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At least 829 records · Page 46

Uranium Oxide Synthetic Pathway Discernment through Unsupervised Morphological Analysis

We present a novel unsupervised machine learning method for quantitative representation of scanning electron micrographs and its applications and performance for nuclear forensic analysis of uranium ore concentrates. The method uses a vector quantizing variational autoencoder followed by a histogram operation to encode a micrograph into a single dimensional representation, called the latent vector. The method requires no extant labeling of the data and can be applied over large datasets of micrographs with minimal human interaction. The representations generated are broadly descriptive of each micrograph and the microstructure of the material imaged. In the case of uranium ore concentrate analysis, the representations were amenable to processing reagent and ore concentrate species classification with accuracy of 81:8%, which is competitive with state-of-the-art supervised networks. The representations were also used to classify previously unseen processing routes, were able to classify imaging parameters such as magnification (to 76:0% accuracy), were able to classify fine grained process parameters such as calcining temperature (to 74:4% accuracy), and their informatic properties indicate that they are generally descriptive of the image represented. This method can be applied across microstructure analysis fields to perform quantitative analysis without the need for labor intensive and possibly biased human analysis.

Scanning Electron Microscopy, Vector Quantizing Va↗

Transferring a Molecular Foundation Model for Polymer Property Predictions

Transformer-based large language models have remarkable potential to accelerate design optimization for applications such as drug development and material discovery. Self-supervised pretraining of transformer models requires large-scale data sets, which are often sparsely populated in topical areas such as polymer science. Further, state-of-the-art approaches for polymers conduct data augmentation to generate additional samples but unavoidably incur extra computational costs. In contrast, large-scale open-source data sets are available for small molecules and provide a potential solution to data scarcity through transfer learning. In this work, we show that using transformers pretrained on small molecules and fine-tuned on polymer properties achieves comparable accuracy to those trained on augmented polymer data sets for a series of benchmark prediction tasks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Machine learning pipeline for denoising low signal-to-noise ratio and out-of-distribution transmission electron microscopy datasets

High-resolution transmission electron microscopy (HRTEM) is crucial for observing material’s structural and morphological evolution at Angstrom scales, but the electron beam can alter these processes. Devices such as CMOS-based direct-electron detectors operating in electron-counting mode can be utilized to substantially reduce the electron dosage. However, the resulting images often lead to a low signal-to-noise ratio, which requires frame integration that sacrifices temporal resolution. Several machine learning (ML) models have been recently developed to successfully denoise HRTEM images. Yet, these models are often computationally expensive, and their inference speeds on GPUs are outpaced by the imaging speed of advanced detectors, precluding in situ analysis. Furthermore, the performance of these denoising models on datasets with imaging conditions that deviate from the training datasets has not been evaluated. To mitigate these gaps, we propose a new self-supervised ML denoising pipeline specifically designed for time-series HRTEM images. This pipeline integrates a blind-spot convolution neural network with pre-processing and post-processing steps, including drift correction and low-pass filtering. Results demonstrate that our model outperforms various other ML and non-ML denoising methods in noise reduction and contrast enhancement, leading to improved visual clarity of atomic features. Additionally, the model is drastically faster than U-Net-based ML models and demonstrates excellent out-of-distribution generalization. The model’s computational inference speed is in the order of milliseconds per image, rendering it suitable for application in in-situ HRTEM experiments.

36 MATERIALS SCIENCE↗

Locomotor Dysfunction after Long-Duration Space Flight and Development of Countermeasures to Facilitate Faster Recovery

Exposure to the microgravity conditions of space flight induces adaptive modification in sensorimotor function allowing astronauts to operate in this unique environment. This adaptive state, however, is inappropriate for a 1-g environment. Consequently astronauts must spend time readapting to Earth s gravity following their return to Earth. During this readaptation period, alterations in sensorimotor function cause various disturbances in astronaut gait during postflight walking. They often rely more on vision for postural and gait stability and many report the need for greater cognitive supervision of motor actions that previous to space flight were fully automated. Over the last several years our laboratory has investigated postflight astronaut locomotion with the aim of better understanding how adaptive changes in underlying sensorimotor mechanisms contribute to postflight gait dysfunction. Exposure to the microgravity conditions of space flight induces adaptive modification in the control of vestibularly-mediated reflexive head movement during locomotion after space flight. Furthermore, during motor learning, adaptive transitions are composed of two main mechanisms: strategic and plastic. Strategic mechanisms represent immediate and transitory modifications in control to deal with changes in the prevailing environment that, if prolonged, induce plastic mechanisms designed to automate new behavioral responses. The goal of the present study was to examine the contributions of sensorimotor subsystems such as the vestibular and body load sensing (BLS) somatosensory influences on head movement control during locomotion after long-duration space flight. Further we present data on the two motor learning processes during readaptation of locomotor function after long-duration space flight.

Mulavara, A. P.↗

Machine learning methods for probabilistic locked-mode predictors in tokamak plasmas

A rotating tokamak plasma can interact resonantly with the external helical magnetic perturbations, also known as error fields. This can lead to locking and then to disruptions. We leverage machine learning (ML) methods to predict the locking events. We use a coupled third-order nonlinear ordinary differential equation model to represent the interaction of the magnetic perturbation and the plasma rotation with the error field. This model is sufficient to describe qualitatively the locking and unlocking bifurcations. Here, we explore using ML algorithms with the simulation data and experimental data, focusing on the methods that can be used with sparse datasets. These methods lead to the possibility of the avoidance of locking in real-time operations. We describe the operational space in terms of two control parameters: the magnitude of the error field and the rotation frequency associated with the momentum source that maintains the plasma rotation. The outcomes are quan- tified by order parameters that completely characterize the state, whether locked or unlocked. We use unsupervised ML methods to classify locked/unlocked states and note the usefulness of a certain normalization of the order parameters. Three supervised ML classifiers are used in suite to estimate the probability of locking in the region of control parameter space with hysteresis, i.e., the set of control parameters for which both locked and unlocked states can exist. The results show that a neural network gives the best estimate of the locking probability. An analogy of the present locking model with the van der Waals equation of state is also provided.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Enhancing Interpretability in Generative Modeling: Statistically Disentangled Latent Spaces Guided by Generative Factors in Scientific Datasets

This study addresses the challenge of statistically extracting generative factors from complex, high-dimensional datasets in unsupervised or semi-supervised settings. We investigate encoder-decoder-based generative models for nonlinear dimensionality reduction, focusing on disentangling low-dimensional latent variables corresponding to independent physical factors. Introducing Aux-VAE, a novel architecture within the classical Variational Autoencoder framework, we achieve disentanglement with minimal modifications to the standard VAE loss function by leveraging prior statistical knowledge through auxiliary variables. These variables guide the shaping of the latent space by aligning latent factors with learned auxiliary variables. We validate the efficacy of Aux-VAE through comparative assessments on multiple datasets, including astronomical simulations.

97 MATHEMATICS AND COMPUTING↗

Automated Recognition of 3D Features in GPIR Images

A method of automated recognition of three-dimensional (3D) features in images generated by ground-penetrating imaging radar (GPIR) is undergoing development. GPIR 3D images can be analyzed to detect and identify such subsurface features as pipes and other utility conduits. Until now, much of the analysis of GPIR images has been performed manually by expert operators who must visually identify and track each feature. The present method is intended to satisfy a need for more efficient and accurate analysis by means of algorithms that can automatically identify and track subsurface features, with minimal supervision by human operators. In this method, data from multiple sources (for example, data on different features extracted by different algorithms) are fused together for identifying subsurface objects. The algorithms of this method can be classified in several different ways. In one classification, the algorithms fall into three classes: (1) image-processing algorithms, (2) feature- extraction algorithms, and (3) a multiaxis data-fusion/pattern-recognition algorithm that includes a combination of machine-learning, pattern-recognition, and object-linking algorithms. The image-processing class includes preprocessing algorithms for reducing noise and enhancing target features for pattern recognition. The feature-extraction algorithms operate on preprocessed data to extract such specific features in images as two-dimensional (2D) slices of a pipe. Then the multiaxis data-fusion/ pattern-recognition algorithm identifies, classifies, and reconstructs 3D objects from the extracted features. In this process, multiple 2D features extracted by use of different algorithms and representing views along different directions are used to identify and reconstruct 3D objects. In object linking, which is an essential part of this process, features identified in successive 2D slices and located within a threshold radius of identical features in adjacent slices are linked in a directed-graph data structure. Relative to past approaches, this multiaxis approach offers the advantages of more reliable detections, better discrimination of objects, and provision of redundant information, which can be helpful in filling gaps in feature recognition by one of the component algorithms. The image-processing class also includes postprocessing algorithms that enhance identified features to prepare them for further scrutiny by human analysts (see figure). Enhancement of images as a postprocessing step is a significant departure from traditional practice, in which enhancement of images is a preprocessing step.

Park, Han↗

Online LIBS–ML Framework for Dynamic Characterization of Heterogeneous Waste-Derived Gasification Feedstocks

LIBS−ML framework for real time feedstock characterization during continuous conveyor transport Heterogeneous waste derived feedstocks (e.g., waste coal, biomass and blends) introduce rapid variability in heating value and ash chemistry that affect gasifier operation, yet conventional laboratory characterization techniques are too slow to support proactive control. To address this gap, this study reports on an online, in situ, dynamic characterization framework that couple’s laser-induced breakdown spectroscopy (LIBS) with leakage safe machine learning (ML) regression to deliver real time, decision quality predictions of gasifier relevant properties. A controlled sample matrix spanning two different waste coals, two different biomasses, and engineered blends under two particle size conditions were constructed and benchmarked using standardized laboratory analyses for proximate/ultimate properties and ash composition. LIBS spectra were acquired dynamically as material flowed on a conveyor belt, using high energy 1064 nm laser ablation and shot averaging to improve repeatability and precision. Supervised regression models (multi layer perceptron (MLP) /artificial neural network (ANN), random forest (RF), and support vector regression (SVR)) and an optimized weighted ensemble were trained on emission line feature sets using nested cross validation with Bayesian hyperparameter tuning and validated against an independent hold out set. The proposed LIBS−ML workflow achieves near laboratory predictive fidelity across parametric targets (including higher heating value (HHV), ash content, fixed carbon, sulfur, major ash forming oxides, and initial deformation temperature (IDT)), with the weighted ensemble providing a robust default predictor under dynamic measurement conditions. These results demonstrate a practical pathway for real time feedstock characterization that can enable feedforward adjustments and more resilient gasifier operation for variable quality waste derived fuels.

Biomass↗

SSTDR and FDR Detection of Un-Energized and Energized Cable Anomalies Including Thermal Degradation Using Machine Learning

Historically, cables are initially qualified for nuclear power plant use for 40 years. As plants extend their operating license to 60 and 80 years, continued use of these cables must shift to a performance-based approach since it is cost prohibitive to completely replace cables that are likely still capable of performing their design function. A variety of cable tests are available and are commonly applied during outages when the cables can be taken out of service. Frequency domain reflectometry (FDR) is one of these test methods that is being more broadly accepted and used because it not only detects anomalies along the cable with a low-voltage signal that does not stress the cable insulation, but the technique also locates the anomalies. This supports follow-up local inspection and local repair or partial replacement of a damaged cable segment. Currently, FDR testing is only applied to cables that are taken out of service since the test instrument would be damaged by operational voltages. A related technology that has found some acceptance in the aircraft and rail industry is spread spectrum time domain reflectometry (SSTDR). This technology has been implemented with a custom commercial instrument by LiveWire Innovation that is designed to operate on live cables up to 1000 volts and with a bandwidth of 48 MHz. Initial evaluation by the Pacific Northwest National Laboratory (PNNL) of the Live Wire system indicated that a broader bandwidth (BW) SSTDR may be better for many kinds of flaws. This led PNNL to develop an SSTDR laboratory instrument suitable for tests up to 500 MHz bandwidth. Testing on energized cables is also desirable for online monitoring systems so an inductive clamshell coupler was developed that allows energized cables to be tested up to at least 5 kV and likely higher voltage levels. Dielectric spectroscopy and tan delta testing plus various laboratory destructive tests were included in this data acquisition campaign directed to feed a machine learning (ML) study. With these kinds of developments, online energized cable tests may be possible with industrial adoption of such hardware advances but it will be completely impractical to have highly skilled data analysts continually examine these complex signals for indications of damage or compromised conditions. If online testing is to be implemented in new test hardware, it must be accompanied by software that can interpret the signals and alert plant operators of changing or degraded conditions. The thermally aged, shielded cable investigated here was separately treated for ML analysis. Visual analysis of electrical data showed generally increasing peaks where the cable entered and exited the oven. These peaks were not exactly aligned with expected locations, but these differences were attributed to velocity of propagation calibration errors. Only supervised ML was applied to the thermally aged data as this data was only available shortly before the committed publication date of this report. The supervised ML was structured to divide the 0 to 70-day responses as ‘normal’ from 0 to 35 days or ‘anomalous’ from 36 to 70 days, based on cable tensile elongation at break (EAB) insulation characterization. Using 80% of the data for training and 20% for testing, the supervised ML predicted normal versus anomalous was 70% accurate. Important conclusions include: • Accuracy to predict the presence of cable damage is improved from the 2023 effort by more training data. Weighted accuracies for comparisons among the instruments ranged from 67 to 89 % for unsupervised ML and 71 to 99% for supervised ML. • Based on the synthetic data tests, the unsupervised models are more generalizable to unseen anomalies. The Multi-Layer Perceptron classifier (MLP) model reported as high as 99.7% accuracy on the test data, but this dropped to 58.3% when tested on the synthetic data. In contrast, the unsupervised Pointwise model only achieved 89.7% accuracy on the experimental data but reported 78.3% accuracy on the synthetic data. • The best anomaly indicators are higher frequency (400 MHz BW) FDR data. Other tests may be interesting but for this study, this was the best predicter.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Highly sensitive 2D X-ray absorption spectroscopy via physics informed machine learning

Abstract Improving the spatial and spectral resolution of 2D X-ray near-edge absorption structure (XANES) has been a decade-long pursuit to probe local chemical reactions at the nanoscale. However, the poor signal-to-noise ratio in the measured images poses significant challenges in quantitative analysis, especially when the element of interest is at a low concentration. In this work, we developed a post-imaging processing method using deep neural network to reliably improve the signal-to-noise ratio in the XANES images. The proposed neural network model could be trained to adapt to new datasets by incorporating the physical features inherent in the latent space of the XANES images and self-supervised to detect new features in the images and achieve self-consistency. Two examples are presented in this work to illustrate the model’s robustness in determining the valence states of Ni and Co in the LiNi x Mn y Co 1-x-y O 2 systems with high confidence.

36 MATERIALS SCIENCE↗

Scalable 3D reconstruction for X-ray single particle imaging with online machine learning

X-ray free-electron lasers offer unique capabilities for measuring the structure and dynamics of biomolecules, helping us understand the basic building blocks of life. Notably, high-repetition-rate free-electron lasers enable single particle imaging, where individual, weakly scattering biomolecules are imaged under near-physiological conditions with the opportunity to access fleeting states that cannot be captured in cryogenic or crystallized conditions. Existing X-ray single particle reconstruction algorithms, which estimate the particle orientation for each image independently, are slow and memory-intensive when handling the massive datasets generated by emerging free-electron lasers. Here, we introduce X-RAI (X-Ray single particle imaging with Amortized Inference), an online reconstruction framework that estimates the structure of 3D macromolecules from large X-ray single particle datasets. X-RAI consists of a convolutional encoder, which amortizes pose estimation over large datasets, as well as a physics-based decoder, which employs an implicit neural representation to enable high-quality 3D reconstruction in an end-to-end, self-supervised manner. We demonstrate that X-RAI achieves state-of-the-art performance for small-scale datasets in simulation and challenging experimental settings and demonstrate its unprecedented ability to process large datasets containing millions of diffraction images in an online fashion. These abilities signify a paradigm shift in X-ray single particle imaging towards real-time reconstruction.

Computer science↗

Polymers in Deep Eutectic Solvents

The project investigated the behavior of polymers in ionic liquids such as deep eutectic solvents using an array of techniques. These included the development of atomistic force fields, coarse graining these force fields to the united atom level, large scale molecular dynamics (MD) simulations using new thermostat algorithms, and machine learning (ML) methods for the phase behavior. The project demonstrated the feasibility and accuracy of first principles force fields for ionic liquids, deep-eutectic solvents, and urea-water mixtures. A novel hierarchical coarse graining method was then used to develop accurate and efficient united-atom models, using which microsecond simulations were performed for polymers in ionic liquids. These simulations were in quantitative agreement with experiment, thus resolving previous controversies. Methods were also developed to obtain the potential of mean force between complex ions in solution. Finally, supervised ML methods were developed for the phase behavior of polymers in ionic liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Incremental Learning for Passive Microwave Precipitation Retrievals using Advanced Technology Microwave Sounder

Spaceborne passive microwave (PMW) radiometry is central to global precipitation monitoring, yet retrieval uncertainties remain substantial, particularly for cross-track sounders whose variable footprints and channel configurations are optimized for atmospheric temperature and moisture profiling rather than precipitation. Consequently, existing operational products often exhibit angular-dependent biases, limited effective swath utilization, unrealistic rainfall probability distributions, and systematic misclassification of precipitation phase. These limitations are further compounded by the scarcity of globally accurate and representative precipitation observations, as training data from the Dual-frequency Precipitation Radar (DPR) and the Cloud Profiling Radar (CPR) are spatially sparse, lack uniform global coverage, and exhibit heterogeneous error characteristics across precipitation regimes. To address these challenges, this study presents a supervised retrieval algorithm that incrementally trains an ensemble of extreme gradient-boosted decision trees by augmenting base learners with pre-training on reanalysis data and post-training on coincident DPR and CPR observations matched with the Advanced Technology Microwave Sounder (ATMS). By transferring prior information from reanalysis to posterior constraints from radar observations and adopting a sequential detection–estimation strategy for precipitation phase and rate retrieval, the proposed approach yields retrievals across the full ATMS swath that are largely free from persistent deficiencies in current Global Precipitation Measurement (GPM) passive microwave operational products. In particular, the method resolves bimodal artifacts in rainfall retrievals and mitigates systematic high-latitude snowfall biases, including overestimation across the Arctic and underestimation across the Antarctic. Validation against independent Multi-Radar Multi-Sensor (MRMS) data over the Contiguous United States (CONUS) further demonstrates improved performance in precipitation phase detection and rate estimation relative to both reanalysis and current GPM PMW products.

Mahyar Garshasbi↗

LDRD 22A1059-068FP Tailoring the Properties of Multi-Phase Materials Through the Use of Correlative Microscopy and Machine Learning - Poster

High strength alloys with good ductility, hardness, and toughness are needed to meet stringent design requirements for extreme environments. One complication in this pursuit is the evidence that metals rarely exhibit both high strength and good fracture toughness as the underlying mechanisms work in opposition. An exception to this behavior is found in multiphase alloys that form complex microstructures of mixed phases with variable grain sizes and shapes that provide increased fracture toughness by the arrangement of their constituent elements. We propose to explore this phenomenon using state-of-the-art machine learning (ML) techniques in a new and novel manner to identify and correlate the critical microstructural features in a Titanium-10Vanadium-2Iron-3Aluminum (Ti-10V-2Fe-3Al) alloy that is reported to exhibit high strength and fracture toughness. Additionally, we will employ multiple, complementary characterization techniques such as optical microscopy, electron backscatter diffraction (EBSD), energy dispersive spectroscopy (EDS) and scanning electron microscopy to provide multi-layer, quantitative ground truth measures of the microstructures. This data will be used to train a Convolutional Neural Network (CNN) in a semi-supervised environment to identify key microstructural features such as ? platelet dimensions and locations and ?/? phase boundaries and correlate those features with the strength and toughness. Here the ? and ? nomenclature refers to hexagonal close pack (hcp) and body center cubic (bcc) crystal structures, respectively. Previous work has focused on popular alloys and typically used one characterization technique. This research is focused on a promising titanium alloy, uses multiple complimentary characterization tools to provide precise microstructural information and correlates to improved fracture toughness. The resulting ML tool can be trained for additional microstructural features, different alloy(s), and or target mechanical properties.

36 MATERIALS SCIENCE↗

Enhancing Qubit Readout with Autoencoders

In addition to the need for stable and precisely controllable qubits, quantum computers take advantage of good readout schemes. Superconducting qubit states can be inferred from the readout signal transmitted through a dispersively coupled resonator. Here, this work proposes a readout classification method for superconducting qubits based on a neural network pretrained with an autoencoder approach. A neural network is pretrained with qubit readout signals as autoencoders in order to extract relevant features from the data set. Afterward, the pretrained-network inner-layer values are used to perform a classification of the inputs in a supervised manner. We demonstrate that this method can enhance classification performance, particularly for short- and long-time measurements where more traditional methods present inferior performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Self-supervised physics-informed generative networks for phase retrieval from a single X-ray hologram

X-ray phase contrast imaging significantly improves the visualization of structures with weak or uniform absorption, broadening its applications across a wide range of scientific disciplines. Propagation-based phase contrast is particularly suitable for time- or dose-critical in vivo/in situ/operando (tomography) experiments because it requires only a single intensity measurement. However, the phase information of the wave field is lost during the measurement and must be recovered. Conventional algebraic and iterative methods often rely on specific approximations or boundary conditions that may not be met by many samples or experimental setups. In addition, they require manual tuning of reconstruction parameters by experts, making them less adaptable for complex or variable conditions. Here we present a self-learning approach for solving the inverse problem of phase retrieval in the near-field regime of Fresnel theory using a single intensity measurement (hologram). A physics-informed generative adversarial network is employed to reconstruct both the phase and absorbance of the unpropagated wave field in the sample plane from a single hologram. Unlike most state-of-the-art deep learning approaches for phase retrieval, our approach does not require paired, unpaired, or simulated training data. This significantly broadens the applicability of our approach, as acquiring or generating suitable training data remains a major challenge due to the wide variability in sample types and experimental configurations. The algorithm demonstrates robust and consistent performance across diverse imaging conditions and sample types, delivering quantitative, high-quality reconstructions for both simulated data and experimental datasets acquired at beamline P05 at PETRA III (DESY, Hamburg), operated by Helmholtz-Zentrum Hereon. Furthermore, it enables the simultaneous retrieval of both phase and absorption information.

36 MATERIALS SCIENCE↗

Physics-driven learning of Wasserstein GAN for density reconstruction in dynamic tomography

Object density reconstruction from projections containing scattered radiation and noise is of critical importance in many applications. Existing scatter correction and density reconstruction methods may not provide the high accuracy needed in many applications and can break down in the presence of unmodeled or anomalous scatter and other experimental artifacts. Incorporating machine-learning models could prove beneficial for accurate density reconstruction, particularly in dynamic imaging, where the time evolution of the density fields could be captured by partial differential equations or by learning from hydrodynamics simulations. In this work, we demonstrate the ability of learned deep neural networks to perform artifact removal in noisy density reconstructions, where the noise is imperfectly characterized. Here, we use a Wasserstein generative adversarial network (WGAN), where the generator serves as a denoiser that removes artifacts in densities obtained from traditional reconstruction algorithms. We train the networks from large density time-series datasets, with noise simulated according to parametric random distributions that may mimic noise in experiments. The WGAN is trained with noisy density frames as generator inputs, to match the generator outputs to the distribution of clean densities (time series) from simulations. A supervised loss is also included in the training, which leads to an improved density restoration performance. In addition, we employ physics-based constraints such as mass conservation during the network training and application to further enable highly accurate density reconstructions. Our preliminary numerical results show that the models trained in our frameworks can remove significant portions of unknown noise in density time-series data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗