenomena, where entangled links are represented by edges. Quantum algorithms have been developed to enhance solutions for various network problems, giving rise to quantum graph computing and quantum graph learning (QGL). Here, in this review, we explore graph theory and graph learning methods as powerful tools for quantum computers to generate efficient solutions to problems beyond the reach of classical systems. We delve into the development of quantum complex network theory and its applications in quantum computation, materials discovery, and research. We also discuss quantum machine learning (QML) methodologies for effective image classification using qubits, quantum gates, and quantum circuits. Additionally, the paper addresses the challenges of QGL and algorithms, emphasizing the steps needed to develop flexible QGL solvers. This review presents a comprehensive overview of the fields of QGL and QML, highlights recent advancements, and identifies opportunities for future research.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Intelligent Experiments Through Real-time AI: Fast Data Processing and Autonomous Detector Control for sPHENIX and Future EIC Detectors (Final Report)

The overall vision of this project was to integrate real-time artificial intelligence (AI) directly into the data acquisition and detector-control systems of nuclear physics experiments, including both fast online event selection and an autonomous detector-control feedback loop. The work carried out under the award focused on the fast online event-selection half of that vision: the efficient recording of low-momentum heavy-flavor (HF) hadron decays in proton-proton collisions at the sPHENIX experiment at the Relativistic Heavy Ion Collider (RHIC)—an observable that requires fast tracking and topological trigger selection not previously demonstrated at RHIC, and that is essential for QCD studies at future facilities such as the Electron-Ion Collider (EIC). The autonomous detector-control (GPU-based feedback) component named in the project title remained a design concept and was not implemented under this award. The Massachusetts Institute of Technology (MIT) group led the offline simulation and data processing needed to train the machine-learning (ML) models, the translation of trained models to Field-Programmable Gate Array (FPGA) firmware using the hls4ml framework, and the physics validation of heavy-flavor reconstruction. Over the award period, the team developed and hardware-tested the principal components of an AI-based heavy-flavor trigger on simulated and recorded sPHENIX tracker data: a software Bipartite Graph Attention Network (BiGAT) trigger model reaching > 95% signal efficiency at 99% background rejection; an FPGA-native hit clusterizer matching the offline clustering; smaller networks synthesized to FPGA within the required sub-10 µs latency; and an assembled decoder–clusterizer–inference firmware chain exercised on the FELIX readout board. A complete, fully integrated hardware demonstrator was not finished within the award period. This report documents the project goals, the MIT group’s contributions, the technical accomplishments, and the outlook toward applications at the future EIC ePIC detector.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Harnessing distributed GPU computing for generalizable graph convolutional networks in power grid reliability assessments

Although machine learning (ML) has emerged as a powerful tool for rapidly assessing grid contingencies, prior studies have largely considered a static grid topology in their analyses. This limits their application, since they need to be re-trained for every new topology. Here, this paper explores the development of generalizable graph convolutional network (GCN) models by pre-training them across a range of grid topologies and contingency types. We found that a GCN model with auto-regressive moving average (ARMA) layers with a line graph representation of the grid offered the best predictive performance in predicting voltage magnitudes (VM) and voltage angles (VA). We introduced the concept of phantom nodes to consider disparate grid topologies with a varying number of nodes and lines. For pre-training the GCN ARMA model across a variety of topologies, distributed graphics processing unit (GPU) computing afforded us significant training scalability. The predictive performance of this model on grid topologies that were part of the training data is substantially better than the direct current (DC) approximation. Although direct application of the pre-trained model to topologies that are not part of the grid is not particularly satisfactory, fine-tuning with small amounts of data from a specific topology of interest significantly improves predictive performance. In general, this paper highlights the feasibility of training large-scale GNN models to assess the reliability of power grids by considering a wide variety of grid topologies and contingency types. With the advent of foundational models in ML and the exponential increase in GPU computing clusters, generalizable ML models will significantly enhance how utilities manage power systems and make decisions in real-time or near-real-time.

24 - POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

AI‐Driven Defect Engineering for Advanced Thermoelectric Materials

Thermoelectric materials offer a promising pathway to directly convert waste heat to electricity. However, achieving high performance remains challenging due to intrinsic trade-offs between electrical conductivity, the Seebeck coefficient, and thermal conductivity, which are further complicated by the presence of defects. This review explores how artificial intelligence (AI) and machine learning (ML) are transforming thermoelectric materials design. Advanced ML approaches including deep neural networks, graph-based models, and transformer architectures, integrated with high-throughput simulations and growing databases, effectively capture structure-property relationships in a complex multiscale defect space and overcome the “curse of dimensionality”. This review discusses AI-enhanced defect engineering strategies such as composition optimization, entropy and dislocation engineering, and grain boundary design, along with emerging inverse design techniques for generating materials with targeted properties. Finally, it outlines future opportunities in novel physics mechanisms and sustainability, highlighting the critical role of AI in accelerating the discovery of thermoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Cluster expansion by transfer learning for phase stability predictions

Recent progress towards universal machine-learned interatomic potentials holds considerable promise for materials discovery. Yet the accuracy of these potentials for predicting phase stability may still be limited. In contrast, cluster expansions provide accurate phase stability predictions but are computationally demanding to parameterize from first principles, especially for structures of low dimension or with a large number of components, such as interfaces or multimetal catalysts. We overcome this trade-off via transfer learning. Using Bayesian inference, we incorporate prior statistical knowledge from machine-learned and physics-based potentials, enabling us to sample the most informative configurations and to efficiently fit first-principles cluster expansions. Furthermore, this algorithm is tested on Pt:Ni, showing robust convergence of the mixing energies as a function of sample size with reduced statistical fluctuations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Machine learning guided search for energetically favorable metal borocarbide ternary compounds

In this work, we employ machine-learning (ML) combined with first principles calculations to efficiently search for the energetically favorable metal borocarbide (M-B-C) ternary compounds with M being the group 1–3 metal elements. Using a crystal graph convolutional neural network (CGCNN) ML approach followed by first-principles calculations, we predicted 47 energetically favorable stable and metastable ternary Na-B-C, Ca-B-C, and La-B-C ternary compounds with their decomposition energy (E d ) below or within 100 meV/atom from the currently known convex hulls. Phonon spectra and electronic structures of the 14 energetically favorable stable structures are also investigated by first-principles calculations. By substituting the metal atoms in the 29 energetically favorable non-equivalent template structures of Na (Ca, La)-B-C with other group 1–3 elements in the periodic table, we further obtain 22 stable structures and 52 metastable structures (E d ≤100 meV/atom with respect to the known convex hulls) for Li-B-C, K-B-C, Rb-B-C, Mg-B-C, Sr-B-C, Ba-B-C, Sc-B-C and Y-B-C ternary compounds. New convex hulls including our newly predicted stable ternary structures and the known stable structures are constructed for the M-B-C systems. The results obtained by our ML guided first-principles calculations enrich our knowledge in the structure and energy landscape of metal borocarbide ternary compounds and provide useful guidance for further experimental synthesis and discovery.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Search for a boosted Higgs boson decaying to bottom quark pairs in association with a W or Z boson in proton-proton collisions at $\sqrt{s}$ = 13TeV

A search is conducted for standard model Higgs bosons with large transverse momentum ($p_\mathrm{T}$) decaying to bottom quark pairs and produced in association with a hadronically decaying W or Z boson at the LHC. The result is based on a dataset of proton-proton collisions at a center-of-mass energy of 13 TeV collected with the CMS detector in 2016$-$2018, corresponding to an integrated luminosity of 138 fb$^{-1}$. Boosted Higgs, W, and Z boson decays are reconstructed using large-radius jets with $p_\mathrm{T}$$\gt$ 450 GeV and identified with heavy-flavor classifiers based on a graph convolutional neural network. The observed signal strength relative to the standard model expectation is $μ$ = 0.72 $^{+0.75}_{-0.71}$ including statistical and systematic uncertainties.

CMS↗
DOE OSTI2025

Search for Stable and Low-Energy Ce–Co–Cu Ternary Compounds Using Machine Learning

Cerium-based intermetallics have garnered significant research attention as potential new permanent magnets. In this study, we explore the compositional and structural landscape of Ce−Co−Cu ternary compounds using a machine learning (ML)- guided framework integrated with first-principles calculations. We employ a crystal graph convolutional neural network (CGCNN), which enables efficient screening for promising candidates, significantly accelerating the material discovery process. With this approach, we predict five stable compounds, Ce 3 Co 3 Cu, CeCoCu 2 , Ce 12 Co 7 Cu, Ce 11 Co 9 Cu, and Ce 10 Co 11 Cu 4 , with formation energies below the convex hull, along with hundreds of low-energy (possibly metastable) Ce−Co−Cu ternary compounds. Firstprinciples calculations reveal that several structures are both energetically and dynamically stable. Notably, two Co-rich low-energy compounds, Ce 4 Co 33 Cu and Ce 4 Co 31 Cu 3 , are predicted to have high magnetizations.

Chemical structure↗
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 OSTI2026

ChemGraph as an agentic framework for computational chemistry workflows

Atomistic simulations are essential in chemistry and materials science but remain challenging to run due to the expert knowledge required for the setup, execution, and validation stages of these calculations. We present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows. ChemGraph leverages graph neural network-based foundation models for accurate yet computationally efficient calculations and large language models (LLMs) for natural language understanding, task planning, and scientific reasoning to provide an intuitive and interactive interface. We evaluate ChemGraph across 13 benchmark tasks and demonstrate that smaller LLMs (GPT-4o-mini, Claude-3.5-haiku, Qwen-2.5-14B) perform well on simple workflows, while more complex tasks benefit from using larger models. Importantly, we show that decomposing complex tasks into smaller subtasks through a multi-agent framework enables GPT-4o to reach perfect accuracy and smaller LLMs to match or exceed single-agent GPT-4o's performance in these benchmarks.

Computational chemistry↗
DOE OSTI2024

Machine learning assisted search for Fe–Co–C ternary compounds with high magnetic anisotropy

We employ a machine learning (ML)-guided framework to explore rare earth free magnetic materials, specifically focusing on Fe–Co–C ternary compounds for potential use in permanent magnets. Utilizing a specifically trained crystal graph convolutional neural network model, we efficiently screen a vast space of nearly a million substitutional structures to select 620 promising structures for further investigation by first-principles calculation. We predict five low-energy metastable Fe–Co–C compounds with formation energy less than 150 meV/atom above the convex hull. These compounds exhibit high magnetization (Js > 1.0 T) and significant magnetic anisotropy (K1 > 1.0 MJ/m3), making them promising candidates for permanent magnet applications. The phonon calculations indicate these compounds are dynamically stable. Our ML-guided framework demonstrates the utility of rapidly identifying novel materials with tailored magnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning

Crystals with complicated geometry are often observed with mixed chemical occupancy among Wyckoff sites, presenting a unique challenge for accurate atomic modeling. Similar systems possessing exact occupancy on all the sites can exhibit superstructural ordering, dramatically inflating the unit cell size. In this work, a crystal graph convolutional neural network (CGCNN) is used to predict optimal atomic decorations on fixed crystalline geometries. This is achieved with a site permutation search (SPS) optimization algorithm based on Monte Carlo moves combined with simulated annealing and basin-hopping techniques. Our approach relies on the evidence that, for a given chemical composition, a CGCNN estimates the correct energetic ordering of different atomic decorations, as predicted by electronic structure calculations. This provides a suitable energy landscape that can be optimized according to site occupation, allowing the prediction of chemical decoration in crystals exhibiting mixed or disordered occupancy, or superstructural ordering. Verification of the procedure is carried out on several known compounds, including the superstructurally ordered clathrate compound Rb8Ga27Sb16 and vacancy-ordered perovskite Cs2SnI6, neither of which was previously seen during the neural network training. In addition, the critical temperature of an order–disorder phase transition in solid solution CuZn is probed with our SPS routines by sampling site configuration trajectories in the canonical ensemble. This strategy provides an accurate method for determining favorable decoration in complex crystals and analyzing site occupation at unprecedented speed and scale.

Chemistry↗
DOE OSTI2025

Machine learning for single-ended event reconstruction in PROSPECT experiment

The Precision Reactor Oscillation and Spectrum Experiment, PROSPECT, was a segmented antineutrino detector that successfully operated at the High Flux Isotope Reactor in Oak Ridge, TN, during its 2018 run. Despite challenges with photomultiplier tube base failures affecting some segments, innovative machine learning approaches were employed to perform position and energy reconstruction, and particle classification. This work highlights the effectiveness of convolutional neural networks and graph convolutional networks in enhancing data analysis. By leveraging these techniques, a 3.3% increase in effective statistics was achieved compared to traditional methods, showcasing their potential to improve analysis performance. Furthermore, these machine learning methodologies offer promising applications for other segmented particle detectors, underscoring their versatility and impact.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Dark Energy Survey Year 3 results: Simulation-based 𝑤CDM inference from weak lensing and galaxy clustering maps with deep learning: Analysis design

Data-driven approaches using deep learning are emerging as powerful techniques to extract non-Gaussian information from cosmological large-scale structure. Here, this work presents the first simulation-based inference (SBI) pipeline that combines weak lensing and galaxy clustering maps in a realistic Dark Energy Survey Year 3 (DES Y3) configuration and serves as preparation for a forthcoming analysis of the survey data. We develop a scalable forward model based on the CosmoGridV1 suite of N-body simulations to generate over one million self-consistent mock realizations of DES Y3 at the map level. Leveraging this large dataset, we train deep graph convolutional neural networks on the full survey footprint in spherical geometry to learn low-dimensional features that approximately maximize mutual information with target parameters. These learned compressions enable neural density estimation of the implicit likelihood via normalizing flows in a ten-dimensional parameter space spanning cosmological 𝑤CDM, intrinsic alignment, and linear galaxy bias parameters, while marginalizing over baryonic, photometric redshift, and shear bias nuisances. To ensure robustness, we extensively validate our inference pipeline using synthetic observations derived from both systematic contaminations in our forward model and independent Buzzard galaxy catalogs. Our forecasts yield significant improvements in cosmological parameter constraints, achieving 2−3× higher figures of merit in the 𝛺 𝑚 − 𝑆 8 plane relative to our implementation of baseline two-point statistics and effectively breaking parameter degeneracies through probe combination. These results demonstrate the potential of SBI analyses powered by deep learning for upcoming Stage-IV wide-field imaging surveys.

Thomsen, A. [Zurich, ETH] (ORCID:0000000203099021)↗