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DOE OSTI2025

Unveiling X-ray absorption signatures of boron nitride via first-principles simulation and machine learning

Boron nitride (BN) allotropes hold great promise in many advanced applications ranging from optical and photonic devices to energy storage and battery systems to tribological components. The diverse functionalities of this material stem from BN’s highly tunable structural and electronic properties, which are governed by the versatile boron–nitrogen bonding configurations. Exploring the structural landscape of BN can unveil novel structures possessing unique properties suited for specific applications, therefore accelerating the design of next-generation advanced functional materials. In this work, we leverage boron K-edge X-ray absorption spectroscopy (XAS) as an effective probe for local structural features and chemical environments. A total of 210 BN crystal structures are generated via analogies to the extensive array of carbon allotropes, and XAS is simulated for each unique local motif within the resulting collection of structures. A mapping between structural features and spectral signatures was established by synergizing first-principle simulations with data-driven based post-analysis approaches. Specifically, we developed a neural network model that can satisfactorily predict spectra line shapes from local structural descriptors. Toward automatic spectroscopic interpretation of any new BN structures, supervised machine learning models, trained on this structure–spectrum dataset, can accurately infer local coordination environments from simulated XAS, highlighting the strength of this unique approach of combining high-fidelity first-principles simulation and machine-learning to accelerate target design of novel BN materials via rational understanding of local structure-spectrum correlations.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Mapping Rare Earths and Toxics in E-Waste via Hyperspectral Imaging and Machine Learning

Electronic waste (e-waste) presents a mounting challenge to environmental sustainability due to its complex composition, which includes high-value rare earth elements, hazardous organic compounds, and non-recyclable plastics. Accurate and scalable material classification is essential for enabling efficient resource recovery and safe recycling practices. This study introduces a confidence-aware classification pipeline that combines mid-infrared hyperspectral imaging (HSI), spectral angle mapping (SAM), and iterative machine learning to perform pixel-level material identification across e-waste devices. A curated spectral library encompassing artificial materials (e.g., plastic iron oxide, galvanized metals), minerals (e.g., allanite, hematite), and organic compounds (e.g., benzanthracene, toluene) was used to generate pseudo-labels, each assigned a confidence score based on SAM-derived spectral similarity. High-confidence samples from seven consumer electronics—digital cameras, keyboards, laptop fans, modems, motherboards, TV remotes, and speakers—were iteratively expanded and classified using models such as Support Vector Machine (SVM), Random Forest, Gradient Boosting Classifier, Partial Least Squares Discriminant Analysis (PLSDA) and Logistic Regression. The best-performing classifiers achieved macro F1 scores approaching 1.0. Results revealed widespread plastic content (dominated by plastic iron oxide), the presence of rare earth-bearing minerals like cerium-containing allanite, and pervasive detection of hazardous organics such as benzanthracene. Principal Component Analysis (PCA) visualizations and confusion matrices confirmed high separability and robust classification performance. This methodology enables precise, non-destructive, and scalable classification of heterogeneous e-waste streams. It supports automated, hazard-aware sorting in recycling workflows, facilitating selective recovery of critical materials and compliance with circular economy goals. The confidence-aware framework provides a foundation for real-time deployment in industrial settings, offering significant implications for smart e-recycling infrastructure and policy-driven material stewardship.

Circular economy↗

DOE OSTI2026

Collaborative Research: Enabling multi-scale studies of magnetic reconnection with interpretable data-driven models

The development of accurate reduced descriptions and improved closures for magnetic reconnection is an important and a long‐standing challenge in plasma physics. The four‐fluid approach, and associated closures, that were investigated have the potential to improve the accuracy of plasma fluid models, capturing physical effects which would otherwise require a kinetic description. If successful, this approach could have an important impact for the modeling of laboratory and space plasmas. The major goals of this project were to develop new machine learning (ML) tools based on sparse and symbolic regression techniques, and to extract interpretable and generalizable reduced models (e.g., in the form of partial differential equations - PDEs) from data generated by first principles plasma simulations. Preserving interpretability of such data‐driven models is key to addressing the long‐standing theoretical and numerical challenges. Prior proof‐of‐principle studies have demonstrated the enormous potential of this approach, by recovering the well‐established hierarchy of plasma equations (from Vlasov to MHD) from data produced by particle‐in‐cell (PIC) simulations. Our goal in this project was to extend and apply these new tools to construct better kinetic closures for magnetic reconnection; to derive better models of particle injection and acceleration by this fundamental plasma process; and to use this understanding to accelerate the development of multi‐scale plasma algorithms. While our immediate focus was on the problem of magnetic reconnection, the tools that were will developed are general and applicable to other areas of plasma physics, and more broadly to many‐body phenomena. We anticipate that the development of these multi‐scale models will have a significant impact across different areas of plasma science, from fusion to space and astrophysical plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Machine learning inversion from scattering for mechanically driven polymers

A machine learning inversion method is developed for analyzing scattering functions of mechanically driven polymers and extracting the corresponding feature parameters, which include energy parameters and conformation variables. The polymer is modeled as a chain of fixed-length bonds constrained by bending energy, and it is subject to external forces such as stretching and shear. We generate a data set consisting of random combinations of energy parameters, including bending modulus, stretching and shear force, along with Monte Carlo-calculated scattering functions and conformation variables such as end-to-end distance, radius of gyration and off-diagonal component of the gyration tensor. The effects of the energy parameters on the polymer are captured by the scattering function, and principal component analysis ensures the feasibility of the machine learning inversion. Finally, we train a Gaussian process regressor using part of the data set as a training set and validate the trained regressor for inversion using the rest of the data. The regressor successfully extracts the feature parameters.

Gaussian process regressors↗

DOE OSTI2025

Subspace-Driven Learning for Anomaly Detection in Process Transients

Nuclear power plant (NPP) monitoring and diagnostic centers are actively investigating and implementing automated anomaly detection algorithms to help plants catch anomalies sooner, thereby preventing or reducing the duration of unexpected shutdowns. Current machine learning-based anomaly detection methods are expected to be highly effective during stable, full-power operations because NPPs typically operate as baseload power generators, meaning there are extensive operating data available from plant equipment. However, it is expected that anomaly detection methods will face significant challenges during transient conditions (i.e., when power output falls below full power) because plants only occasionally operate at these lower power levels, generating sparse transient operational data, and resulting in false alarms or missed detections. Here, to address this issue, transfer learning is used, which for this problem leverages knowledge (in the form of learned features) from stable, full-power operations to improve detection accuracy during transient conditions, even with limited data. In this effort, a novel subspace approach is developed to transfer a subset of the data features from full power operation to transients. This approach is validated through experiments using synthetic data and was found to outperform two baseline transfer learning approaches in anomaly detection performance across a range of amounts of transient data used in the training process.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗

DOE OSTI2025

Refining fast calorimeter simulations with a Schrödinger Bridge

Machine learning-based simulations, especially calorimeter simulations, are promising tools for approximating the precision of classical high energy physics simulations with a fraction of the generation time. Nearly all methods proposed so far learn neural networks that map a random variable with a known probability density, like a Gaussian, to realistic-looking events. In many cases, physics events are not close to Gaussian and so these neural networks have to learn a highly complex function. We study an alternative approach: Schrödinger bridge Quality Improvement via Refinement of Existing Lightweight Simulations (SQuIRELS). SQuIRELS leverages the power of diffusion-based neural networks and Schrödinger bridges to map between samples where the probability density is not known explicitly. We apply SQuIRELS to the task of refining a classical fast simulation to approximate a full classical simulation. On simulated calorimeter events, we find that SQuIRELS is able to reproduce highly non-trivial features of the full simulation with a fraction of the generation time.

Calorimeter methods↗

DOE OSTI2026

Machine Learning for Multipactor Susceptibility Prediction in Planar RF Gaps

Multipactor discharge is a nonlinear electron avalanche that limits the performance of high-power radio-frequency (RF) and vacuum electronic devices. Predicting multipactor susceptibility traditionally relies on Monte Carlo or particle-in-cell (PIC) simulations, which become computationally expensive for large parametric studies. In this work, we present a supervised machine-learning (ML) framework for prediction of multipactor susceptibility in a two-surface planar geometry. The models are trained using high-fidelity PIC simulation generated susceptibility data and learn the relationship between operational parameters, geometry, and material-dependent secondary electron emission properties. The proposed approach enables rapid reconstruction of susceptibility charts while preserving the physical structure of multipactor growth regions.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Surrogate models for development of unconventional shale reservoirs by an integrated numerical approach of hydraulic fracturing, flow and geomechanics, and machine learning

We develop well-completion surrogate models by taking an integrated workflow of hydraulic fracturing, flow, geomechanics, and machine learning simulation. There are three steps in the proposed workflow. First, history-matching processes are conducted with the field data including pumping and production data for characterization. Second, full-physics simulation is performed with various parameters of the field development (e.g., cluster spacing, clusters per stage, pumping rates and times, amount of proppant, and well spacing) to generate multiple simulation results by changing the parameters of the completion design with well-known hydraulic fracturing, reservoir, geomechanics simulators to calculate fracture geometry, reservoir depressurization, induced stress changes. The workflow is demonstrated over a field in the Southern Midland Basin. Here, we take two completion scenarios: a single well case followed by a multi-well case. Finally, a Long Short-Term Memory (LSTM) machine learning algorithm is employed to create surrogate models that can replicate the full-physics simulation results. Furthermore, results show that the trained models applied in the single well and multi-well cases for a particular geological system can provide good accuracy close to those provided by full-physics simulations. Specifically, the site-specific surrogate models can predict fracture parameters (length, height, and surface area) and cumulative production accurately with computational efficiency, suggesting our proposed workflow can be used as a pragmatic tool for expediting the well completion optimization process.

Geomechanics↗

DOE OSTI2025

TPCpp-10M: Simulated proton-proton collisions in a time projection chamber for AI foundation models

Scientific foundation models hold great promise for advancing nuclear and particle physics by improving analysis precision and accelerating discovery. Yet, progress in this field is often limited by the lack of openly available large scale datasets, as well as standardized evaluation tasks and metrics. Furthermore, the specialized knowledge and software typically required to process particle physics data pose significant barriers to interdisciplinary collaboration with the broader machine learning community. This work introduces a large, openly accessible dataset of 10 million simulated proton-proton collisions, designed to support self-supervised training of foundation models. To facilitate ease of use, the dataset is provided in a common NumPy format. In addition, it includes 70,000 labeled examples spanning three well defined downstream tasks: track finding, particle identification, and noise tagging, to enable systematic evaluation of the foundation model's adaptability. The simulated data are generated using the Pythia Monte Carlo event generator at a center of mass energy of $\sqrt{s}$ = 200 GeV and processed with Geant4 to include realistic detector conditions and signal emulation in the sPHENIX Time Projection Chamber at the Relativistic Heavy Ion Collider, located at Brookhaven National Laboratory. This dataset resource establishes a common ground for interdisciplinary research, enabling machine learning scientists and physicists alike to explore scaling behaviors, assess transferability, and accelerate progress toward foundation models in nuclear and high energy physics. The complete simulation and reconstruction chain is reproducible with the sPHENIX software stack. All data and code locations are provided under Data Accessibility.

Data Analysis, Statistics and Probability (physics↗

DOE OSTI2024

Glass Design Using Machine Learning Property Models with Prediction Uncertainties: Nuclear Waste Glass Formulation

The United States Department of Energy is responsible for managing the legacy nuclear waste stored in underground tanks at the Hanford Site. The waste will be separately vitrified as low-activity waste and high-level waste fractions. Waste glass formulation algorithms have been traditionally developed using partial quadratic mixture property-composition models. Recently, machine learning (ML) techniques have been used to predict glass properties and discover new glass materials for nuclear waste vitrification, and these advancements can be utilized to improve waste glass composition design. In this proof-of-principle study, ML algorithms such as Gaussian process regression (GPR) were used to interpolate glass properties (e.g., viscosity, electrical conductivity, chemical durability). After selecting appropriate sets of GPR hyper-parameters for each property, an optimization program was developed to formulate glass compositions to maximize waste loading while simultaneously satisfying property within constraints. The results of the ML-based waste loadings and glass compositions were compared to those obtained using the traditional methods. Comparing to the previous glass design framework, the ML-based optimization methods offer improved glass designs and a streamlined approach to generation of optimally designed data and near real-time updates.

glass formulation, machine learning, constraints, ↗

DOE OSTI2026

Extreme Temperature Cryptography Based On Nitrogen-Incorporated Ultrananocrystalline Diamond

Physical entropy sources that remain stable under extreme temperatures are essential for cryptography in emerging technological frontiers in deep space exploration, geothermal energy harvesting, and nuclear energy. However, conventional semiconductor platforms fail to generate stable and reliable cryptographic keys above 200 degrees C due to performance degradation. Here, we report a diamond-based cryptographic primitive that exploits the defect-rich sp 2 -bonded grain boundary network in nitrogen-incorporated ultrananocrystalline diamond (n-UNCD) film as a robust entropy source to generate cryptographic keys that remain operationally stable even after enduring extreme temperatures of 700 degrees C for 54 h while also surviving thermal cycling between room temperature and 700 degrees C for 48 h. The strength of the generated keys is assessed through several cryptographic metrics such as bit uniformity, entropy, hamming distances, and correlation coefficients, all of which are found to be near their respective ideal values. Moreover, the generated keys pass the NIST SP 800 and SP 800-90B tests and are also resilient to supply bias variations and a regression-based machine learning attack model based on the Fourier series. The robustness of the keys is attributed to the better thermal stability and chemical inertness of the n-UNCD film. This is supported by high-resolution energy-dispersive X-ray spectroscopy (EDS), which shows no significant lateral diffusion of metal atoms into the n-UNCD layer, and by Raman spectroscopy, which reveals no significant changes in the bonding configuration of the n-UNCD structure. Our findings highlight the remarkable potential of n-UNCD film for extreme environment cryptography by expanding the operational limits of conventional hardware security platforms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Deep learning with plasma plume image sequences for anomaly detection and prediction of growth kinetics during pulsed laser deposition

Abstract Materials synthesis platforms that are designed for autonomous experimentation are capable of collecting multimodal diagnostic data that can be utilized for feedback to optimize material properties. Pulsed laser deposition (PLD) is emerging as a viable autonomous synthesis tool, and so the need arises to develop machine learning (ML) techniques that are capable of extracting information from in situ diagnostics. Here, we demonstrate that intensified-CCD image sequences of the plasma plume generated during PLD can be used for anomaly detection and the prediction of thin film growth kinetics. We develop multi-output (2 + 1)D convolutional neural network regression models that extract deep features from plume dynamics that not only correlate with the measured chamber pressure and incident laser energy, but more importantly, predict parameters of an auto-catalytic film growth model derived from in situ laser reflectivity experiments. Our results demonstrate how ML with in situ plume diagnostics data in PLD can be utilized to maintain deposition conditions in an optimal regime. Further, the predictive capabilities of plume dynamics on the kinetics of film growth or other film properties prior to deposition provides a means for rapid pre-screening of growth conditions for the non-expert, which promises to accelerate materials optimization with PLD.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Generalizing synthetic data-trained acoustic predictive models to real-world measurements

Acoustic Resonance Spectroscopy (ARS) is highly sensitive to structural properties such as material, geometry, and environmental conditions; as a consequence, it can noninvasively measure internal properties that are unobservable by most other methods. Because of its sensing capabilities and low implementation cost and complexity, ARS has potential as a paradigm shift in noninvasive sensing, characterization, and monitoring applications. However, extracting specific properties from ARS measurements, comprising the vibration spectrum of a test object, is challenging due to the sensitivity of the spectra to other structural changes not being measured, e.g. manufacturing tolerances, component coupling, environmental variation, etc. Neural Networks are promising tools for identifying trends in ARS measurements, but their training typically requires large datasets, which are often impractical to obtain for real-world systems. Synthetic data can be simulated efficiently, but discrepancies between synthetic and real-world data frequently lead to poor generalization when testing on the real-world data. We propose a novel ARS model training framework that enables networks trained exclusively on synthetic ARS data to generalize effectively to real-world measurements. Our approach leverages the Correlation Alignment (CORAL) technique to enforce the extraction of features common to both synthetic and real-world domains. As a case study, we demonstrate noninvasive ARS-based pressure measurements in sealed systems. Finite element method (FEM) simulations were used to generate synthetic training data across diverse vessel configurations and pressure conditions, and model performance was then tested on real-world measurements. We demonstrate that robust machine learning models for ARS can be developed without large real-world datasets, significantly broadening the applicability of ARS for noninvasive sensing. Moreover, the approach is extensible to other sensing modalities where synthetic data are abundant but real-world data are limited.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Hybrid learning techniques for scientific data reduction with performance guarantees

The research initiatives supported by the U.S. Department of Energy (DOE) Grant DE-SC0022265 are fundamentally aimed at pioneering advanced machine learning (ML) techniques for scientific data compression within high-performance computing (HPC) environments. This comprehensive body of work addresses the critical challenge posed by the exponential growth of data generated by scientific simulations in domains such as fusion energy, climate modeling, and computational fluid dynamics (CFD). A core objective is to develop compression algorithms that achieve substantial data reduction—often by orders of magnitude—while rigorously ensuring the fidelity of both the primary data (PD) and scientifically crucial derived quantities of interest (QoI). The methodologies deployed under this grant integrate sophisticated deep learning architectures, prominently featuring autoencoders, advanced generative models like conditional diffusion, and hybrid learning techniques. Key innovations include the development of Guaranteed Autoencoders (GAE) and the Guaranteed Conditional Diffusion with Tensor Correction (GCDTC) framework, which provide explicit, instance-level error bounds on reconstructed data. Furthermore, specialized strategies such as nonlinear constraint satisfaction are employed to preserve the integrity of QoI, a vital requirement for the trustworthiness of downstream scientific analyses. This research also focuses on the design and implementation of scalable, GPU-accelerated software pipelines that seamlessly integrate into existing HPC workflows, ensuring both computational efficiency and practical applicability. The CAESAR framework, for example, unifies foundation and generative models to create an adaptive and efficient compression solution for spatio-temporal scientific data. Collectively, these efforts represent a significant advancement in mitigating the scientific data deluge, enabling more effective data management, accelerated scientific discovery, and optimized utilization of HPC resources.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Distinguishing isotropic and anisotropic signals for X-ray total scattering using machine learning

Understanding structure–property relationships is essential for advancing technologies based on thin films. X-ray pair distribution function (PDF) analysis can access relevant atomic structure details spanning local-, mid- and long-range structure. While X-ray PDF has been adapted for thin films on amorphous substrates, measurements on single-crystal substrates are necessary to accurately determine structure origins for some thin film materials, especially those for which the substrate changes the accessible structure and properties. However, when measuring films on single-crystal substrates, high-intensity anisotropic Bragg spots saturate 2D detector images, overshadowing the thin films' isotropic scattering signal. This renders previous data processing methods for films on amorphous substrates unsuitable for films on single-crystal substrates. To address this measurement need, we developed IsoDAT2D, an innovative data processing approach using unsupervised machine learning algorithms. The program combines dimensionality reduction and clustering algorithms to separate thin film and single-crystal substrate X-ray scattering signals. We use SimDAT2D , a program we developed to generate simulated thin film data, to validate IsoDAT2D . Here we also use IsoDAT2D to isolate X-ray total scattering signal from a thin film on a single-crystal substrate. The resulting PDF data are compared with similar data processed using previous methods, especially substrate subtraction for single-crystal and amorphous substrates. PDF data from IsoDAT2D -identified X-ray total scattering data are significantly better than from single-crystal substrate subtraction, but not as reliable as PDF data from amorphous substrate subtraction. With IsoDAT2D , there are new opportunities to expand PDF to a wider variety of thin films, including those on single-crystal substrates, with which new structure–property relationships can be elucidated to enable fundamental understanding and technological advances.

36 MATERIALS SCIENCE↗

DOE OSTI2026

AI-driven Neutrino Beam Diagnostics for Next-Generation Neutrino Experiments

The accelerator-driven beam uncertainty limits oscillation measurements in long-baseline neutrino experiments. Spill-resolved beam diagnostics and real-time inference are necessary to address these neutrino flux systematics. As such, we present a machine-learning-based beam monitoring framework developed and validated using data from the T2K experiment. Our approach uses downstream, spill-by-spill muon monitor observables to predict upstream parameters such as proton beam position and width. We achieve high predictive accuracy on nominal runs, demonstrating robust baseline performance whether the model is trained on stable runs or systematically varied conditions. The framework is designed to be robust against domain shifts, allowing the neural network architectures and inference strategies developed with T2K data to be retrained and validated using LBNF simulations, with the goal of eventual deployment under real LBNF/DUNE operating conditions. This scalable approach to real-time beam inference offers a pathway toward reducing flux systematics for next-generation neutrino experiments such as DUNE.

Aney, Noah [Fermilab; U. Chicago (main)]↗

DOE OSTI2025

Toward accelerating rare-earth metal extraction using equivariant neural networks

The separation of rare-earth metals, vital for numerous advanced technologies, is hampered by their similar chemical properties, making ligand discovery a significant challenge. Traditional experimental and quantum chemistry approaches for identifying effective ligands are often resource-intensive. We introduce a machine learning protocol based on an equivariant neural network, Allegro, for the rapid and accurate prediction of binding energies in rare-earth complexes. Key to this work is our newly curated dataset of rare-earth metal complexes—made publicly available to foster further research—systematically generated using the Architector program. This dataset distinctively features functionalized derivatives of proven rare-earth-chelating scaffolds, hydroxypyridinone (HOPO), catecholamide (CAM), and their thio-analogues, selected for their established efficacy in binding these elements. Trained on this valuable resource, our Allegro models demonstrate excellent performance, particularly when trained to directly predict DFT-level binding energies, yielding highly accurate results that closely correlate with theoretical calculations on a diverse test set. Furthermore, this strategy exhibited strong out-of-sample generalization, accurately predicting binding energies for an isomeric HOPO-derivative ligand not seen during training. By substantially reducing computational demands, this machine learning framework, alongside the provided dataset, represent powerful tools to accelerate the high-throughput screening and rational design of novel ligands for efficient rare-earth metal separation.

Gupta, Ankur K. [Lawrence Berkeley National Labora↗

DOE OSTI2024

Dimensionally Aligned Signal Projection Algorithms Library

Dimensionally aligned signal projection (DASP) algorithms are used to analyze fast Fourier transforms (FFTs) and generate visualizations that help focus on the harmonics for specific signals. At a high level, these algorithms extract the FFT segments around each harmonic frequency center, and then align them in equally sized arrays ordered by increasing distance from the base frequency. This allows for a focused view of the harmonic frequencies, which, among other use cases, can enable machine learning algorithms to more easily identify salient patterns. This work seeks to provide an effective open-source implementation of the DASP algorithms proposed by Vann et al. (2018) as well as functionality to help explore and test how these algorithms work with an interactive dashboard and signal-generation tool. The DASP library is implemented in Python and contains four types of algorithms for implementing these feature engineering techniques: fixed harmonically aligned signal projection (HASP), decimating HASP, interpolating HASP, and frequency aligned signal projection (FASP). Each algorithm returns a numerical array, which can be visualized as an image. The HASP algorithms are variations of the algorithms originally presented by Vann et al. (2018). For consistency, FASP, which is the terminology used for the short-time Fourier transform (STFT), has been implemented as part of the library to provide a similar interface to the STFT of the raw signal. Additionally, the library contains an algorithm to generate artificial signals with basic customizations such as the base frequency, sample rate, duration, number of harmonics, noise, and number of signals. Finally, the library provides multiple interactive visualizations, each of which is implemented using IPyWidgets and works in a Jupyter environment. A dashboard-style visualization is provided, which contains some common signal-processing visual components (signal, FFT, spectogram) updating in unison with the HASP functions (see Figure 1 below). Separate from the dashboard, an independent visualization is provided for each of the DASP algorithms as well as for the artifical signal generator. These visualizations are included in the library to aid in developing an intuitive understanding how the algorithms are affected by different input signals and parameter selections.

harmonics↗