AI-based design of a nuclear reactor core.

The authors developed an artificial intelligence (AI)-based algorithm for the design and optimization of a nuclear reactor core based on a flexible geometry and demonstrated a 3× improvement in the selected performance metric: temperature peaking factor. The rapid development of advanced, and specifically, additive manufacturing (3-D printing) and its introduction into advanced nuclear core design through the Transformational Challenge Reactor program have presented the opportunity to explore the arbitrary geometry design of nuclear-heated structures. The primary challenge is that the arbitrary geometry design space is vast and requires the computational evaluation of many candidate designs, and the multiphysics simulation of nuclear systems is very time-intensive. Therefore, the authors developed a machine learning-based multiphysics emulator and evaluated thousands of candidate geometries on Summit, Oak Ridge National Laboratory's leadership class supercomputer. The results presented in this work demonstrate temperature distribution smoothing in a nuclear reactor core through the manipulation of the geometry, which is traditionally achieved in light water reactors through variable assembly loading in the axial direction and fuel shuffling during refueling in the radial direction. The conclusions discuss the future implications for nuclear systems design with arbitrary geometry and the potential for AI-based autonomous design algorithms.

Volumetric Segmentation via Neural Networks Improves Neutron Crystallography Data Analysis.

Crystallography is the powerhouse technique for molecular structure determination, with applications in fields ranging from energy storage to drug design. Accurate structure determination, however, relies partly on determining the precise locations and integrated intensities of Bragg peaks in the resulting data. Here, we describe a method for Bragg peak integration that is accomplished using neural networks. The network is based on a U-Net and identifies peaks in three-dimensional reciprocal space through segmentation, allowing prediction of the full 3D peak shape from noisy data that is commonly difficult to process. The procedure for generating appropriate training sets is detailed. Trained networks achieve Dice coefficients of 0.82 and mean IoUs of 0.69. Carrying out integration over entire datasets, it is demonstrated that integrating neural network-predicted peaks results in improved intensity statistics. Furthermore, using a second dataset, the possibility of transfer learning between datasets is shown. Given the ubiquity and growing complexity of crystallography, we anticipate integration by machine learning to play an increasingly important role across the physical sciences. These early results demonstrate the applicability of deep learning techniques for integrating crystallography data and suggest a possible role in the next generation of crystallography experiments.

BraggNet: integrating Bragg peaks using neural networks.

Neutron crystallography offers enormous potential to complement structures from X-ray crystallography by clarifying the positions of low-Z elements, namely hydrogen. Macromolecular neutron crystallography, however, remains limited, in part owing to the challenge of integrating peak shapes from pulsed-source experiments. To advance existing software, this article demonstrates the use of machine learning to refine peak locations, predict peak shapes and yield more accurate integrated intensities when applied to whole data sets from a protein crystal. The artificial neural network, based on the U-Net architecture commonly used for image segmentation, is trained using about 100 000 simulated training peaks derived from strong peaks. After 100 training epochs (a round of training over the whole data set broken into smaller batches), training converges and achieves a Dice coefficient of around 65%, in contrast to just 15% for negative control data sets. Integrating whole peak sets using the neural network yields improved intensity statistics compared with other integration methods, including k-nearest neighbours. These results demonstrate, for the first time, that neural networks can learn peak shapes and be used to integrate Bragg peaks. It is expected that integration using neural networks can be further developed to increase the quality of neutron, electron and X-ray crystallography data.

Improving the accuracy and resolution of neutron crystallographic data by three-dimensional profile fitting of Bragg peaks in reciprocal space.

Neutron crystallography is a powerful technique for directly visualizing the locations of H atoms in biological macromolecules. This information has provided key new insights into enzyme mechanisms, ligand binding and hydration. However, despite the importance of this information, the application of neutron crystallography in biology has been limited by the relatively low flux of available neutron beams and the large incoherent neutron scattering from hydrogen, both of which contribute to weak diffraction data with relatively low signal-to-background ratios. A method has been developed to fit weak data based on three-dimensional profile fitting of Bragg peaks in reciprocal space by an Ikeda-Carpenter function with a bivariate Gaussian. When applied to data collected from three different proteins, three-dimensional profile fitting yields intensities with higher correlation coefficients (CC1/2) at high resolutions, decreased Rfree factors, extended resolutions and improved nuclear density maps. Importantly, additional features are revealed in nuclear density maps that may provide additional scientific information. These results suggest that three-dimensional profile fitting will help to extend the capabilities of neutron macromolecular crystallography.

Total variation-based neutron computed tomography.

We perform the neutron computed tomography reconstruction problem via an inverse problem formulation with a total variation penalty. In the case of highly under-resolved angular measurements, the total variation penalty suppresses high-frequency artifacts which appear in filtered back projections. In order to efficiently compute solutions for this problem, we implement a variation of the split Bregman algorithm; due to the error-forgetting nature of the algorithm, the computational cost of updating can be significantly reduced via very inexact approximate linear solvers. We present the effectiveness of the algorithm in the significantly low-angular sampling case using synthetic test problems as well as data obtained from a high flux neutron source. The algorithm removes artifacts and can even roughly capture small features when an extremely low number of angles are used.

Big data and deep data in scanning and electron microscopies: deriving functionality from multidimensional data sets.

The development of electron and scanning probe microscopies in the second half of the twentieth century has produced spectacular images of the internal structure and composition of matter with nanometer, molecular, and atomic resolution. Largely, this progress was enabled by computer-assisted methods of microscope operation, data acquisition, and analysis. Advances in imaging technology in the beginning of the twenty-first century have opened the proverbial floodgates on the availability of high-veracity information on structure and functionality. From the hardware perspective, high-resolution imaging methods now routinely resolve atomic positions with approximately picometer precision, allowing for quantitative measurements of individual bond lengths and angles. Similarly, functional imaging often leads to multidimensional data sets containing partial or full information on properties of interest, acquired as a function of multiple parameters (time, temperature, or other external stimuli). Here, we review several recent applications of the big and deep data analysis methods to visualize, compress, and translate this multidimensional structural and functional data into physically and chemically relevant information.

Hyperspectral agricultural mapping using support vector machine-based endmember extraction (SVM-BEE).

Extracting endmembers from remotely-sensed images of vegetated areas can present difficulties. In this research, we applied a recently-developed endmember-extraction algorithm based on Support Vector Machines to the problem of semi-autonomous estimation of vegetation endmembers from a hyperspectral image. This algorithm, referred to as Support Vector Machine-Based Endmember Extraction (SVM-BEE), accurately and rapidly yields a computed representation of hyperspectral data that can accommodate multiple distributions. The number of distributions is identified without prior knowledge, based upon this representation. Prior work established that SVM-BEE is robustly noise-tolerant and can semi-automatically estimate endmembers; synthetic data and a geologic scene were previously analyzed. Here we compared the efficacies of SVM-BEE, N-FINDR, and SMACC algorithms in extracting endmembers from a real, predominantly-agricultural scene. SVM-BEE estimated vegetation and other endmembers for all classes in the image, which N-FINDR and SMACC failed to do. SVM-BEE was consistent in the endmembers that it estimated across replicate trials. Spectral angle mapper (SAM) classifications based on SVM-BEE-estimated endmembers were significantly more accurate compared with those based on N-FINDR- and (in general) SMACC-endmembers. Linear spectral unmixing accrued overall accuracies similar to those of SAM.

Independent component analysis of nanomechanical responses of cantilever arrays.

The ability to detect and identify chemical and biological elements in air or liquid environments is of far reaching importance. Performing this task using technology that minimally impacts the perceived environment is the ultimate goal. The development of functionalized cantilever arrays with nanomechanical sensing is an important step towards this goal. This report couples the feature extraction abilities of independent component analysis (ICA) and the classification techniques of neural networks to analyze the signals produced by microcantilever-array-based nanomechanical sensors. The unique capabilities of this analysis unleash the potential of this sensing technology to accurately identify chemical mixtures and concentrations. Furthermore, it is demonstrated that the knowledge of how the sensor array reacts to individual analytes in isolation is sufficient information to decode mixtures of analytes--a substantial benefit, significantly increasing the analytical utility of these sensing devices.

Improving the accuracy of volumetric segmentation using pre-processing boundary detection and image reconstruction.

The concentration edge -detection and Gegenbauer image-reconstruction methods were previously shown to improve the quality of segmentation in magnetic resonance imaging. In this study, these methods are utilized as a pre-processing step to the Weibull E-SD field segmentation. It is demonstrated that the combination of the concentration edge detection and Gegenbauer reconstruction method improves the accuracy of segmentation for the simulated test data and real magnetic resonance images used in this study.

Improving tissue segmentation of human brain MRI through preprocessing by the Gegenbauer reconstruction method.

The Gegenbauer image reconstruction method, previously shown to improve the quality of magnetic resonance images, is utilized in this study as a segmentation preprocessing step. It is demonstrated that, for all simulated and real magnetic resonance images used in this study, the Gegenbauer reconstruction method improves the accuracy of segmentation. Although it is more desirable to use the k-space data for the Gegenbauer reconstruction method, only information acquired from MR images is necessary for the reconstruction, making the procedure completely self-contained and viable for all human brain segmentation algorithms.

A method to reduce the Gibbs ringing artifact in MRI scans while keeping tissue boundary integrity.

Gibbs ringing is a well known artifact that effects reconstruction of images having discontinuities. This is a problem in the reconstruction of magnetic resonance imaging (MRI) data due to the many different tissues normally present in each scan. The Gibbs ringing artifact manifests itself at the boundaries of the tissues, making it difficult to determine the structure of the brain tissue. The Gegenbauer reconstruction method has been shown to effectively eliminate the effects of Gibbs ringing in other applications. This paper presents the application of the Gegenbauer reconstruction method to neuro-imaging.