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The confluence of ultrafast computers with large memory, rapid progress in Machine Learning (ML) algorithms, and the availability of large datasets place multiple engineering fields at the threshold of dramatic progress. However, a unique challenge in nuclear engineering is data scarcity because experimentation on nuclear systems is usually more expensive and time-consuming than most other disciplines. One potential way to resolve the data scarcity issue is deep generative learning, which uses certain ML models to learn the underlying distribution of existing data and generate synthetic samples that resemble the real data. In this way, one can significantly expand the dataset to train more accurate predictive ML models. In this study, our objective is to evaluate the effectiveness of data augmentation using variational autoencoder (VAE)-based deep generative models. We investigated whether the data augmentation leads to improved accuracy in the predictions of a deep neural network (DNN) model trained using the augmented data. Additionally, the DNN prediction uncertainties are quantified using Bayesian Neural Networks (BNN) and conformal prediction (CP) to assess the impact on predictive uncertainty reduction. To test the proposed methodology, we used TRACE simulations of steady-state void fraction data based on the NUPEC Boiling Water Reactor Full-size Fine-mesh Bundle Test (BFBT) benchmark. We found that augmenting the training dataset using VAEs has improved the DNN model's predictive accuracy, improved the prediction confidence intervals, and reduced the prediction uncertainties.

Low-light images are commonly encountered in real-world scenarios, and numerous low-light image enhancement (LLIE) methods have been proposed to improve the visibility of these images. The primary goal of LLIE is to generate clearer images that are more visually pleasing to humans. However, the impact of LLIE methods in high-level vision tasks, such as image classification and object detection, which rely on high-quality image datasets, is not well {explored}. To explore the impact, we comprehensively evaluate LLIE methods on these high-level vision tasks by utilizing an empirical investigation comprising image classification and object detection experiments. The evaluation reveals a dichotomy: {\textit{While Low-Light Image Enhancement (LLIE) methods enhance human visual interpretation, their effect on computer vision tasks is inconsistent and can sometimes be harmful. }} Our findings suggest a disconnect between image enhancement for human visual perception and for machine analysis, indicating a need for LLIE methods tailored to support high-level vision tasks effectively. This insight is crucial for the development of LLIE techniques that align with the needs of both human and machine vision., Comment: 8 pages,8 figures

Inspired by the unconstrained PPE (UPPE) formulation [Liu, Liu, & Pego 2007 Comm. Pure Appl. Math., 60 pp. 1443], we previously proposed the GePUP formulation [Zhang 2016 J. Sci. Comput., 67 pp. 1134] for numerically solving the incompressible Navier-Stokes equations (INSE) on no-slip domains. In this paper, we propose GePUP-E and GePUP-ES, variants of GePUP that feature (a) electric boundary conditions with no explicit enforcement of the no-penetration condition, (b) equivalence to the no-slip INSE, (c) exponential decay of the divergence of an initially non-solenoidal velocity, and (d) monotonic decrease of the kinetic energy. Different from UPPE, the GePUP-E and GePUP-ES formulations are of strong forms and are designed for finite volume/difference methods under the framework of method of lines. Furthermore, we develop semi-discrete algorithms that preserve (c) and (d) and fully discrete algorithms that are fourth-order accurate for velocity both in time and in space. These algorithms employ algebraically stable time integrators in a black-box manner and only consist of solving a sequence of linear equations in each time step. Results of numerical tests confirm our analysis., Comment: Yang Li and Shubo Zhao are co-first authors with equal contributions, 37 pages

Deep generative models (DGMs) have proven to be powerful in generating realistic data samples. Their capability to learn the underlying distribution of a dataset enable them to generate synthetic data samples that closely resemble the original training dataset, thus addressing the challenge of data scarcity. In this work, we investigated the capabilities of DGMs by developing a conditional variational autoencoder (CVAE) model to augment the critical heat flux (CHF) measurement data that was used to generate the 2006 Groeneveld lookup table. To determine how this approach compared to traditional methods, a fine-tuned deep neural network (DNN) regression model was created and evaluated with the same dataset. Both the CVAE and DNN models achieved small mean absolute relative errors, with the CVAE model maintaining more favorable results. To quantify the uncertainty in the model's predictions, uncertainty quantification (UQ) was performed with repeated sampling of the CVAE model and ensembling of the DNN model. Following UQ, the DNN ensemble notably improved performance when compared to the baseline DNN model, while the CVAE model achieved similar results to its non-UQ results. The CVAE model was shown to have significantly less variability and a higher confidence after assessment of the prediction-wise relative standard deviations. Evaluating domain generalization, both models achieved small mean error values when predicting both inside and outside the training domain, with predictions outside the training domain showing slightly larger errors. Overall, the CVAE model was comparable to the DNN regression model in predicting CHF values but with better uncertainty behavior.

The development of Crud-Induced Power Shift (CIPS) is an operational challenge in Pressurized Water Reactors that is due to the development of crud on the fuel rod cladding. The available predictive tools developed previously, usually based on fundamental physics, are computationally expensive and have shown differing degrees of accuracy. This work proposes a completely top-down approach to predict CIPS instances on an assembly level with reactor-specific calibration built-in. Built using artificial neural networks, this work uses a three-dimensional convolutional approach to leverage the image-like layout of the input data. As a classifier, the convolutional neural network model predicts whether a given assembly will experience CIPS as well as the time of occurrence during a given cycle. This surrogate model is both trained and tested using a combination of calculated core model parameters and measured plant data from Unit 1 of the Catawba Nuclear Station. After the evaluation of its performance using various metrics, Monte Carlo dropout is employed for extensive uncertainty quantification of the model predictions. The results indicate that this methodology could be a viable approach in predicting CIPS with an assembly-level resolution across both clean and afflicted cycles, while using limited computational resources.

As a fundamental structural feature, the symmetry of materials determines the exotic quantum properties in transition metal dichalcogenides (TMDs) with charge density wave (CDW). Breaking the inversion symmetry, the Janus structure, an artificially constructed lattice, provides an opportunity to tune the CDW states and the related properties. However, limited by the difficulties in atomic-level fabrication and material stability, the experimental visualization of the CDW states in 2D TMDs with Janus structure is still rare. Here, using surface selenization of VTe2, we fabricated monolayer Janus VTeSe. With scanning tunneling microscopy, an unusual root13-root13 CDW state with threefold rotational symmetry breaking was observed and characterized. Combined with theoretical calculations, we find this CDW state can be attributed to the charge modulation in the Janus VTeSe, beyond the conventional electron-phonon coupling. Our findings provide a promising platform for studying the CDW states and artificially tuning the electronic properties toward the applications.

Low-light image enhancement (LLIE) aims to improve low-illumination images. However, existing methods face two challenges: (1) uncertainty in restoration from diverse brightness degradations; (2) loss of texture and color information caused by noise suppression and light enhancement. In this paper, we propose a novel enhancement approach, CodeEnhance, by leveraging quantized priors and image refinement to address these challenges. In particular, we reframe LLIE as learning an image-to-code mapping from low-light images to discrete codebook, which has been learned from high-quality images. To enhance this process, a Semantic Embedding Module (SEM) is introduced to integrate semantic information with low-level features, and a Codebook Shift (CS) mechanism, designed to adapt the pre-learned codebook to better suit the distinct characteristics of our low-light dataset. Additionally, we present an Interactive Feature Transformation (IFT) module to refine texture and color information during image reconstruction, allowing for interactive enhancement based on user preferences. Extensive experiments on both real-world and synthetic benchmarks demonstrate that the incorporation of prior knowledge and controllable information transfer significantly enhances LLIE performance in terms of quality and fidelity. The proposed CodeEnhance exhibits superior robustness to various degradations, including uneven illumination, noise, and color distortion., Comment: 10 pages, 13 figures

With the rapid industrial development, many dye pollutants have entered the water, along with heavy metals like As, leading to complex pollution that threatens the ecological environment and human health. Therefore, designing an effective strategy for treating complex dye wastewater is urgent. Herein, we have constructed high-purity pyrite FeS$_2$ nanoplates as bifunctional catalysts for the simultaneous removal of dyes and arsenite (As(III)).

The goal of this work is to develop accurate Machine Learning (ML) models for predicting the assembly axial neutron flux profiles in the SAFARI-1 research reactor, trained by measurement data from historical cycles. The data-driven nature of ML models makes them susceptible to uncertainties which are introduced by sources such as noise in training data, incomplete coverage of the domain, extrapolation and imperfect model architectures. To this end, we also aim at quantifying the approximation uncertainties of the ML model predictions. Previous work using Deep Neural Networks (DNNs) has been successful for fuel assemblies in SAFARI-1, however, not as accurate for control follower assemblies. The aim of this work is to improve the ML models for the control assemblies by a combination of supervised and unsupervised ML algorithms. The $k$-means and Affinity Propagation unsupervised ML algorithms are employed to identify clusters in the set of the measured axial neutron flux profiles. Then, regression-based supervised ML models using DNN (with prediction uncertainties quantified with Monte Carlo dropout) and Gaussian Process (GP) are trained for different clusters and the prediction uncertainty is estimated. It was found that applying the proposed procedure improves the prediction accuracy for the control assemblies and reduces the prediction uncertainty. Flux shapes predicted by DNN and GP are very close, and the overall accuracy became comparable to the fuel assemblies. The prediction uncertainty is however smaller for GP models., Comment: 29 pages, 11 figures

We investigate the speed of sound and polytropic index of quantum chromodynamics (QCD) matter in the full phase diagram based on a 3-flavor Polyakov-looped Nambu-Jona-Lasinio (pNJL) model. The speed of sound and polytropic index in isothermal and adiabatic cases all have a dip structure at the low chemical potential side of the chiral phase transition boundary, and these quantities reach their global minimum values at the critical endpoint (CEP) but are not completely zero, where the values in adiabatic are lightly greater than those in isothermal. Different from the speed of sound, the polytropic index also exists a peak around the chiral phase transition boundary. Along the hypothetical chemical freeze-out lines, the speed of sound rapidly decreases near the CEP, followed by a small spinodal behavior, while the polytropic index, especially in isothermal, exhibits a more pronounced and nearly closed to zero dip structure as it approaches the CEP., Comment: 7 pages, 5 figures

van der Waals (vdW) layered materials exhibit fruitful novel physical properties. The energy band of such materials depends strongly on their structures and a tremendous variation in their physical properties can be deduced from a tiny change in inter-layer spacing, twist angle, or in-plane strain. In this work, a kind of vdW layered material of spiral antimonene is constructed, and the strain effects in the material are studied. The spiral antimonene is grown on a germanium (Ge) substrate and is induced by a helical dislocation penetrating through few-atomic-layers of antimonene (\b{eta}-phase). The as-grown spiral is intrinsically strained and the lattice distortion is found to be pinned around the dislocation. Both spontaneous inter-layer twist and in-plane anisotropic strain are observed in scanning tunneling microscope (STM) measurements. The strain in the spiral antimonene can be significantly modified by STM tip interaction, leading to a variation in the surface electronic density of states (DOS) and a large modification in the work function of up to a few hundreds of milli-electron-volts (meV). Those strain effects are expected to have potential applications in building up novel piezoelectric devices., Comment: 11 pages, 4 figures, Supporting Information

Negative Poisson's ratio as the anomalous characteristic generally exists in artificial architectures, such as re-entrant and honeycomb structures. The structures with negative Poisson's ratio have attracted intensive attention due to their unique auxetic effect and many promising applications in shear resistant and energy absorption fields. However, experimental observation of negative Poisson's ratio in natural materials barely happened, although various two-dimensional layered materials are predicted in theory. Herein, we report the anisotropic Raman response and the intrinsic intralayer negative Poisson's ratio of two-dimensional natural black arsenic (b-As) via strain engineering strategy. The results were evident by the detailed Raman spectrum of b-As under uniaxial strain together with density functional theory calculations. It is found that b-As was softer along the armchair than zigzag direction. The anisotropic mechanical features and van der Waals interactions play essential roles in strain-dependent Raman shifts and negative Poisson's ratio in the natural b-As along zigzag direction. This work may shed a light on the mechanical properties and potential applications of two-dimensional puckered materials., Comment: 23 pages, 4 figures

Deep learning (DL) has achieved remarkable successes in many disciplines such as computer vision and natural language processing due to the availability of ``big data''. However, such success cannot be easily replicated in many nuclear engineering problems because of the limited amount of training data, especially when the data comes from high-cost experiments. To overcome such a data scarcity issue, this paper explores the applications of deep generative models (DGMs) that have been widely used for image data generation to scientific data augmentation. DGMs, such as generative adversarial networks (GANs), normalizing flows (NFs), variational autoencoders (VAEs), and conditional VAEs (CVAEs), can be trained to learn the underlying probabilistic distribution of the training dataset. Once trained, they can be used to generate synthetic data that are similar to the training data and significantly expand the dataset size. By employing DGMs to augment TRACE simulated data of the steady-state void fractions based on the NUPEC Boiling Water Reactor Full-size Fine-mesh Bundle Test (BFBT) benchmark, this study demonstrates that VAEs, CVAEs, and GANs have comparable generative performance with similar errors in the synthetic data, with CVAEs achieving the smallest errors. The findings shows that DGMs have a great potential to augment scientific data in nuclear engineering, which proves effective for expanding the training dataset and enabling other DL models to be trained more accurately., Comment: 27 pages, 6 figures

Advanced Manufacturing (AM) has gained significant interest in the nuclear community for its potential application on nuclear materials. One challenge is to obtain desired material properties via controlling the manufacturing process during runtime. Intelligent AM based on deep reinforcement learning (DRL) relies on an automated process-level control mechanism to generate optimal design variables and adaptive system settings for improved end-product properties. A high-fidelity thermo-mechanical model for direct energy deposition has recently been developed within the MOOSE framework at the Idaho National Laboratory (INL). The goal of this work is to develop an accurate and fast-running reduced order model (ROM) for this MOOSE-based AM model that can be used in a DRL-based process control and optimization method. Operator learning (OL)-based methods will be employed due to their capability to learn a family of differential equations, in this work, produced by changing process variables in the Gaussian point heat source for the laser. We will develop OL-based ROM using Fourier neural operator, and perform a benchmark comparison of its performance with a conventional deep neural network-based ROM., Comment: 10 Pages, 7 Figures, 2 Tables. arXiv admin note: text overlap with arXiv:2308.02462

One predominant challenge in additive manufacturing (AM) is to achieve specific material properties by manipulating manufacturing process parameters during the runtime. Such manipulation tends to increase the computational load imposed on existing simulation tools employed in AM. The goal of the present work is to construct a fast and accurate reduced-order model (ROM) for an AM model developed within the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework, ultimately reducing the time/cost of AM control and optimization processes. Our adoption of the operator learning (OL) approach enabled us to learn a family of differential equations produced by altering process variables in the laser's Gaussian point heat source. More specifically, we used the Fourier neural operator (FNO) and deep operator network (DeepONet) to develop ROMs for time-dependent responses. Furthermore, we benchmarked the performance of these OL methods against a conventional deep neural network (DNN)-based ROM. Ultimately, we found that OL methods offer comparable performance and, in terms of accuracy and generalizability, even outperform DNN at predicting scalar model responses. The DNN-based ROM afforded the fastest training time. Furthermore, all the ROMs were faster than the original MOOSE model yet still provided accurate predictions. FNO had a smaller mean prediction error than DeepONet, with a larger variance for time-dependent responses. Unlike DNN, both FNO and DeepONet were able to simulate time series data without the need for dimensionality reduction techniques. The present work can help facilitate the AM optimization process by enabling faster execution of simulation tools while still preserving evaluation accuracy., Comment: 28 pages, 18 figures, 4 tables

Inverse UQ is the process to inversely quantify the model input uncertainties based on experimental data. This work focuses on developing an inverse UQ process for time-dependent responses, using dimensionality reduction by functional principal component analysis (PCA) and deep neural network (DNN)-based surrogate models. The demonstration is based on the inverse UQ of TRACE physical model parameters using the FEBA transient experimental data. The measurement data is time-dependent peak cladding temperature (PCT). Since the quantity-of-interest (QoI) is time-dependent that corresponds to infinite-dimensional responses, PCA is used to reduce the QoI dimension while preserving the transient profile of the PCT, in order to make the inverse UQ process more efficient. However, conventional PCA applied directly to the PCT time series profiles can hardly represent the data precisely due to the sudden temperature drop at the time of quenching. As a result, a functional alignment method is used to separate the phase and amplitude information of the transient PCT profiles before dimensionality reduction. DNNs are then trained using PC scores from functional PCA to build surrogate models of TRACE in order to reduce the computational cost in Markov Chain Monte Carlo sampling. Bayesian neural networks are used to estimate the uncertainties of DNN surrogate model predictions. In this study, we compared four different inverse UQ processes with different dimensionality reduction methods and surrogate models. The proposed approach shows an improvement in reducing the dimension of the TRACE transient simulations, and the forward propagation of inverse UQ results has a better agreement with the experimental data., Comment: 31 pages, 21 figures

The Pulmonary Function Test (PFT) is an widely utilized and rigorous classification test for lung function evaluation, serving as a comprehensive tool for lung diagnosis. Meanwhile, Electrical Impedance Tomography (EIT) is a rapidly advancing clinical technique that visualizes conductivity distribution induced by ventilation. EIT provides additional spatial and temporal information on lung ventilation beyond traditional PFT. However, relying solely on conventional isolated interpretations of PFT results and EIT images overlooks the continuous dynamic aspects of lung ventilation. This study aims to classify lung ventilation patterns by extracting spatial and temporal features from the 3D EIT image series. The study uses a Variational Autoencoder network with a MultiRes block to compress the spatial distribution in a 3D image into a one-dimensional vector. These vectors are then concatenated to create a feature map for the exhibition of temporal features. A simple convolutional neural network is used for classification. Data collected from 137 subjects were finally used for training. The model is validated by ten-fold and leave-one-out cross-validation first. The accuracy and sensitivity of normal ventilation mode are 0.95 and 1.00, and the f1-score is 0.94. Furthermore, we check the reliability and feasibility of the proposed pipeline by testing it on newly recruited nine subjects. Our results show that the pipeline correctly predicts the ventilation mode of 8 out of 9 subjects. The study demonstrates the potential of using image series for lung ventilation mode classification, providing a feasible method for patient prescreening and presenting an alternative form of PFT.

Inverse Uncertainty Quantification (IUQ) method has been widely used to quantify the uncertainty of Physical Model Parameters (PMPs) in nuclear Thermal Hydraulics (TH) systems. This paper introduces a novel hierarchical Bayesian model which aims to mitigate two existing challenges in IUQ: the high variability of PMPs under varying experimental conditions, and unknown model discrepancies or outliers causing over-fitting issues. The proposed hierarchical model is compared with the conventional single-level Bayesian model using TRACE code and the measured void fraction data in the BFBT benchmark. A Hamiltonian Monte Carlo Method - No U-Turn Sampler (NUTS) is used for posterior sampling. The results demonstrate the effectiveness of the proposed hierarchical model in providing better estimates of the posterior distributions of PMPs and being less prone to over-fitting. The proposed method also demonstrates a promising approach for generalizing IUQ to larger databases with broad ranges of experimental conditions.

Correlated two-dimensional (2D) layers, like 1T-phases of TaS2, TaSe2 and NbSe2, exhibit rich tunability through varying interlayer couplings, which promotes the understanding of electron-correlation in the 2D limit. However, the coupling mechanism is, so far, poorly understood and was tentatively ascribed to interactions among the d_(z^2 ) orbitals of Ta or Nb atoms. Here, we theoretically show that the interlayer hybridization and localization strength of interfacial Se pz orbitals, rather than Nb d_(z^2 ) orbitals, govern the variation of electron-correlated properties upon interlayer sliding or twisting in correlated magnetic 1T-NbSe2 bilayers. Each of the both layers is in a star-of-David (SOD) charge-density-wave phase. Geometric and electronic structures, and magnetic properties of 28 different stacking configurations were examined and analyzed using density-functional-theory calculations. We found that the SOD contains a localized region (Reg-L), in which interlayer Se pz hybridization plays a paramount role in varying the energy levels of the two Hubbard bands. These variations lead to three electronic transitions among four insulating states, which demonstrated the effectiveness of interlayer interactions to modulate correlated magnetic properties in a prototypical correlated magnetic insulator., Comment: 5 figures

Roundoff error problems have occurred frequently in interpolation methods of time-fractional equations, which can lead to undesirable results such as the failure of optimal convergence. These problems are essentially caused by catastrophic cancellations. Currently, a feasible way to avoid these cancellations is using the Gauss--Kronrod quadrature to approximate the integral formulas of coefficients rather than computing the explicit formulas directly for example in the L2-type methods. This nevertheless increases computational cost and arises additional integration errors. In this work, a new framework to handle catastrophic cancellations is proposed, in particular, in the computation of the coefficients for standard and fast L2-type methods on general nonuniform meshes. We propose a concept of $\delta$-cancellation and then some threshold conditions ensuring that $\delta$-cancellations will not happen. If the threshold conditions are not satisfied, a Taylor-expansion technique is proposed to avoid $\delta$-cancellation. Numerical experiments show that our proposed method performs as accurate as the Gauss--Kronrod quadrature method and meanwhile much more efficient. This enables us to complete long time simulations with hundreds of thousands of time steps in short time.

In this work, the global-in-time $H^1$-stability of a fast L2-1$_\sigma$ method on general nonuniform meshes is studied for subdiffusion equations, where the convolution kernel in the Caputo fractional derivative is approximated by sum of exponentials. Under some mild restrictions on time stepsize, a bilinear form associated with the fast L2-1$_\sigma$ formula is proved to be positive semidefinite for all time. As a consequence, the uniform global-in-time $H^1$-stability of the fast L2-1$_\sigma$ schemes can be derived for both linear and semilinear subdiffusion equations, in the sense that the $H^1$-norm is uniformly bounded as the time tends to infinity. To the best of our knowledge, this appears to be the first work for the global-in-time $H^1$-stability of fast L2-1$_\sigma$ scheme on general nonuniform meshes for subdiffusion equations. Moreover, the sharp finite time $H^1$-error estimate for the fast L2-1$_\sigma$ schemes is reproved based on more delicate analysis of coefficients where the restriction on time step ratios is relaxed comparing to existing works.

Artificial Neural Networks (ANNs) have been successfully used in various nuclear engineering applications, such as predicting reactor physics parameters within reasonable time and with a high level of accuracy. Despite this success, they cannot provide information about the model prediction uncertainties, making it difficult to assess ANN prediction credibility, especially in extrapolated domains. In this study, Deep Neural Networks (DNNs) are used to predict the assembly axial neutron flux profiles in the SAFARI-1 research reactor, with quantified uncertainties in the ANN predictions and extrapolation to cycles not used in the training process. The training dataset consists of copper-wire activation measurements, the axial measurement locations and the measured control bank positions obtained from the reactor's historical cycles. Uncertainty Quantification of the regular DNN models' predictions is performed using Monte Carlo Dropout (MCD) and Bayesian Neural Networks solved by Variational Inference (BNN VI). The regular DNNs, DNNs solved with MCD and BNN VI results agree very well among each other as well as with the new measured dataset not used in the training process, thus indicating good prediction and generalization capability. The uncertainty bands produced by MCD and BNN VI agree very well, and in general, they can fully envelop the noisy measurement data points. The developed ANNs are useful in supporting the experimental measurements campaign and neutronics code Verification and Validation (V&V)., Comment: 34 pages, 12 figures

In this work the L2-1$_\sigma$ method on general nonuniform meshes is studied for the subdiffusion equation. When the time step ratio is no less than $0.475329$, a bilinear form associated with the L2-1$_\sigma$ fractional-derivative operator is proved to be positive semidefinite and a new global-in-time $H^1$-stability of L2-1$_\sigma$ schemes is then derived under simple assumptions on the initial condition and the source term. In addition, the sharp $L^2$-norm convergence is proved under the constraint that the time step ratio is no less than $0.475329$., Comment: arXiv admin note: text overlap with arXiv:2205.06060

Recent performance breakthroughs in Artificial intelligence (AI) and Machine learning (ML), especially advances in Deep learning (DL), the availability of powerful, easy-to-use ML libraries (e.g., scikit-learn, TensorFlow, PyTorch.), and increasing computational power have led to unprecedented interest in AI/ML among nuclear engineers. For physics-based computational models, Verification, Validation and Uncertainty Quantification (VVUQ) have been very widely investigated and a lot of methodologies have been developed. However, VVUQ of ML models has been relatively less studied, especially in nuclear engineering. In this work, we focus on UQ of ML models as a preliminary step of ML VVUQ, more specifically, Deep Neural Networks (DNNs) because they are the most widely used supervised ML algorithm for both regression and classification tasks. This work aims at quantifying the prediction, or approximation uncertainties of DNNs when they are used as surrogate models for expensive physical models. Three techniques for UQ of DNNs are compared, namely Monte Carlo Dropout (MCD), Deep Ensembles (DE) and Bayesian Neural Networks (BNNs). Two nuclear engineering examples are used to benchmark these methods, (1) time-dependent fission gas release data using the Bison code, and (2) void fraction simulation based on the BFBT benchmark using the TRACE code. It was found that the three methods typically require different DNN architectures and hyperparameters to optimize their performance. The UQ results also depend on the amount of training data available and the nature of the data. Overall, all these three methods can provide reasonable estimations of the approximation uncertainties. The uncertainties are generally smaller when the mean predictions are close to the test data, while the BNN methods usually produce larger uncertainties than MCD and DE., Comment: 33 pages, 4 tables, 13 figures

This work establishes $H^1$-norm stability and convergence for an L2 method on general nonuniform meshes when applied to the subdiffusion equation. Under mild constraints on the time step ratio $\rho_k$, such as $0.4573328\leq \rho_k\leq 3.5615528$ for $k\geq 2$, the positive semidefiniteness of a crucial bilinear form associated with the L2 fractional-derivative operator is proved. This result enables us to derive long time $H^1$-stability of L2 schemes. These positive semidefiniteness and $H^1$-stability properties hold for standard graded meshes with grading parameter $15/\alpha-1$. To the best of our knowledge, this study is the first work on $H^1$-norm stability and convergence of L2 methods on general nonuniform meshes for the subdiffusion equation.

This paper proposes a deep learning-based method for generating 3D microstructures from a single two-dimensional (2D) image, capable of producing high-quality, realistic 3D images at low cost. In the method, a framework (CEM3DMG) is designed to synthesize 3D images by learning microstructural information from a 2D backscattered electron (BSE) image. Experimental results show that CEM3DMG can generate realistic 3D images of arbitrary size with a resolution of 0.47 $\mu m$ per pixel. Visual observation confirms that the generated 3D images exhibit similar microstructural features to the 2D images, including pores and particles morphology. Furthermore, quantitative analysis reveals that these 3D microstructures closely match the real 2D microstructure in terms of gray level histogram, phase proportions, and pore size distribution.

Ferrovalley materials with spontaneous valley polarization are crucial to valleytronic application. Based on first-principles calculations, we demonstrate that two-dimensional (2D) YX$_2$(X= I, Br,and Cl) in 2H structure constitute a series of promising ferrovalley semiconductors with large spontaneous valley polarization and high Curie temperature. Our calculations reveal that YX$_2$ are dynamically and thermally stable 2D ferromagnetic semiconductors with a Curie temperature above 200 K. Due to the natural noncentrosymmetric structure, intrinsic ferromagnetic order and strong spin orbital coupling, the large spontaneous valley polarizations of 108.98, 57.70 and 22.35 meV are also predicted in single-layer YX$_2$(X = I, Br and Cl),respectively. The anomalous valley Hall effect is also proposed based on the valley contrasting Berry curvature. Moreover, the ferromagnetism and valley polarization are found to be effectively tuning by applying a biaxial strain. Interestingly, the suppressed valley physics of YBr$_2$ and YCl$_2$ can be switched on via applying a moderate compression strain. The present findings promise YX$_2$ as competitive candidates for the further experimental studies and practical applications in valleytronics.

Additive manufacturing (AM) technology is being increasingly adopted in a wide variety of application areas due to its ability to rapidly produce, prototype, and customize designs. AM techniques afford significant opportunities in regard to nuclear materials, including an accelerated fabrication process and reduced cost. High-fidelity modeling and simulation (M\&S) of AM processes is being developed in Idaho National Laboratory (INL)'s Multiphysics Object-Oriented Simulation Environment (MOOSE) to support AM process optimization and provide a fundamental understanding of the various physical interactions involved. In this paper, we employ Bayesian inverse uncertainty quantification (UQ) to quantify the input uncertainties in a MOOSE-based melt pool model for AM. Inverse UQ is the process of inversely quantifying the input uncertainties while keeping model predictions consistent with the measurement data. The inverse UQ process takes into account uncertainties from the model, code, and data while simultaneously characterizing the uncertain distributions in the input parameters--rather than merely providing best-fit point estimates. We employ measurement data on melt pool geometry (lengths and depths) to quantify the uncertainties in several melt pool model parameters. Simulation results using the posterior uncertainties have shown improved agreement with experimental data, as compared to those using the prior nominal values. The resulting parameter uncertainties can be used to replace expert opinions in future uncertainty, sensitivity, and validation studies., Comment: 26 pages, 11 figures

The Best Estimate plus Uncertainty (BEPU) approach for nuclear systems modeling and simulation requires that the prediction uncertainty must be quantified in order to prove that the investigated design stays within acceptance criteria. A rigorous Uncertainty Quantification (UQ) process should simultaneously consider multiple sources of quantifiable uncertainties: (1) parameter uncertainty due to randomness or lack of knowledge; (2) experimental uncertainty due to measurement noise; (3) model uncertainty caused by missing/incomplete physics and numerical approximation errors, and (4) code uncertainty when surrogate models are used. In this paper, we propose a comprehensive framework to integrate results from inverse UQ and quantitative validation to provide robust predictions so that all these sources of uncertainties can be taken into consideration. Inverse UQ quantifies the parameter uncertainties based on experimental data while taking into account uncertainties from model, code and measurement. In the validation step, we use a quantitative validation metric based on Bayesian hypothesis testing. The resulting metric, called the Bayes factor, is then used to form weighting factors to combine the prior and posterior knowledge of the parameter uncertainties in a Bayesian model averaging process. In this way, model predictions will be able to integrate the results from inverse UQ and validation to account for all available sources of uncertainties. This framework is a step towards addressing the ANS Nuclear Grand Challenge on "Simulation/Experimentation" by bridging the gap between models and data., Comment: 29 pages, 11 figures

Uncertainty Quantification (UQ) is an essential step in computational model validation because assessment of the model accuracy requires a concrete, quantifiable measure of uncertainty in the model predictions. The concept of UQ in the nuclear community generally means forward UQ (FUQ), in which the information flow is from the inputs to the outputs. Inverse UQ (IUQ), in which the information flow is from the model outputs and experimental data to the inputs, is an equally important component of UQ but has been significantly underrated until recently. FUQ requires knowledge in the input uncertainties which has been specified by expert opinion or user self-evaluation. IUQ is defined as the process to inversely quantify the input uncertainties based on experimental data. This review paper aims to provide a comprehensive and comparative discussion of the major aspects of the IUQ methodologies that have been used on the physical models in system thermal-hydraulics codes. IUQ methods can be categorized by three main groups: frequentist (deterministic), Bayesian (probabilistic), and empirical (design-of-experiments). We used eight metrics to evaluate an IUQ method, including solidity, complexity, accessibility, independence, flexibility, comprehensiveness, transparency, and tractability. Twelve IUQ methods are reviewed, compared, and evaluated based on these eight metrics. Such comparative evaluation will provide a good guidance for users to select a proper IUQ method based on the IUQ problem under investigation., Comment: 76 pages, 10 figures

Understanding Mott insulators and charge density waves (CDW) is critical for both fundamental physics and future device applications. However, the relationship between these two phenomena remains unclear, particularly in systems close to two-dimensional (2D) limit. In this study, we utilize scanning tunneling microscopy/spectroscopy to investigate monolayer 1T-NbSe2 to elucidate the energy of the Mott upper Hubbard band (UHB), and reveal that the spin-polarized UHB is spatially distributed away from the dz2 orbital at the center of the CDW unit. Moreover, the UHB shows a root3 x root3 R30{\deg} periodicity in addition to the typically observed CDW pattern. Furthermore, a pattern similar to the CDW order is visible deep in the Mott gap, exhibiting CDW without contribution of the Mott Hubbard band. Based on these findings in monolayer 1T-NbSe2, we provide novel insights into the relation between the correlated and collective electronic structures in monolayer 2D systems.

The discovery of graphene has spurred vigorous investigation of 2D materials, revealing a wide range of extraordinary properties and functionalities. 2D heterostructural materials have recently been fabricated by assembling isolated planes layer-by-layer in a desired sequence. Unusual properties and novel physical phenomena have been unveiled in such layered heterostructures. For example, Hofstadter's butterfly, an intriguing pattern of the energy states of Bloch electrons, was predicted several decades ago to be observable only under unfeasibly strong magnetic fields in conventional materials. But it has been observed recently under current experimental conditions in graphene/BN layered heterostructures, one of the outstanding new kinds of 2D materials. Moreover, another amazing physics phenomenon, Majorana fermions was predicted to exist in heterostructural systems consisting of a superconductor (SC) and a topological insulator (TI) Journal.

Inverse Uncertainty Quantification (UQ), or Bayesian calibration, is the process to quantify the uncertainties of random input parameters based on experimental data. The introduction of model discrepancy term is significant because "over-fitting" can theoretically be avoided. But it also poses challenges in the practical applications. One of the mostly concerned and unresolved problem is the "lack of identifiability" issue. With the presence of model discrepancy, inverse UQ becomes "non-identifiable" in the sense that it is difficult to precisely distinguish between the parameter uncertainties and model discrepancy when estimating the calibration parameters. Previous research to alleviate the non-identifiability issue focused on using informative priors for the calibration parameters and the model discrepancy, which is usually not a viable solution because one rarely has such accurate and informative prior knowledge. In this work, we show that identifiability is largely related to the sensitivity of the calibration parameters with regards to the chosen responses. We adopted an improved modular Bayesian approach for inverse UQ that does not require priors for the model discrepancy term. The relationship between sensitivity and identifiability was demonstrated with a practical example in nuclear engineering. It was shown that, in order for a certain calibration parameter to be statistically identifiable, it should be significant to at least one of the responses whose data are used for inverse UQ. Good identifiability cannot be achieved for a certain calibration parameter if it is not significant to any of the responses. It is also demonstrated that "fake identifiability" is possible if model responses are not appropriately chosen, or inaccurate but informative priors are specified.

Inverse Uncertainty Quantification (UQ) is a process to quantify the uncertainties in random input parameters while achieving consistency between code simulations and physical observations. In this paper, we performed inverse UQ using an improved modular Bayesian approach based on Gaussian Process (GP) for TRACE physical model parameters using the BWR Full-size Fine-Mesh Bundle Tests (BFBT) benchmark steady-state void fraction data. The model discrepancy is described with a GP emulator. Numerical tests have demonstrated that such treatment of model discrepancy can avoid over-fitting. Furthermore, we constructed a fast-running and accurate GP emulator to replace TRACE full model during Markov Chain Monte Carlo (MCMC) sampling. The computational cost was demonstrated to be reduced by several orders of magnitude. A sequential approach was also developed for efficient test source allocation (TSA) for inverse UQ and validation. This sequential TSA methodology first selects experimental tests for validation that has a full coverage of the test domain to avoid extrapolation of model discrepancy term when evaluated at input setting of tests for inverse UQ. Then it selects tests that tend to reside in the unfilled zones of the test domain for inverse UQ, so that one can extract the most information for posterior probability distributions of calibration parameters using only a relatively small number of tests. This research addresses the "lack of input uncertainty information" issue for TRACE physical input parameters, which was usually ignored or described using expert opinion or user self-assessment in previous work. The resulting posterior probability distributions of TRACE parameters can be used in future uncertainty, sensitivity and validation studies of TRACE code for nuclear reactor system design and safety analysis.

In nuclear reactor system design and safety analysis, the Best Estimate plus Uncertainty (BEPU) methodology requires that computer model output uncertainties must be quantified in order to prove that the investigated design stays within acceptance criteria. "Expert opinion" and "user self-evaluation" have been widely used to specify computer model input uncertainties in previous uncertainty, sensitivity and validation studies. Inverse Uncertainty Quantification (UQ) is the process to inversely quantify input uncertainties based on experimental data in order to more precisely quantify such ad-hoc specifications of the input uncertainty information. In this paper, we used Bayesian analysis to establish the inverse UQ formulation, with systematic and rigorously derived metamodels constructed by Gaussian Process (GP). Due to incomplete or inaccurate underlying physics, as well as numerical approximation errors, computer models always have discrepancy/bias in representing the realities, which can cause over-fitting if neglected in the inverse UQ process. The model discrepancy term is accounted for in our formulation through the "model updating equation". We provided a detailed introduction and comparison of the full and modular Bayesian approaches for inverse UQ, as well as pointed out their limitations when extrapolated to the validation/prediction domain. Finally, we proposed an improved modular Bayesian approach that can avoid extrapolating the model discrepancy that is learnt from the inverse UQ domain to the validation/prediction domain., Comment: 27 pages, 10 figures, article

The influence of Kids Voting USA, an interactive civics curriculum taught during election campaigns, is assessed in the context of three field experiments that took place during the fall of 2002. The research sites are Maricopa County, Arizona; El Paso County, Colorado; and Broward/Palm Beach counties, Florida. The authors present findings from the first wave of a panel study on the long-term effects of the curriculum on high school juniors and seniors and their parents. Data were collected from N=559 student-parent dyads. Results from standardized questionnaires are supplemented with focus-group interviews of students. The authors identify the initial curriculum effects on students, on parents, and on the family system as a setting for developmental growth. After looking at impacts of the entire curriculum, they examine whether specific components help to account for particular results. Finally, they point to implications for innovations in civics education. The following is appended: Item Wording & Coding for Measures. (Contains 5 figures and 16 tables.) [This working paper was produced by the Center for Information & Research on Civic Learning & Engagement (CIRCLE).]