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DOE OSTI2020

Quantified limits of the nuclear landscape

The chart of the nuclides is limited by particle drip lines beyond which nuclear stability to proton or neutron emission is lost. Predicting the range of particle-bound isotopes poses an appreciable challenge for nuclear theory as it involves extreme extrapolations of nuclear masses well beyond the regions where experimental information is available. Still, quantified extrapolations are crucial for a wide variety of applications, including the modeling of stellar nucleosynthesis. We use microscopic nuclear global mass models, current mass data, and Bayesian methodology to provide quantified predictions of proton and neutron separation energies as well as Bayesian probabilities of existence throughout the nuclear landscape all the way to the particle drip lines. Here, we apply nuclear density functional theory with several energy density functionals. We also consider two global mass models often used in astrophysical nucleosynthesis simulations. To account for uncertainties, Bayesian Gaussian processes are trained on the separation-energy residuals for each individual model, and the resulting predictions are combined via Bayesian model averaging. This framework allows to account for systematic and statistical uncertainties and propagate them to extrapolative predictions. We establish and characterize the drip-line regions where the probability that the nucleus is particle- bound decreases from 1 to 0. In these regions, we provide quantified predictions for one- and two-nucleon separation energies. According to our Bayesian model averaging analysis, 7759 nuclei with Z ≤ 119 have a probability of existence ≥ 0.5. The extrapolation results obtained in this study will be put through stringent tests when new experimental information on existence and masses of exotic nuclei becomes available. In this respect, the quantified landscape of nuclear existence obtained in this study should be viewed as a dynamical prediction that will be fine-tuned when new experimental information and improved global mass models become available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Less is More: Bigger Data from Compressive Measurements

Compressive sensing approaches are beginning to take hold in (scanning) transmission electron microscopy (S/TEM) [1,2,3]. Compressive sensing is a mathematical theory about acquiring signals in a compressed form (measurements) and the probability of recovering the original signal by solving an inverse problem [4]. The inverse problem is underdetermined (more unknowns than measurements), so it is not obvious that recovery is possible. Compression is achieved by taking inner products of the signal with measurement weight vectors. Both Gaussian random weights and Bernoulli (0,1) random weights form a large class of measurement vectors for which recovery is possible. The measurements can also be designed through an optimization process. The key insight for electron microscopists is that compressive sensing can be used to increase acquisition speed and reduce dose. Building on work initially developed for optical cameras, this new paradigm will allow electron microscopists to solve more problems in the engineering and life sciences. We will be collecting orders of magnitude more data than previously possible. The reason that we will have more data is because we will have increased temporal/spatial/spectral sampling rates, and we will be able ability to interrogate larger classes of samples that were previously too beam sensitive to survive the experiment. For example consider an in-situ experiment that takes 1 minute. With traditional sensing, we might collect 5 images per second for a total of 300 images. With compressive sensing, each of those 300 images can be expanded into 10 more images, making the collection rate 50 images per second, and the decompressed data a total of 3000 images [3]. But, what are the implications, in terms of data, for this new methodology? Acquisition of compressed data will require downstream reconstruction to be useful. The reconstructed data will be much larger than traditional data, we will need space to store the reconstructions during analysis, and the computational demands for analysis will be higher. Moreover, there will be time costs associated with reconstruction. Deep learning [5] is an approach to address these problems. Deep learning is a hierarchical approach to find useful (for a particular task) representations of data. Each layer of the hierarchy is intended to represent higher levels of abstraction. For example, a deep model of faces might have sinusoids, edges and gradients in the first layer; eyes, noses, and mouths in the second layer, and faces in the third layer. There has been significant effort recently in deep learning algorithms for tasks beyond image classification such as compressive reconstruction [6] and image segmentation [7]. A drawback of deep learning, however, is that training the model requires large datasets and dedicated computational resources (to reduce training time to a few days). A second issue is that deep learning is not user-friendly and the meaning behind the results is usually not interpretable. We have shown it is possible to reduce the data set size while maintaining model quality [8] and developed interpretable models for image classification [9], but the demands are still significant. The key to addressing these problems is to NOT reconstruct the data. Instead, we should design computational sensors that give answers to specific problems. A simple version of this idea is compressive classification [10], where the goal is to classify signal type from a small number of compressed measurements. Classification is a much simpler problem than reconstruction, so 1) much fewer measurements will be necessary, and 2) these measurements will probably not be useful for reconstruction. Other simple examples of computational sensing include determining object volume or the number of objects present in the field of view [11].

Stevens, Andrew↗

DOE OSTI2024

Scalable Risk Assessment of Rare Events in Power Systems With Uncertain Wind Generation and Loads

Risk assessment of rare events has become increasingly important in power system planning and operation with the increasing integration of renewable energy and the presence of system uncertainties. However, quantifying the risk posed by rare events via the traditional method, i.e., Monte Carlo sampling (MCS), incurs substantial computational expense stemming from the vast ensemble of power flow simulations. To accelerate the assessment, this paper proposes a Deep Neural Network (DNN)-kernelized vector-valued Gaussian Process (VVGP) approach with excellent computational efficiency while maintaining high accuracy. Consequently, serving as a surrogate model for the power flow solver, the DNN-kernelized VVGP enables significantly faster but accurate risk assessment compared to the power flow solver. The developed surrogate model evaluates low-order N - k events that contain more than 90% instances by adeptly capturing the topological features while the high-order N - k events are assessed via a power flow solver, thereby striking a balance between computational efficiency and uncertainty quantification accuracy. Moreover, the model incorporates a Support Vector Machine (SVM) classifier to resample concerning low-probability tail events to counteract the biases potentially introduced during the DNN-kernelized VVGP evaluations. Simulations conducted on the modified IEEE 24-bus, 118-bus, and European 1354-bus systems demonstrate that the proposed method maintains the accuracy benchmark set by MCS while significantly reducing computational demands in large-scale power systems as compared to other state-of-the-art methods.

17 WIND ENERGY↗

DOE OSTI2017

Triton: Igiugig Fish Video Analysis (Project Report)

This document summarizes the analysis of video data collected around the Ocean Renewable Power Company’s RivGen® device in the Kvichak River during July and August 2015. Human (manual) analysis of the data was undertaken and used to develop automated algorithms to detect fish in the frames and describe interaction behavior. In addition, a web application, EyeSea, was developed to combine manual and automated processing, so that ultimately the automated algorithms could be used to identify where human analysis was needed (i.e., when fish are present in video frames). The aim of the project was to develop algorithms that could identify video frames with fish present that could then be used to enable faster manual analysis. However, the project has also identified recommendations for future data collection, and research that could help analysis and interpretation. The manual analysis started to look at all data from the start of the deployment; this was to ensure rare events were seen, and initially focused on night-time data when more fish were present. This process highlighted the amount of time taken to identify fish, and ultimately only 42.33 hours of video were reviewed due to the time-consuming analysis. The data were classified as ‘Fish’, when the reviewer was confident it was a fish, and ‘Maybe’ fish, when it was difficult to distinguish. This was based on the movement, shape and color characteristics. ‘Fish’ were further classified as ‘adult’, ‘juvenile’, or ‘unidentifiable’. Behavioral attributes were noted, which were broadly divided into passive and avoidance activities. In over 42 hours data, there were only 20 potential contact interactions, of which 3 were ‘Maybe’ classifications, 12 were juveniles and 5 were adults; on only one occasion was an actual contact confirmed, and this was an adult fish with the camera, not the turbine itself. This also highlights the difficulties associated with confirming a strike or collision event as occurring or being a near-miss. More interactions were detected at night; this was probably biased by nighttime artificial light use, which may have attracted fish, but also could have increased detection probability as the light is reflected from the fish itself. For the algorithm development, background subtraction, optical flow, and deep learning techniques were considered. The deep learning approach was determined as needing too much training data for this application, and therefore was not continued. The optical flow analysis was considered promising, but did not give immediate results, so would need further investigation. Therefore, background subtraction was the main focus. Three methods of background subtraction were tried: Robust Principal Components Analysis (RPCA), Gaussian Mixture Model (GMM) and Video Background Extraction(ViBE). A classification technique was then applied to the foreground images to determine fish presence. Using this combination, it was found that fish could be accurately detected when occupying more pixels (>200 pixels, 98.2% correct; 100-200 pixels, 99.6% correct; 5-100 pixels, 85.4% correct; 2-5 pixels, 66.3% correct). In parallel, EyeSea was developed to convert the video data to a usable form and to enable manual and automated analysis of the data that would have a standardized output. Recommendations for further research, and standardized methods for data collection are given.

13 HYDRO ENERGY↗

NASA NTRS2005

Initial Kernel Timing Using a Simple PIM Performance Model

This presentation will describe some initial results of paper-and-pencil studies of 4 or 5 application kernels applied to a processor-in-memory (PIM) system roughly similar to the Cascade Lightweight Processor (LWP). The application kernels are: * Linked list traversal * Sun of leaf nodes on a tree * Bitonic sort * Vector sum * Gaussian elimination The intent of this work is to guide and validate work on the Cascade project in the areas of compilers, simulators, and languages. We will first discuss the generic PIM structure. Then, we will explain the concepts needed to program a parallel PIM system (locality, threads, parcels). Next, we will present a simple PIM performance model that will be used in the remainder of the presentation. For each kernel, we will then present a set of codes, including codes for a single PIM node, and codes for multiple PIM nodes that move data to threads and move threads to data. These codes are written at a fairly low level, between assembly and C, but much closer to C than to assembly. For each code, we will present some hand-drafted timing forecasts, based on the simple PIM performance model. Finally, we will conclude by discussing what we have learned from this work, including what programming styles seem to work best, from the point-of-view of both expressiveness and performance.

BRIEFING CHARTS↗

NASA NTRSDate not supplied

Classifying Agnostic Biosignatures using Raman, VNIR, and Elemental Data

How can we use our current wealth of terrestrial data, encompassing biogenic and abiogenic systems, to determine the distinguishing properties of life? SCOBI (Statistical Classification of Biosignature Information) uses machine learning techniques to algorithmically identify combinations of measurements that are “indicative of life”. A set of ~1000 observations, comprising elemental abundance, isotopic fractionation, VNIR reflectance, and (in progress) Raman spectra, have been assembled from existing literature and databases. The observations cover systems classified as “indicative alive” (e.g., cells, vegetation), “indicative non-alive” (e.g., fossils, teeth), “mixed indicative” (e.g., soil, pond water), or “non-indicative” (e.g., rocks, meteorites). VNIR data was preprocessed by linear interpolation from 400-2100 nm and smoothed with a Savitzky-Golay filter. To limit the amount of Earth-biochemistry-specific (non-agnostic) information included, the first five spectral features extracted were number of peaks, number of troughs, mean reflectance, mean peak width, and broadest peak width. To help further emphasize agnostic biosignatures, Earth-specific features such as chlorophylls have been manually flagged so that feature importance with and without them can be compared. Classifiers including k-nearest neighbors (KNN), Gaussian Naïve Bayes (GNB), logistic regression (LR), random forest (RF), and support vector machine (SVM) were implemented, as was a combination voting classifier. Performance metrics included false positive rates, false negative rates, and AUC with 50-50 test/train splits (Monte Carlo simulations). Key takeaways from this stage, prior to the inclusion of Raman spectra, are (1) the overall success rate of 0.933 AUC was most heavily influenced by the elemental abundance data; and (2) VNIR reflectance had the lowest classification performance with 0.52 AUC (58% of objects correctly classified). The next steps are to complete integration of Raman spectral data and to improve the approach to pre-processing and feature extraction for both types of spectral data, such as automated baseline removal, whole spectrum matching, and dimensionality reduction.

Biosignatures↗

DOE OSTI2023

Peri-Net-Pro: the neural processes with quantified uncertainty for crack patterns

Abstract This paper develops a deep learning tool based on neural processes (NPs) called the Peri-Net-Pro, to predict the crack patterns in a moving disk and classifies them according to the classification modes with quantified uncertainties. In particular, image classification and regression studies are conducted by means of convolutional neural networks (CNNs) and NPs. First, the amount and quality of the data are enhanced by using peridynamics to theoretically compensate for the problems of the finite element method (FEM) in generating crack pattern images. Second, case studies are conducted with the prototype microelastic brittle (PMB), linear peridynamic solid (LPS), and viscoelastic solid (VES) models obtained by using the peridynamic theory. The case studies are performed to classify the images by using CNNs and determine the suitability of the PMB, LBS, and VES models. Finally, a regression analysis is performed on the crack pattern images with NPs to predict the crack patterns. The regression analysis results confirm that the variance decreases when the number of epochs increases by using the NPs. The training results gradually improve, and the variance ranges decrease to less than 0.035. The main finding of this study is that the NPs enable accurate predictions, even with missing or insufficient training data. The results demonstrate that if the context points are set to the 10th, 100th, 300th, and 784th, the training information is deliberately omitted for the context points of the 10th, 100th, and 300th, and the predictions are different when the context points are significantly lower. However, the comparison of the results of the 100th and 784th context points shows that the predicted results are similar because of the Gaussian processes in the NPs. Therefore, if the NPs are employed for training, the missing information of the training data can be supplemented to predict the results.

Mathematics↗

DOE OSTI2024

Hyper‐Local Temperature Prediction Using Detailed Urban Climate Informatics

The accurate modeling of urban microclimate is a challenging task given the high surface heterogeneity of urban land cover and the vertical structure of street morphology. Recent years have witnessed significant efforts in numerical modeling and data collection of the urban environment. Nonetheless, it is difficult for the physical‐based models to fully utilize the high‐resolution data under the constraints of computing resources. The advancement in machine learning (ML) techniques offers the computational strength to handle the massive volume of data. In this study, we proposed a modeling framework that uses ML approach to estimate point‐scale street‐level air temperature from the urban‐resolving meso‐scale climate model and a suite of hyper‐resolution urban geospatial data sets, including three‐dimensional urban morphology, parcel‐level land use inventory, and weather observations from a sensor network. We implemented this approach in the City of Chicago as a case study to demonstrate the capability of the framework. The proposed approach vastly improves the resolution of temperature predictions in cities, which will help the city with walkability, drivability, and heat‐related behavioral studies. Moreover, we tested the model's reliability on out‐of‐sample locations to investigate the modeling uncertainties and the application potentials to the other areas. This study aims to gain insights into next‐gen urban climate modeling and guide the observation efforts in cities to build the strength for the holistic understanding of urban microclimate dynamics.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Mapping causal patterns in crystalline solids

The evolution of the atomic structures of the combinatorial library of Sm-substituted thin film BiFeO 3 along the phase transition boundary from the ferroelectric rhombohedral phase to the non-ferroelectric orthorhombic phase is explored using scanning transmission electron microscopy. Localized properties, including polarization, lattice parameter, and chemical composition, are parameterized from atomic-scale imaging, and their causal relationships are reconstructed using a linear non-Gaussian acyclic model. This approach is further extended to explore the spatial variability of the causal coupling using the sliding window transform method, which revealed that new causal relationships emerged at both the expected locations, such as domain walls and interfaces, and at additional regions forming clusters in the vicinity of the walls or spatially distributed features. While the exact physical origins of these relationships are unclear, they likely represent nanophase-separated regions in the morphotropic phase boundaries. Overall, we posit that an in-depth understanding of complex disordered materials away from thermodynamic equilibrium necessitates understanding not only the generative processes that can lead to observed microscopic states but also the causal links between multiple interacting subsystems.

Causal inference↗

DOE OSTI2016

MRI-alone radiation therapy planning for prostate cancer: Automatic fiducial marker detection

Purpose: The feasibility of radiation therapy treatment planning using substitute computed tomography (sCT) generated from magnetic resonance images (MRIs) has been demonstrated by a number of research groups. One challenge with an MRI-alone workflow is the accurate identification of intraprostatic gold fiducial markers, which are frequently used for prostate localization prior to each dose delivery fraction. This paper investigates a template-matching approach for the detection of these seeds in MRI. Methods: Two different gradient echo T1 and T2* weighted MRI sequences were acquired from fifteen prostate cancer patients and evaluated for seed detection. For training, seed templates from manual contours were selected in a spectral clustering manifold learning framework. This aids in clustering “similar” gold fiducial markers together. The marker with the minimum distance to a cluster centroid was selected as the representative template of that cluster during training. During testing, Gaussian mixture modeling followed by a Markovian model was used in automatic detection of the probable candidates. The probable candidates were rigidly registered to the templates identified from spectral clustering, and a similarity metric is computed for ranking and detection. Results: A fiducial detection accuracy of 95% was obtained compared to manual observations. Expert radiation therapist observers were able to correctly identify all three implanted seeds on 11 of the 15 scans (the proposed method correctly identified all seeds on 10 of the 15). Conclusions: An novel automatic framework for gold fiducial marker detection in MRI is proposed and evaluated with detection accuracies comparable to manual detection. When radiation therapists are unable to determine the seed location in MRI, they refer back to the planning CT (only available in the existing clinical framework); similarly, an automatic quality control is built into the automatic software to ensure that all gold seeds are either correctly detected or a warning is raised for further manual intervention.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Pulsed Thermal Tomography Nondestructive Examination of Additively Manufactured Reactor Materials and Components (Final Technical Report)

Metal Additive Manufacturing (AM) is a promising method for cost-efficient fabrication of complex shape structures for applications in harsh environment, such as in a nuclear reactor. However, internal defects (pores) occur in high-strength AM alloys, which are manufactured with Laser Powder Bed Fusion (LPBF) AM method. Pulsed Infrared Thermography (PIT) is an efficient nondestructive evaluation (NDE) method to examine actual structures, because this method offers one-sided non-contact measurements, and fast processing of large sample areas. However, imaging of material defects, particularly defects with sizes at microscopic level, is challenging. In this report, we benchmark the performance of several Unsupervised Learning (UL) algorithms designed to enhance imaging of microscopic defects in metals with PIT. UL aims to learn the latent principal patterns (dictionaries) in PIT data to detect defects with minimal human supervision. Performance of Independent Component Analysis (ICA), Sparse Coding (SC), Principal Component Analysis (PCA) and Exploratory Factor Analysis (EFA) was compared using F-score, UL model training time and defects reconstruction time. We obtained the average F-score of 0.75, and a highest F-score of 0.89 for the EFA algorithm. Overall, EFA outperforms other UL algorithms considered in this study. In another approach, we investigate Thermal Tomography (TT), which is a computational method for reconstruction of depth profile of internal material defects from PIT nondestructive evaluation (NDE). TT algorithm obtains depth reconstructions of thermal effusivity, which has been shown to provide visualization of subsurface internals defects in metals. In many applications, one needs to determine the defect shape and orientation from reconstructed effusivity images. Interpretation of TT images is non-trivial because of blurring, which increases with depth due to heat diffusion-based nature of image formation. We have developed a deep learning convolutional neural network (CNN) to classify size and orientation of subsurface material defects in TT images. CNN was trained with TT images produced with computer simulations of 2D metallic structures (thin plates) containing elliptical subsurface voids. Performance of CNN was investigated using test TT images developed with computer simulations of plates containing elliptical defects, and defects with shape imported from scanning electron microscopy (SEM) images. CNN demonstrated the ability to classify radii and angular orientation of elliptical defects in previously unseen test TT images. We have also demonstrated that CNN trained on TT images of elliptical defects is capable of classifying shape and orientation of irregular defects. Training the CNN on irregular defect shapes instead of on elliptical shapes would make the resulting classifications more descriptive of actual defect shapes. However, this requires a much higher volume of SEM images of material defects, which are difficult to obtain because of random occurrence of defects in LPBF. To address this challenge, we developed a generative adversarial network (GAN) to augment the existing dataset of SEM defect images. The GAN model is demonstrated to create novel yet realistic defect shapes that can be used as input for simulated PTT images to train CNN. We also investigate several approaches based on Gaussian Random Circle and Bezier Curves for constructing parametric models of irregular-shape defects.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Deformable segmentation of 3D MR prostate images via distributed discriminative dictionary and ensemble learning

Purpose: Automatic prostate segmentation from MR images is an important task in various clinical applications such as prostate cancer staging and MR-guided radiotherapy planning. However, the large appearance and shape variations of the prostate in MR images make the segmentation problem difficult to solve. Traditional Active Shape/Appearance Model (ASM/AAM) has limited accuracy on this problem, since its basic assumption, i.e., both shape and appearance of the targeted organ follow Gaussian distributions, is invalid in prostate MR images. To this end, the authors propose a sparse dictionary learning method to model the image appearance in a nonparametric fashion and further integrate the appearance model into a deformable segmentation framework for prostate MR segmentation. Methods: To drive the deformable model for prostate segmentation, the authors propose nonparametric appearance and shape models. The nonparametric appearance model is based on a novel dictionary learning method, namely distributed discriminative dictionary (DDD) learning, which is able to capture fine distinctions in image appearance. To increase the differential power of traditional dictionary-based classification methods, the authors' DDD learning approach takes three strategies. First, two dictionaries for prostate and nonprostate tissues are built, respectively, using the discriminative features obtained from minimum redundancy maximum relevance feature selection. Second, linear discriminant analysis is employed as a linear classifier to boost the optimal separation between prostate and nonprostate tissues, based on the representation residuals from sparse representation. Third, to enhance the robustness of the authors' classification method, multiple local dictionaries are learned for local regions along the prostate boundary (each with small appearance variations), instead of learning one global classifier for the entire prostate. These discriminative dictionaries are located on different patches of the prostate surface and trained to adaptively capture the appearance in different prostate zones, thus achieving better local tissue differentiation. For each local region, multiple classifiers are trained based on the randomly selected samples and finally assembled by a specific fusion method. In addition to this nonparametric appearance model, a prostate shape model is learned from the shape statistics using a novel approach, sparse shape composition, which can model nonGaussian distributions of shape variation and regularize the 3D mesh deformation by constraining it within the observed shape subspace. Results: The proposed method has been evaluated on two datasets consisting of T2-weighted MR prostate images. For the first (internal) dataset, the classification effectiveness of the authors' improved dictionary learning has been validated by comparing it with three other variants of traditional dictionary learning methods. The experimental results show that the authors' method yields a Dice Ratio of 89.1% compared to the manual segmentation, which is more accurate than the three state-of-the-art MR prostate segmentation methods under comparison. For the second dataset, the MICCAI 2012 challenge dataset, the authors' proposed method yields a Dice Ratio of 87.4%, which also achieves better segmentation accuracy than other methods under comparison. Conclusions: A new magnetic resonance image prostate segmentation method is proposed based on the combination of deformable model and dictionary learning methods, which achieves more accurate segmentation performance on prostate T2 MR images.

60 APPLIED LIFE SCIENCES↗