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At least 1,369 records · Page 76

Naturally-meaningful and efficient descriptors: machine learning of material properties based on robust one-shot ab initio descriptors

Establishing a data-driven pipeline for the discovery of novel materials requires the engineering of material features that can be feasibly calculated and can be applied to predict a material’s target properties. Here we propose a new class of descriptors for describing crystal structures, which we term Robust One-Shot Ab initio (ROSA) descriptors. ROSA is computationally cheap and is shown to accurately predict a range of material properties. These simple and intuitive class of descriptors are generated from the energetics of a material at a low level of theory using an incomplete ab initio calculation. We demonstrate how the incorporation of ROSA descriptors in ML-based property prediction leads to accurate predictions over a wide range of crystals, amorphized crystals, metal–organic frameworks and molecules. We believe that the low computational cost and ease of use of these descriptors will significantly improve ML-based predictions.

36 MATERIALS SCIENCE↗

A deformation-dependent coupled Lagrangian/semi-Lagrangian meshfree hydromechanical formulation for landslide modeling

Abstract The numerical modelling of natural disasters such as landslides presents several challenges for conventional mesh-based methods such as the finite element method (FEM) due to the presence of numerically challenging phenomena such as severe material deformation and fragmentation. In contrast, meshfree methods such as the reproducing kernel particle method (RKPM) possess unique features conducive to modelling extreme events such as the absence of a structured mesh and the ease of adaptive refinement, among others. While the semi-Lagrangian reproducing kernel (SL-RK) shape functions of RKPM defined in the current configuration have proven to be effective in extreme event modelling, the computational cost for the re-evaluation of the shape functions at every time step is costly. In this work, a deformation-dependent coupling of the Lagrangian reproducing kernel (L-RK) and SL-RK approximations is proposed for the solution of a hydro-mechanical formulation for effective simulations of landslides. The ramp function is constructed based on an equivalent plastic strain as a deformation-dependent transition from L-RK shape functions to SL-RK ones as the deformation progresses. The particular focus of the paper will be on modelling seepage-induced landslides with a mixed $$u$$ u – $$p$$ p formulation to couple the solid and fluid phases. Examples are presented to examine the effectiveness of this coupled Lagrangian/semi-Lagrangian reproducing kernel (L–SL RK) formulation and to highlight its performance in landslide modelling.

Baek, Jonghyuk↗

Joint physics-based and data-driven time-lapse seismic inversion: Mitigating data scarcity

In carbon capture and sequestration (CCS), developing rapid and effective imaging techniques is crucial for real-time monitoring of the spatial and temporal dynamics of CO 2 propagation during/after injection. With continuing improvements in computational power and data storage, data-driven techniques based on machine learning (ML) have been effectively applied to seismic inverse problems. In particular, ML helps alleviate the ill-posedness and high computational cost of full-waveform inversion (FWI). However, such data-driven inversion techniques require massive high-quality training data sets to ensure prediction accuracy, which hinders their application to time-lapse monitoring of CO 2 sequestration. We propose an efficient “hybrid” time-lapse workflow that combines physics-based FWI and data-driven ML inversion. The scarcity of the available training data is addressed by developing a new data-generation technique with physics constraints. The method is vali dated on a synthetic CO 2 -sequestration model based on the Kimberlina storage reservoir in California. The proposed approach is shown to synthesize a large volume of high-quality, physically realistic training data, which is critically important in accurately characterizing the CO 2 movement in the reservoir. In conclusion, the developed hybrid methodology can also simultaneously predict the variations in velocity and saturation and achieve high spatial resolution in the presence of realistic noise in the data.

58 GEOSCIENCES↗

Inferring small-sample-reactivity worth from oscillation experiment with auto-corrected local flux

To estimate reactivity changes as a function of time from the signal of detectors count rates, one usually uses point kinetic equations. However, when detectors are located inside the core, it is often necessary to compute a correction factor to account for the flux-shape deformation (i.e. the change of detector efficiency that may have been induced by neutron absorbers movements). Various simulation methods have been developed depending on transients observed. They range from the resolution of static equations up to full-time-dependent neutron transport in 3D. However, those methods require high computational-cost calculations of local reaction rates that rely on nuclear data evaluations. Therefore, a 'measured' reactivity is never determined through pure measurements. Taking advantage of the known oscillation movement of a small sample at the center of the MINERVE reactor, the innovative algorithm presented in this paper derives the correction factor needed to get no time drift on reactivity steps. Derived correction factors are in good agreement with those obtained independently with TRIPOLI-4 through sensitivity analysis. Low sensitivity to the sample composition and moderate sensitivity to the detectors position reinforce the reliability of those results. This application paves the way to almost pure nuclear data reactivity measurements. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Analytic error analysis of cross section interpolation methods in nodal diffusion codes - I : Theory

This paper discusses two cross section interpolation methods commonly found in popular nodal codes; the partial derivatives and multiple tables models. The motivation for choosing a model, and thus a case matrix structure, is a trade off between accuracy and computational cost. Due to decades of experience, there are default structures that are sufficient for current light water reactor analysis. However, this is not necessarily the case for advanced reactor designs. Therefore, it is advantageous to understand the sources of error in cross section interpolation models so that the quality of a case matrix may be improved. A mathematical framework for these models is presented in this work that provides a more rigorous connection between the nuclear engineering field's cross section interpolation methods and the broader mathematical field of function approximation. The two cross section models examined in this paper were found to utilize Lagrange interpolation and are a subset of Lagrange tensor products. Classical results of Lagrange polynomial error analysis were then applied to the partial derivative and multiple tables models to derive expressions for the total point-wise error. The analytical results classify the total error into two parts: the model form error and interpolation error. Finally, based on our observations, a better foundation for improving the quality of a case matrix is proposed. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Neutronics Modeling of the pulsed plasma rocket reactor using rattlesnake

In the pulsed plasma rocket (PPR) reactor, neutron induced fission processes are utilized to implement a series of pulsed micro-explosions of very high power and eject plasma as a propellant. More specifically, projectiles (bullets) composed of moderated uranium are sent through the chamber of an unmoderated uranium barrel. By inducing rapid fission within the bullets, a plasma can be generated with appropriate delivery of neutrons. This study aims to assess the neutronics performance of the PPR reactor during normal operations using the MOOSE-based Rattlesnake code through the evaluation of the impact of the movement of the fuel bullet and the rotation of control drums on the criticality of the system. The Monte Carlo (MC) code Serpent 2 was employed to generate material-based cross sections for use in Rattlesnake and the reference neutronics solution. Cubit was used to generate the mesh for the Rattlesnake model. Parametric studies were conducted to evaluate the best approaches for cross section and mesh generation to ensure accurate results from Rattlesnake. As part of the verification process, the eigenvalue results of the system at various fuel bullet positions were obtained using Rattlesnake and compared with the reference solutions. The acceptable differences show that the Rattlesnake model with appropriate cross section and mesh generation procedure is a sufficiently accurate approximation of the continuous energy (CE) MC model for micro-sized reactors like the PPR reactor. Next, the impact of the rotation of the control drums on the system criticality was evaluated using the verified model. It was shown that the high-fidelity simulation using the deterministic code Rattlesnake can produce sufficiently accurate results for the evaluation of the reactor's neutronics performance in different phases of the normal operation with acceptable computational cost.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Analysis of picosecond coherent anti-Stokes Raman spectra for gas-phase diagnostics

We present a hybrid frequency- and time-domain solution, applicable to the case of picosecond coherent anti-Stokes Raman scattering (CARS), for gas-phase diagnostics. A solution has been derived based on both physical arguments and four-wave mixing equations for picosecond CARS, with pulse durations that are comparable to the dephasing time scale for gas-phase Raman coherence—a regime where commonly employed solutions for impulsive (femtosecond) or cw (nanosecond) pump/Stokes forcing are not strictly valid. We present the ps-CARS spectrum in the form of incoherent sums of CARS intensity spectra, calculated from the fundamental solution for impulsive pump/Stokes Raman preparation. The solution was examined for temperatures from 1000–3000 K, for four plausible experimental configurations, with laser pulse durations of 50–150 ps, and probe pulse delays from −20 to 240 ps. Approximations based on cw and impulsive pump/Stokes preparation to fit picosecond CARS spectra at atmospheric pressure were examined and the relative thermometric accuracy and computational cost of these approximations were quantified for the case of a zero nonresonant CARS contribution, and a nonresonant susceptibility equal to 10% of the Raman-resonant value at the N 2 bandhead. The nanosecond CARS approximation can result in large fitting errors when the probe pulse time delay is less than the probe pulse duration. Errors as large as 10–20% are observed in the fit temperatures for a zero picosecond probe pulse delay, when the nonresonant background is neglected, largely due to an inability of the time-independent cw model to capture transient frequency spread dephasing effects at the Q -branch bandhead. The inclusion of a nonresonant background results in 40–60% thermometry errors with a nanosecond model at a zero-probe delay. Time-dependent impulsive calculations used for femtosecond CARS better approximate the structure of the N 2 bandhead, reducing temperature fitting errors to 5–10% at a short probe pulse delay. The impulsive approximation results in errors up to 10% at intermediate probe pulse delays, where the coherence of the pump and probe pulses leads to multiple terms in the picosecond CARS solution. Both approximations improve as the probe pulse delay exceeds the probe duration. The nanosecond approximation results in a 2–3% error, while the impulsive model results in differences of less than 1% in some cases. Fits to experimental data obtained using short, ∼60ps pulses at a zero probe time delay and longer 100 ps pulses at a substantial 200 ps delay are presented with accuracies of 1–3% in the fit temperature.

Kearney, Sean P.↗

Efficient ptychographic phase retrieval via a matrix-free Levenberg-Marquardt algorithm

The phase retrieval problem, where one aims to recover a complex-valued image from far-field intensity measurements, is a classic problem encountered in a range of imaging applications. Modern phase retrieval approaches usually rely on gradient descent methods in a nonlinear minimization framework. Calculating closed-form gradients for use in these methods is tedious work, and formulating second order derivatives is even more laborious. Additionally, second order techniques often require the storage and inversion of large matrices of partial derivatives, with memory requirements that can be prohibitive for data-rich imaging modalities. We use a reverse-mode automatic differentiation (AD) framework to implement an efficient matrix-free version of the Levenberg-Marquardt (LM) algorithm, a longstanding method that finds popular use in nonlinear least-square minimization problems but which has seen little use in phase retrieval. Furthermore, we extend the basic LM algorithm so that it can be applied for more general constrained optimization problems (including phase retrieval problems) beyond just the least-square applications. Since we use AD, we only need to specify the physics-based forward model for a specific imaging application; the first and second-order derivative terms are calculated automatically through matrix-vector products, without explicitly forming the large Jacobian or Gauss-Newton matrices typically required for the LM method. We demonstrate that this algorithm can be used to solve both the unconstrained ptychographic object retrieval problem and the constrained “blind” ptychographic object and probe retrieval problems, under the popular Gaussian noise model as well as the Poisson noise model. We compare this algorithm to state-of-the-art first order ptychographic reconstruction methods to demonstrate empirically that this method outperforms best-in-class first-order methods: it provides excellent convergence guarantees with (in many cases) a superlinear rate of convergence, all with a computational cost comparable to, or lower than, the tested first-order algorithms.

36 MATERIALS SCIENCE↗

Efficient general method for numerically modeling laser pulse propagation, overlap, and lifetime effects in amplifiers

An efficient numerical time-dependent general method is developed to address incoherent pulse overlap and lifetime effects in laser amplifiers. The alternating propagation-population laser energetics method (APPLE) has been validated against a semi-discrete coupled rate equation numerical method (SDRE) and analytic formalisms in bounding cases. APPLE is based on decoupled rates applied to a time-dependent framework where both space-time-dependent populations and pulse energetics are consistently updated in each time step. A significant advantage of APPLE lies in its conceptual simplicity, ease of implementation, and relatively small computational cost. SDRE tracks the populations through coupled rates and uses the method of lines to discretize the hyperbolic partial differential transport equations allowing for use of ordinary differential equation solvers. With reasonably sized mesh, we report both energetic and power pulse shape relative differences on the order of one percent between the models over a large range of initial conditions.

47 OTHER INSTRUMENTATION↗

Real-time X-ray phase-contrast imaging using SPINNet—a speckle-based phase-contrast imaging neural network

X-ray phase-contrast imaging has become indispensable for visualizing samples with low absorption contrast. In this regard, speckle-based techniques have shown significant advantages in spatial resolution, phase sensitivity, and implementation flexibility compared with traditional methods. However, the computational cost associated with data inversion has hindered their wider adoption. By exploiting the power of deep learning, we developed a speckle-based phase-contrast imaging neural network (SPINNet) that significantly improves the imaging quality and boosts the phase retrieval speed by at least 2 orders of magnitude compared to existing methods. To achieve this performance, we combined SPINNet with a coded-mask-based technique, an enhanced version of the speckle-based method. Using this scheme, we demonstrate the simultaneous reconstruction of absorption and phase images on the order of 100 ms, where a traditional correlation-based analysis would take several minutes even with a cluster. In addition to significant improvement in speed, our experimental results show that the imaging and phase retrieval quality of SPINNet outperform existing single-shot speckle-based methods. Furthermore, we successfully demonstrate SPINNet application in x-ray optics metrology and 3D x-ray phase-contrast tomography. Our result shows that SPINNet could enable many applications requiring high-resolution and fast data acquisition and processing, such as in situ and in operando 2D and 3D phase-contrast imaging and real-time at-wavelength metrology and wavefront sensing.

36 MATERIALS SCIENCE↗

A deep learning approach to real-time HIV outbreak detection using genetic data

Pathogen genomic sequence data are increasingly made available for epidemiological monitoring. A main interest is to identify and assess the potential of infectious disease outbreaks. While popular methods to analyze sequence data often involve phylogenetic tree inference, they are vulnerable to errors from recombination and impose a high computational cost, making it difficult to obtain real-time results when the number of sequences is in or above the thousands. Here, we propose an alternative strategy to outbreak detection using genomic data based on deep learning methods developed for image classification. The key idea is to use a pairwise genetic distance matrix calculated from viral sequences as an image, and develop convolutional neutral network (CNN) models to classify areas of the images that show signatures of active outbreak, leading to identification of subsets of sequences taken from an active outbreak. We showed that our method is efficient in finding HIV-1 outbreaks with R0 ≥ 2.5, and overall a specificity exceeding 98% and sensitivity better than 92%. We validated our approach using data from HIV-1 CRF01 in Europe, containing both endemic sequences and a well-known dual outbreak in intravenous drug users. Our model accurately identified known outbreak sequences in the background of slower spreading HIV. Importantly, we detected both outbreaks early on, before they were over, implying that had this method been applied in real-time as data became available, one would have been able to intervene and possibly prevent the extent of these outbreaks. This approach is scalable to processing hundreds of thousands of sequences, making it useful for current and future real-time epidemiological investigations, including public health monitoring using large databases and especially for rapid outbreak identification.

59 BASIC BIOLOGICAL SCIENCES↗

Model Data for the Mesh Convergence Study Demonstrating Benefits of Mixed-polyhedral Mesh in Integrated Hydrology Simulations

This archived model data is related to a study introducing a unique method that employs a stream-aligned mixed-polyhedral mesh to effectively and accurately represent river valleys, stream corridors, and narrow engineered channels in integrated hydrology simulations. The study finds that utilizing stream-aligned mixed-polyhedral meshes in integrated hydrology simulations achieves accuracy on par with a finely refined TIN-based mesh while markedly diminishing computational costs. This archive contains scripts and data files needed to generate the ATS model input, including mesh and ATS input files, for all mesh scenarios using the Watershed Workflow package. Additionally, this archive also provides key outputs from the model simulations that are used in the analysis and post-processing scripts to reproduce figures in the manuscript. The Watershed Workflow package is implemented in Python3. The Jupyter notebooks can be executed through multiple open-source tools, for example, Anaconda Jupyter Lab, VS Studio Code, etc. Other data files include CSV and HDF5 files, which can be read through Python scripts. The input files for the ATS model, open-source integrated hydrology, and transport model are in XML format and can be edited in any commonly used text editors.

54 ENVIRONMENTAL SCIENCES↗

Machine-learning interatomic potentials for interfaces in all-solid-state batteries: Perspectives on training data, model selection, and validation

Interfaces play a pivotal role in dictating the performance and reliability of all-solid-state batteries (ASSBs), where complex electro-chemo-mechanical phenomena at grain boundaries (GBs) and interfaces can lead to degradation and failure. Traditional atomistic simulation methods, such as first-principles calculations and classical molecular dynamics, face limitations in modeling these interfaces due to either high computational cost or insufficient transferability to the diverse atomic environments evolving at interfaces. Machine-learning interatomic potentials (MLIPs) have emerged as a transformative approach, enabling large-scale, high-accuracy simulations of disordered and chemically complex systems by leveraging the predictability of machine learning models trained on first-principles data. Recent applications of MLIPs have demonstrated their ability to capture intricate behaviors at ASSB interfaces, including ion transport, interfacial evolution, and degradation mechanisms, with accuracy and efficiency unattainable by conventional methods. This prospective paper presents comprehensive analysis and practical guidance for MLIP development for GBs and interfaces in ASSBs, with a focus on three key pillars: data generation, model selection, and validation. Here, we review the current state of MLIP applications for GBs and interfaces in both general and ASSB-specific materials, highlighting best practices and challenges in constructing diverse and representative datasets, choosing appropriate machine learning architectures, and rigorously validating model performance. We also discuss emerging strategies and opportunities for improved reliability and efficiency of MLIPs to simulate realistic interfaces in ASSBs.

Energy - Storage↗

Modeling-Based Assessment of Deep Seismic Potential Induced by Geologic Carbon Storage

Induced seismicity is an inherent risk associated with geologic carbon storage (GCS) in deep rock formations that could contain undetected faults prone to failure. Modeling-based risk assessment has been implemented to quantify the potential of injection-induced seismicity, but typically simplified multiscale geologic features or neglected multiphysics coupled mechanisms because of the uncertainty in field data and computational cost of field-scale simulations, which may limit the reliable prediction of seismic hazard caused by industrial-scale CO 2 storage. The degree of lateral continuity of the stratigraphic interbedding below the reservoir and depth-dependent fault permeability can enhance or inhibit pore-pressure diffusion and corresponding poroelastic stressing along a basement fault. In conclusion, this study presents a rigorous modeling scheme with optimal geological and operational parameters needed to be considered in seismic monitoring and mitigation strategies for safe GCS.

58 GEOSCIENCES↗

Uncertainties associated with GAN-generated datasets in high energy physics

Recently, Generative Adversarial Networks (GANs) trained on samples of traditionally simulated collider events have been proposed as a way of generating larger simulated datasets at a reduced computational cost. In this paper we point out that data generated by a GAN cannot statistically be better than the data it was trained on, and critically examine the applicability of GANs in various situations, including a) for replacing the entire Monte Carlo pipeline or parts of it, and b) to produce datasets for usage in highly sensitive analyses or sub-optimal ones. We present our arguments using information theoretic demonstrations, a toy example, as well as in the form of a formal statement, and identify some potential valid uses of GANs in collider simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Selection of representative general circulation models under climatic uncertainty for Western North America

Abstract Climate change research uses an ensemble of general circulation model runs (GCMs-runs) to predict future climate under uncertainties. To reduce computational costs, this study selects representative GCM-runs (RGCM-runs) for Western North America (WNA) based on their performance in replicating historical climate conditions from 1981 to 2005 and projecting future changes from 1981–2010 to 2071–2100. This evaluation is conducted under two representative concentration pathways (RCPs) scenarios, RCP4.5 and RCP8.5, from the Coupled Model Intercomparison Project 5. By using an envelope-based selection technique and a multi-objective distance-based approach, we identify four RGCM-runs per RCP representing diverse climatic conditions, including wet-warm, wet-cold, dry-warm, and dry-cold. Compared to the full-set, these selected runs show a decreased mean absolute error (MAE) between the reference and RGCM-runs concerning the monthly average mean air temperature (T̄) and precipitation (P̄). For RCP4.5, T̄ MAE is 0.45 (vs. 0.58 in the full-set) and P̄ MAE is 0.31 (vs. 0.42). For RCP8.5, T̄ MAE is 0.51 (vs. 0.75) and P̄ MAE is 0.25 (vs. 0.36). The lower MAE values in the RGCM-run set indicate closer alignment between predicted and reference values, making the RGCM-run suitable for climate impact assessments in the region.

Water Resources↗

A Multi-Instance learning Framework for Seismic Detectors

In this report, we construct and test a framework for fusing the predictions of a ensemble of seismic wave detectors. The framework is drawn from multi-instance learning and is meant to improve the predictive skill of the ensemble beyond that of the individual detectors. We show how the framework allows the use of multiple features derived from the seismogram to detect seismic wave arrivals, as well as how it allows only the most informative features to be retained in the ensemble. The computational cost of the "ensembling" method is linear in the size of the ensemble, allowing a scalable method for monitoring multiple features/transformations of a seismogram. The framework is tested on teleseismic and regional p-wave arrivals at the IMS (International Monitoring System) station in Warramunga, NT, Australia and the PNSU station in University of Utah's monitoring network.

58 GEOSCIENCES↗