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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

Transferable dispersion-aware machine learning interatomic potentials for multilayer transition metal dichalcogenide heterostructures

Stacking atomically thin transition metal dichalcogenides (TMDs) into heterostructures enables exploration of exotic quantum phases, particularly through twist-angle-controlled moiré superlattices. These structures exhibit novel electronic and optical behaviors driven by atomic-scale structural reconstruction. However, studying such systems with DFT is computationally demanding due to their large unit cells and van der Waals (vdW) interactions between layers. To address this, we develop a transferable neural network potential (NNP) that includes long-range vdW corrections up to 12Å with minimal overhead. Trained on vdW-corrected DFT data for Mo- and W-based TMDs with S, Se, and Te, the NNP accurately models monolayers, bilayers, heterostructures, and their interaction with h-BN substrates. It reproduces equilibrium structures, energy landscapes, phonon dispersions, and matches experimental atomic reconstructions in twisted WS2 and MoS2/WSe2 systems. We demonstrate that our NNP achieves DFT-level accuracy and high computational efficiency, enabling large-scale simulations of TMD-based moiré superlattices both with and without substrates.

materials for energy and catalysis↗

BMINN: Learning chemical potentials and parameters from voltage data for multi-phase battery modeling

Free-energy landscapes and chemical potentials govern the dynamics of phase transitions, transport, and stability in functional materials, yet they remain experimentally inaccessible under realistic operating conditions. Here we introduce a Bayesian model-integrated neural network (BMINN) that embeds physics-based formulations of non-autonomous partial differential-algebraic equations into probabilistic learning. This approach reconstructs hidden thermodynamics directly from macroscopic current-voltage data, providing quantitative access to metastable states, staging transitions, and energy barriers without synchrotron probes. Demonstrated on lithium-graphite electrodes, BMINN recovers full Gibbs free-energy landscapes with fidelity validated against operando X-ray diffraction. The framework generalizes across dynamical regimes, enabling accurate voltage prediction, internal state estimation, and inference of governing parameters. Beyond batteries, BMINN exemplifies a broadly applicable strategy for learning missing physics in multiphase, non-equilibrium systems, offering a new pathway to uncover hidden thermodynamic functions across condensed matter and materials physics.

25 ENERGY STORAGE↗

First Search for Dark-Trident Processes Using the MicroBooNE Detector

We present a first search for dark-trident scattering in a neutrino beam using a dataset corresponding to 7.2 × 10 20 protons on target taken with the MicroBooNE detector at Fermilab. Proton interactions in the neutrino target at the main injector produce π 0 and η mesons, which could decay into dark-matter (DM) particles mediated via a dark photon A ′ . A convolutional neural network is trained to identify interactions of the DM particles in the liquid-argon time projection chamber (LArTPC) exploiting its imagelike reconstruction capability. In the absence of a DM signal, we provide limits at the 90% confidence level on the squared kinematic mixing parameter ϵ 2 as a function of the dark-photon mass in the range 10 ≤ M A ′ ≤ 400 MeV . The limits cover previously unconstrained parameter space for the production of fermion or scalar DM particles χ for two benchmark models with mass ratios M χ / M A ′ = 0.6 and 2 and for dark fine-structure constants 0.1 ≤ α D ≤ 1 . Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Search for pair production of heavy particles decaying to a top quark and a gluon in the lepton+jets final state in proton–proton collisions at $\sqrt{s}=13\,\text {Te}\hspace{-.08em}\text {V}$

A search is presented for the pair production of new heavy resonances, each decaying into a top quark (t) or antiquark and a gluon (g). The analysis uses data recorded with the CMS detector from proton–proton collisions at a center-of-mass energy of 13 TeV at the LHC, corresponding to an integrated luminosity of 138 fb -1 . Events with one muon or electron, multiple jets, and missing transverse momentum are selected. After using a deep neural network to enrich the data sample with signal-like events, distributions in the scalar sum of the transverse momenta of all reconstructed objects are analyzed in the search for a signal. No significant deviations from the standard model prediction are found. Upper limits at 95% confidence level are set on the product of cross section and branching fraction squared for the pair production of excited top quarks in the t* → tg decay channel. The upper limits range from 120 to 0.8 fb for a t* with spin-1/2 and from 15 to 1.0 fb for a t* with spin-3/2. These correspond to mass exclusion limits up to 1050 and 1700 GeV for spin-1/2 and spin-3/2 t* particles, respectively. These are the most stringent limits to date on the existence of t* → tg resonances.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Nested Neural Networks

Report presents analysis of nested neural networks, consisting of interconnected subnetworks. Analysis based on simplified mathematical models more appropriate for artificial electronic neural networks, partly applicable to biological neural networks. Nested structure allows for retrieval of individual subpatterns. Requires fewer wires and connection devices than fully connected networks, and allows for local reconstruction of damaged subnetworks without rewiring entire network.

Baram, Yoram↗

Improving missing transverse momentum estimation with a deep neural network

At hadron colliders, the net transverse momentum of particles that do not interact with the detector (missing transverse momentum, $^→_𝑝$$^{miss}_{T}$) is a crucial observable in many analyses. In the standard model, $^→_𝑝$$^{miss}_{T}$ originates from neutrinos. Many beyond-the-standard-model particles, such as dark matter candidates, are also expected to leave the experimental apparatus undetected. This paper presents a novel deep neural network based $^→_𝑝$$^{miss}_{T}$ estimator, DeepMET, developed by the CMS Collaboration at the LHC. The DeepMET algorithm produces a weight for each reconstructed particle based on its properties. The estimator is based on the negative vector sum of the weighted transverse momenta of all reconstructed particles in an event. Compared with other estimators currently employed by CMS, DeepMET improves the $^→_𝑝$$^{miss}_{T}$ resolution by 10%–30%, shows improvement for a wide range of final states, is easier to train, and is more resilient against the effects of additional proton-proton interactions accompanying the collision of interest.

artificial neural networks↗

First Search for Dark-Trident Processes Using the MicroBooNE Detector

This thesis presents a first search for dark-trident scattering in a neutrino beam using a data set corresponding to $7.2 \times 10^{20}$ protons on target taken with the MicroBooNE detector at Fermilab. Proton interactions in the neutrino target at the Main Injector produce $\pi^0$ and $\eta$ mesons, which could decay into dark matter (DM) particles via a dark photon $A^{\prime}$. A convolutional neural network is trained to identify interactions of the DM particles in the liquid-argon time projection chamber (LArTPC) exploiting its image-like reconstruction capability. In the absence of a DM signal, limits at the $90\%$ confidence level on the squared kinematic mixing parameter $\varepsilon^2$ as a function of the dark-photon mass in the range $10\le M_{A^\prime}\le 400$~MeV are provided. The limits cover previously unconstrained parameter space for the production of fermion or scalar DM particles $\chi$ for two benchmark models with mass ratios $M_{\chi}/M_{A^\prime}=0.6$ and $2$ and for dark fine-structure constants $0.1\le\alpha_D\le 1$.Date of Award1 Aug 2024Original languageEnglishAwarding InstitutionThe University of ManchesterSupervisorStefan Soldner-Rembold (Supervisor) & Justin Evans (Supervisor)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Super-resolution model for overlapping peak detection and improved spatial resolution in high-energy diffraction microscopy

Reconstruction quality in Far-field High-Energy Diffraction Microscopy (FF-HEDM) is limited by the spatial resolution of area detectors and the frequent occurrence of overlapping diffraction spots. To address these challenges, we developed a super-resolution (SR) framework using convolutional neural networks (CNNs) to recreate 2D diffraction peaks at up to ×8 resolution from raw detector data. A specialized simulation tool was created to generate synthetic training datasets with varying degrees of peak overlap. Integrated into the Microstructural Imaging using Diffraction Analysis Software (MIDAS), the SR model improves the spatial accuracy and precision of 3D grain reconstruction by an order of magnitude. This approach provides a robust solution for investigation of complex micromechanical states and material classes where the analysis is limited by the presence of overlapping peaks. Furthermore, the methodology developed here can potentially be extended to other techniques that require sub-pixel accuracy for high-fidelity data analysis.

High-energy diffraction microscopy↗

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↗

Moltensaltpropnet

MoltenSaltPropnet is a physics-informed machine learning framework that aims to predict the thermophysical properties of molten fluoride and chloride salt mixtures, which are crucial for the design and safety of Generation IV molten salt reactors. The code processes data from the Molten-Salt Thermal Properties Database (MSTDB-TP) and the Janz compendium, converting critically evaluated correlations into fast, differentiable surrogate models for density, viscosity, thermal conductivity, and heat capacity across 448 distinct salt systems. The implementation consists of several key components: 1. Data Curation: The code parses and cleans the raw data, normalizing elemental mole fractions and extracting relevant regression coefficients for various thermophysical properties. 2. Feature Engineering: It generates fixed-length numerical descriptors that encapsulate the composition and temperature, incorporating polynomial interaction terms and dimensionality-reduction techniques to optimize model performance. 3. Coefficient Learning: Four different machine learning architectures are employed: a deep residual network (ResNet), a Kolmogorov–Arnold network (KAN), a sparsity-inducing neural network (SNN), and classical regression models. Each model learns to predict coefficients that define the temperature-dependent correlations for the thermophysical properties. 4. Property Reconstruction: The predicted coefficients are used to compute temperature-dependent property values, ensuring positivity and monotonic trends through a composite loss function that enforces physical constraints. 5. User Interface: An open-source web application enables users to filter the database, train task-specific models, and visualize the results, allowing for rapid exploration of candidate salt mixtures. MoltenSaltPropnet bridges the gap between limited experimental data and high-fidelity reactor simulations, providing a powerful tool for researchers in the field of molten salt reactors and advanced nuclear energy systems.

Retamales, Mauricio Eduardo Tano [Idaho National L↗

ZENN: A thermodynamics-inspired computational framework for heterogeneous data–driven modeling

Traditional entropy-based methods—such as cross-entropy loss in classification problems—have long been essential tools for representing the information uncertainty and physical disorder in data and for developing artificial intelligence algorithms. However, the rapid growth of data across various domains has introduced new challenges, particularly the integration of heterogeneous datasets with intrinsic disparities. To address this, we introduce a zentropy-enhanced neural network (ZENN), extending zentropy theory into the data science domain via intrinsic entropy, enabling more effective learning from heterogeneous data sources. ZENN simultaneously learns both energy and intrinsic entropy components, capturing the underlying structure of multisource data. To support this, we redesign the neural network architecture to better reflect the intrinsic properties and variability inherent in diverse datasets. We demonstrate the effectiveness of ZENN on classification tasks and energy landscape reconstructions, showing its superior generalization capabilities and robustness-particularly in predicting high-order derivatives. In image and text classification tasks, ZENN demonstrates superior generalization by introducing a learnable temperature variable that models latent multisource heterogeneity, allowing it to surpass state-of-the-art models on CIFAR-10/100, BBC News, and AG News. As a practical application in materials science, we employ ZENN to reconstruct the Helmholtz energy landscape of Fe3Pt using data generated from density functional theory and capture key material behaviors, including negative thermal expansion and the critical point in the temperature–pressure space. Overall, this work presents a zentropy-grounded framework for data-driven machine learning, positioning ZENN as a versatile and robust approach for scientific problems involving complex, heterogeneous datasets.

36 MATERIALS SCIENCE↗

Radiation Tolerance and Mitigation for Neuromorphic Processors

Neuromorphic processors are designed to execute Deep Neural Networks (DNNs) at very high speed using only a fraction of the electrical power needed to run a DNN on a traditional CPU or GPU. This unique capability makes Neuromorphic processors a prime candidate for space systems, where advanced computational tasks like image analysis, depth map reconstruction, or rover control need to be executed in a power-starved environment. In contrast to the growing number of applications of Neuromorphic processors in smart phones, the automotive and robotics domain, the space environment is unforgiving because of extreme temperatures and high levels of radiation. Any space system, operating beyond LEO requires computing hardware that is resilient against radiation effects. However, Neuromorphic processors have not yet been designed or tested for their radiation tolerance. In this report, we consider traditional methods of detection of radiation events and mitigation via redundancy and gauge their effectiveness on DNNs. In contrast to traditional flight software, however, neural networks represent a statistical algorithm, which might affect its resilience against radiation events. We will focus on the analysis of the tolerance of DNNs with respect to radiation events and discuss techniques to detect radiation hits using on-chip triple modular redundancy (TMR) on an Intel Loihi neuromorphic processor and to mitigate radiation damage. We describe an architecture for on-chip TMR for the Intel Loihi and present results of initial experiments.

Neural Networks↗

Multi deep learning-based stochastic microstructure reconstruction and high-fidelity micromechanics simulation of time-dependent ceramic matrix composite response

A multi deep learning-based framework is developed for efficient, automated microstructure reconstruction and generation of stochastic representative volume elements (SRVEs) with periodic boundary conditions (PBCs) for accurate modeling of ceramic matrix composite (CMC) response. The methodology comprises a convolutional neural network coupled with regression layers to act as a vanilla regression network for semantic segmentation of the microstructure, allowing accurate characterization of the phases and their distributions at the microscale. Scanning electron microscope and confocal microscope are used to obtain C/SiNC and SiC/SiNC CMCs micrographs for vanilla regression testing. Microstructure variability in terms of fiber volume fraction and porosity are quantified through the output regression layer, ensuring accurate representation of material variability in SRVE construction. Generative adversarial network (GAN) and its variants are designed to produce high-fidelity SRVE, spanning CMCs microstructure variability space. A circular padding algorithm is developed to generate SRVEs with PBCs during training of GANs. The accuracy of the generated SRVEs is established through micromechanics simulations, where an efficient formulation of the high-fidelity generalized methods of cells (HFGMC) approach is used to compute the effective mechanical properties. Furthermore, an iterative algorithm is implemented in the HFGMC solver to simulate time-dependent deformation of SiC/SiNC subjected to creep loading conditions.

36 MATERIALS SCIENCE↗

Machine Learning for Predicting Multipactor Susceptibility in Planar RF Structures

Multipactor discharge is a persistent challenge in high-power microwave (HPM) and accelerator systems, where secondary electron avalanches can cause heating, vacuum degradation, and failure. This work presents the first supervised machine learning (ML) framework for multipactor prediction, trained on high-fidelity 3D Particle-in-Cell (PIC) simulation data in planar geometries. The model maps operational, geometric, and material-dependent secondary electron yield (SEY) parameters to the time-averaged electron growth rate, enabling rapid reconstruction of susceptibility charts. Among the models evaluated, tree-based ensemble methods such as Random Forest and Extra Trees demonstrate superior generalization to unseen materials compared to neural networks such as multilayer perceptron (MLP). Performance metrics, including Intersection over Union (IoU), Structural Similarity Index Measure (SSIM), and Pearson correlation, show close agreement with simulation benchmarks. Principal Component Analysis attributes generalization limits to material feature-space disjointedness.

43 PARTICLE ACCELERATORS↗

A Machine Learning Model for Solar Sail Shape Reconstruction Using Flight Data

Solar sail deformation leads to disturbance torques from solar radiation pressure, driving performance requirements for momentum management systems. For the Solar Cruiser technology demonstrator mission, we have developed a model leveraging neural network-based machine learning to derive sail shape characteristics. The model uses torque and attitude telemetry simulated from a reduced-order tensor model of the deformed sail mesh over a characterization sequence. The machine learning model predicts sail boom deflection with comparable accuracy to that of an onboard context camera. This model can discover sail shape with no additional mass or data downlink requirements, allowing for validation of sail force modeling assumptions using in flight data. The results from the project hold promise for the further implementation of machine learning techniques in solar sail telemetry analysis and control.

solar sail↗

A Machine Learning Model for Solar Sail Shape Reconstruction Using Flight Data

Solar sail deformation leads to disturbance torques from solar radiation pressure, driving performance requirements for momentum management systems. For the Solar Cruiser technology demonstrator mission, we have developed a model leveraging neural network-based machine learning to derive sail shape characteristics. The model uses torque and attitude telemetry simulated from a reduced-order tensor model of the deformed sail mesh over a characterization sequence. The machine learning model predicts sail boom deflection with comparable accuracy to that of an onboard context camera. This model can discover sail shape with no additional mass or data downlink requirements, allowing for validation of sail force modeling assumptions using in flight data. The results from the project hold promise for the further implementation of machine learning techniques in solar sail telemetry analysis and control.

solar sail↗

Multilabel proportion prediction and out-of-distribution detection on gamma spectra of short-lived fission products

In the machine learning problem of multilabel classification, the objective is to determine for each test instance which classes the instance belongs to. In this work, we consider an extension of multilabel classification, called multilabel proportion prediction, in the context of radioisotope identification (RIID) using gamma spectra data. We aim to not only predict radioisotope proportions, but also identify out-of-distribution (OOD) spectra. We achieve this goal by viewing gamma spectra as discrete probability distributions, and based on this perspective, we develop a custom semi-supervised loss function that combines a traditional supervised loss with an unsupervised reconstruction error function. Our approach was motivated by its application to the analysis of short-lived fission products from spent nuclear fuel. In particular, we demonstrate that a neural network model trained with our loss function can successfully predict the relative proportions of 37 radioisotopes simultaneously. The model trained with synthetic data was then applied to measurements taken by Pacific Northwest National Laboratory (PNNL) to conduct analysis typically done by subject-matter experts. Here, we also extend our approach to successfully identify when measurements are OOD, and thus should not be trusted, whether due to the presence of a novel source or novel proportions.

Anomaly detection↗

Machine learning based reconstruction of intracardiac electrical behavior based on electrocardiograms

A computer-based system and process are disclosed for reconstructing the internal electrical behavior of a patient's heart based partly or wholly on the patient's electrocardiogram (ECG). The output of the process may include, for example, a cardiac activation map, and/or a representation of transmembrane potentials over time. The process advantageously does not require any medical imaging of the patient, and does not require any special medical equipment. For example, the patient's activation map and transmembrane potentials may be reconstructed based solely on a preexisting or newly-obtained 12-lead cardiac ECG of the patient. The process makes use of a machine learning model, such as a neural network based model, trained with actual and/or simulated ECGs and intracardiac electrical data (typically transmembrane potentials) of many thousands of patients. Because an insufficient quantity of such data exists for actual patients, model training may be performed using ECGs and intracardiac electrical data obtained through computer simulations.

Blake, Robert↗