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At least 1,639 records · Page 91

General Multifidelity Surrogate Models: Framework and Active-Learning Strategies for Efficient Rare Event Simulation

Estimating the probability of failure for complex real-world systems using high-fidelity computational models is often prohibitively expensive, especially when the probability is small. Exploiting low-fidelity models can make this process more feasible, but merging information from multiple low-fidelity and high-fidelity models poses several challenges. Here, this paper presents a robust multi-fidelity surrogate modeling strategy in which the multi-fidelity surrogate is assembled using an active learning strategy using an on-the-fly model adequacy assessment set within a subset simulation framework for efficient reliability analysis. The multi-fidelity surrogate is assembled by first applying a Gaussian process correction to each low-fidelity model and assigning a model probability based on the model's local predictive accuracy and cost. Three strategies are proposed to fuse these individual surrogates into an overall surrogate model based on model averaging and deterministic/stochastic model selection. The strategies also dictate which model evaluations are necessary. No assumptions are made about the relationships between low-fidelity models, while the high-fidelity model is assumed to be the most accurate and most computationally expensive model. Through two analytical and two numerical case studies, including a case study evaluating the failure probability of Tristructural isotropic-coated (TRISO) nuclear fuels, the algorithm is shown to be highly accurate while drastically reducing the number of high-fidelity model calls (and hence computational cost).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A new re-redistribution scheme for weighted state redistribution with adaptive mesh refinement

State redistribution (SRD) is a recently developed technique for stabilizing cut cells that result from finite-volume embedded boundary methods. SRD has been successfully applied to a variety of compressible and incompressible flow problems. When used in conjunction with adaptive mesh refinement (AMR), additional steps are needed to preserve the accuracy and conservation properties of the solution if the embedded boundary is not restricted to a single level of the mesh hierarchy. In this work, we extend the weighted state redistribution algorithm to cases where cut cells live at or near a coarse-fine interface within the domain. Here, we present numerical results that demonstrate that the algorithm is conservative when the coarse-fine interface intersects the embedded boundary. Additionally we compare the numerical solution of the Sod shock tube problem in an inclined cylinder with the analytic solution, and we compare the simulation of a shock hitting a cylindrical obstacle with experimental data. Finally we demonstrate the methodology for simulation of the multicomponent compressible Navier-Stokes equations in a piston-bowl geometry, and discuss the computational efficiency gained by not requiring the entire embedded boundary to be defined at the finest level.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Locally purified maximally mixed states at scale: Entanglement pruning and symmetries

Locally Purified Density Operators (LPDOs) are state-of-the-art tensor network ansatze candidates that efficiently represent mixed quantum states at scale. However, given their non-uniqueness, their representational complexity is generally sub-optimal in practical computations. Here, in this work we perform a comprehensive numerical and analytical analysis and resolve this issue in the experimentally relevant limit where noise depolarizes the density operator into a maximally mixed state. To resolve the sub-optimality issue, we analyze two numerical tools, one analytic method, and detail the relations between them. The numerical tools used are fidelity-preserving truncations and isometric gauge transformations leveraging Riemannian optimizations over entropic objective functions. In addition, by invoking the injectivity and symmetry constraints of the maximally mixed LPDO, we also present analytical closed-form expressions for the disentangler and discuss their relation to numerical optimizers. Further, away from the maximally mixed state, our simulations highlight how the truncation threshold smoothly interpolate, as a function of depolarization, between established matrix product results and our new results. Our work shows how, by minimizing the resources required to represent key states of practical interest in experiment, the efficiency of tensor network algorithms can be substantially increased. This paves the path for uncovering tensor network’s fundamental scalability limits and latent potential in representing the wide locus of mixed quantum states that are accessible on near-term quantum devices.

Gangapuram, Amit Jamadagni [Oak Ridge National Lab↗

Experimental quantum learning of a spectral decomposition

Currently available quantum hardware allows for small-scale implementations of quantum machine learning algorithms. Such experiments aid the search for applications of quantum computers by benchmarking the near-term feasibility of candidate algorithms. Here we demonstrate the quantum learning of a two-qubit unitary by a sequence of three parameterized quantum circuits containing a total of 21 variational parameters. Moreover, we variationally diagonalize the unitary to learn its spectral decomposition, i.e., its eigenvalues and eigenvectors. We illustrate how this can be used as a subroutine to compress the depth of dynamical quantum simulations. One can view our implementation as a demonstration of entanglement-enhanced machine learning, as only a single (entangled) training data pair is required to learn a 4 × 4 unitary matrix.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

ITeM: Independent temporal motifs to summarize and compare temporal networks

We report networks are a fundamental and flexible way of representing various complex systems. Many domains such as communication, citation, procurement, biology, social media, and transportation can be modeled as a set of entities and their relationships. Temporal networks are a specialization of general networks where every relationship occurs at a discrete time. The temporal evolution of such networks is as important to understand as the structure of the entities and relationships. We present the Independent Temporal Motif (ITeM) to characterize temporal graphs from different domains. ITeMs can be used to model the structure and the evolution of the graph. In contrast to existing work, ITeMs are edge-disjoint directed motifs that measure the temporal evolution of ordered edges within the motif. For a given temporal graph, we produce a feature vector of ITeM frequencies and the time it takes to form the ITeM instances. We apply this distribution to measure the similarity of temporal graphs. We show that ITeM has higher accuracy than other motif frequency-based approaches. We define various ITeM-based metrics that reveal salient properties of a temporal network. We also present importance sampling as a method to efficiently estimate the ITeM counts. We present a distributed implementation of the ITeM discovery algorithm using Apache Spark and GraphFrame. We evaluate our approach on both synthetic and real temporal networks.

97 MATHEMATICS AND COMPUTING↗

Uncertainty guided online ensemble for non-stationary data streams in fusion science

Machine Learning (ML) is poised to play a pivotal role in the development and operation of next-generation fusion devices. Fusion data shows non-stationary behavior with distribution drifts, resulted by both experimental evolution and machine wear-and-tear. ML models assume stationary distribution and fail to maintain performance when encountered with such non-stationary data streams. Online learning techniques have been leveraged in other domains, however it has been largely unexplored for fusion applications. In this paper, we investigate online learning for continuous adaptation to drifting data streams in the prediction of Toroidal Field (TF) coils deflection at the DIII-D fusion facility. We further address the short-term performance degradation inherent to standard online learning, which arises because ground truth is unavailable at prediction time. To mitigate this issue, we propose an uncertainty-guided online ensemble framework. The method leverages the Deep Gaussian Process Approximation (DGPA) for calibrated uncertainty estimation and uses these uncertainty measures to guide a meta-algorithm that aggregates predictions from learners trained over different historical horizons. Our results show that online learning reduces prediction error by 80% compared to a static model. The online ensemble and the proposed uncertainty-guided ensemble further reduce error by approximately 6%, and 10% respectively, relative to standard single-model online learning, while also providing calibrated uncertainty estimates to support operational decision-making.

AI↗

Information Leakage Analysis using a Co-design-Based Fault Injection Technique on a RISC-V Microprocessor

The RISC-V instruction set architecture open licensing policy has spawned a hive of development activity, making a range of implementations publicly available. The environments in which RISC-V operates have expanded correspondingly, driving the need for a generalized approach to evaluating the reliability of RISC-V implementations under adverse operating conditions or after normal wear-out periods. Fault injection (FI) refers to the process of changing the state of registers or wires, either permanently or momentarily, and then observing execution behavior. The analysis provides insight into the development of countermeasures that protect against the leakage or corruption of sensitive information which might occur because of unexpected execution behavior. In this paper, we develop a hardware-software co-design architecture that enables fast, configurable fault emulation and utilize it for information leakage and data corruption analysis. Modern System-on-chip FPGAs enable building an evaluation platform where control elements run on a processor(s) (PS) simultaneously with the target design running in the programmable logic (PL). Software components of the FI system introduce faults and report execution behavior. A pair of RISC-V FI-instrumented implementations are created and configured to execute the Advanced Encryption Standard and Twister algorithms. Key and plaintext information leakage and degraded pseudo-random sequences are both observed in the output for a subset of the emulated faults.

42 ENGINEERING↗

A massively parallel and scalable multi-CPU material point method

Harnessing the power of modern multi-GPU architectures, we present a massively parallel simulation system based on the Material Point Method (MPM) for simulating physical behaviors of materials undergoing complex topological changes, self-collision, and large deformations. Our system makes three critical contributions. First, we introduce a new particle data structure that promotes coalesced memory access patterns on the GPU and eliminates the need for complex atomic operations on the memory hierarchy when writing particle data to the grid. Second, we propose a kernel fusion approach using a new Grid-to-Particles-to-Grid (G2P2G) scheme, which efficiently reduces GPU kernel launches, improves latency, and significantly reduces the amount of global memory needed to store particle data. Finally, we introduce optimized algorithmic designs that allow for efficient sparse grids in a shared memory context, enabling us to best utilize modern multi-GPU computational platforms for hybrid Lagrangian-Eulerian computational patterns. We demonstrate the effectiveness of our method with extensive benchmarks, evaluations, and dynamic simulations with elastoplasticity, granular media, and fluid dynamics. In comparisons against an open-source and heavily optimized CPU-based MPM codebase [Fang et al. 2019] on an elastic sphere colliding scene with particle counts ranging from 5 to 40 million, our GPU MPM achieves over 100x per-time-step speedup on a workstation with an Intel 8086K CPU and a single Quadro P6000 GPU, exposing exciting possibilities for future MPM simulations in computer graphics and computational science. Moreover, compared to the state-of-the-art GPU MPM method [Hu et al. 2019a], we not only achieve 2x acceleration on a single GPU but our kernel fusion strategy and Array-of-Structs-of-Array (AoSoA) data structure design also generalizes to multi-GPU systems. Our multi-GPU MPM exhibits near-perfect weak and strong scaling with 4 GPUs, enabling performant and large-scale simulations on a 10243 grid with close to 100 million particles with less than 4 minutes per frame on a single 4-GPU workstation and 134 million particles with less than 1 minute per frame on an 8-GPU workstation.

Wang, Xinlei↗

Demonstration of ACCERT Software for Nuclear Power Plant Techno-Economics

In the past few years, there has been a renewed interest in the deployment of nuclear power for decarbonizing the electricity grid as well as a range of industrial applications. As the demonstrations of advanced nuclear power plants start to begin, there will likely be a further increase in this interest. As nuclear is being considered as a part of the energy mix, understanding the cost of nuclear energy becomes increasingly important for all stakeholders including advanced reactor vendors (for making design decisions and marketing their designs), users of nuclear energy (e.g., to estimate the cost of decarbonization of other industries using nuclear), and government (e.g., in capacity expansion models that are used in framing policy). In this summary, we demonstrate a software tool called ACCERT that is currently being developed with funding from the Systems Analysis and Integration (SA&I) program under the Department of Energy’s Office of Nuclear Energy (DOE NE). ACCERT is a cost estimation and techno-economics tool for nuclear power plant applications that includes a database of (a) cost estimates of various ‘reference’ nuclear power plant designs gathered from existing literature, and (b) algorithms developed from these costs that can be used extrapolate the existing costs and perform a bottom-up cost estimation of other designs. A companion summary describes the software and its design in more detail and this summary presents a demonstration for four different nuclear power plant designs: a pressurized water reactor (PWR), high-temperature gas reactor (HTGR), sodium fast reactor (SFR), and a heat-pipe microreactor. The demonstrations include the reference cost estimates and the cost estimates of a modified design for each reference case.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

A volumetric framework for quantum computer benchmarks

We propose a very large family of benchmarks for probing the performance of quantum computers. We call them volumetric benchmarks (VBs) because they generalize IBM's benchmark for measuring quantum volume \cite{Cross18}. The quantum volume benchmark defines a family of square circuits whose depth d and width w are the same. A volumetric benchmark defines a family of rectangular quantum circuits, for which d and w are uncoupled to allow the study of time/space performance trade-offs. Each VB defines a mapping from circuit shapes — ( w , d ) pairs — to test suites C ( w , d ) . A test suite is an ensemble of test circuits that share a common structure. The test suite C for a given circuit shape may be a single circuit C , a specific list of circuits { C 1 … C N } that must all be run, or a large set of possible circuits equipped with a distribution P r ( C ) . The circuits in a given VB share a structure, which is limited only by designers' creativity. We list some known benchmarks, and other circuit families, that fit into the VB framework: several families of random circuits, periodic circuits, and algorithm-inspired circuits. The last ingredient defining a benchmark is a success criterion that defines when a processor is judged to have ``passed'' a given test circuit. We discuss several options. Benchmark data can be analyzed in many ways to extract many properties, but we propose a simple, universal graphical summary of results that illustrates the Pareto frontier of the d vs w trade-off for the processor being benchmarked.

97 MATHEMATICS AND COMPUTING↗

A multisite decomposition of the tensor network path integrals

Tensor network decompositions of path integrals for simulating open quantum systems have recently been proven to be useful. However, these methods scale exponentially with the system size. This makes it challenging to simulate the non-equilibrium dynamics of extended quantum systems coupled with local dissipative environments. In this work, we extend the tensor network path integral (TNPI) framework to efficiently simulate such extended systems. The Feynman–Vernon influence functional is a popular approach used to account for the effect of environments on the dynamics of the system. In order to facilitate the incorporation of the influence functional into a multisite framework (MS-TNPI), we combine a matrix product state (MPS) decomposition of the reduced density tensor of the system along the sites with a corresponding tensor network representation of the time axis to construct an efficient 2D tensor network. The 2D MS-TNPI network, when contracted, yields the time-dependent reduced density tensor of the extended system as an MPS. The algorithm presented is independent of the system Hamiltonian. We outline an iteration scheme to take the simulation beyond the non-Markovian memory introduced by solvents. Applications to spin chains coupled to local harmonic baths are presented; we consider the Ising, XXZ, and Heisenberg models, demonstrating that the presence of local environments can often dissipate the entanglement between the sites. We discuss three factors causing the system to transition from a coherent oscillatory dynamics to a fully incoherent dynamics. The MS-TNPI method is useful for studying a variety of extended quantum systems coupled with solvents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Entropic formation of a thermodynamically stable colloidal quasicrystal with negligible phason strain

Quasicrystals have been discovered in a variety of materials ranging from metals to polymers. Yet, why and how they form is incompletely understood. In situ transmission electron microscopy of alloy quasicrystal formation in metals suggests an error-and-repair mechanism, whereby quasiperiodic crystals grow imperfectly with phason strain present, and only perfect themselves later into a high-quality quasicrystal with negligible phason strain. The growth mechanism has not been investigated for other types of quasicrystals, such as dendrimeric, polymeric, or colloidal quasicrystals. Soft-matter quasicrystals typically result from entropic, rather than energetic, interactions, and are not usually grown (either in laboratories or in silico) into large-volume quasicrystals. Consequently, it is unknown whether soft-matter quasicrystals form with the high degree of structural quality found in metal alloy quasicrystals. Here, we investigate the entropically driven growth of colloidal dodecagonal quasicrystals (DQCs) via computer simulation of systems of hard tetrahedra, which are simple models for anisotropic colloidal particles that form a quasicrystal. Using a pattern recognition algorithm applied to particle trajectories during DQC growth, we analyze phason strain to follow the evolution of quasiperiodic order. As in alloys, we observe high structural quality; DQCs with low phason strain crystallize directly from the melt and only require minimal further reduction of phason strain. Finally, we also observe transformation from a denser approximant to the DQC via continuous phason strain relaxation. Our results demonstrate that soft-matter quasicrystals dominated by entropy can be thermodynamically stable and grown with high structural quality––just like their alloy quasicrystal counterparts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ultra-compact Imaging Technology (CRADA Final Report)

As part of the Cyclotron Road program, Synopic (formerly FlatCam LLC) sought to investigate the benefits of its depth-sensitive imaging techniques. The basic principle involved using a thin mask specially designed to encode light reaching a sensor, in conjunction with optimized computational algorithms, in such a manner that allowed for both miniaturization of imaging systems and improved computation toward high resolution, three-dimensional imaging. By thoroughly exploring the resolution, mask/optical design, and algorithmic capabilities of our depth sensitive technology, we expand the potential applications for (but not limited to) medical, consumer and industrial purposes. The project aimed to develop new imaging systems by building on previous work and using 1) materials capable of modulating and 2) sensors capable of measuring visible and longer wavelengths. Preliminary research was conducted to design, fabricate and characterize imaging systems with the goal of improving resolution, enhancing single capture, three-dimensional imaging, and extending depth of field of captured images. The primary goal was to determine whether adapting the depth-sensitive imaging system is feasible, and early results are promising.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Reflection and transmission of electromagnetic pulses at a planar dielectric interface -- theory and quantum lattice simulations

There is considerable interest in the application of quantum information science to advance computations in plasma physics. A particular point of curiosity is whether it is possible to take advantage of quantum computers to speed up numerical simulations relative to conventional computers. Many of the topics in fusion plasma physics are classical in nature. In order to implement them on quantum computers it will require couching a classical problem in the language of quantum mechanics. Electromagnetic waves are routinely used in fusion experiments to heat a plasma or to generate currents in the plasma. The propagation of electromagnetic waves is described by Maxwell equations with an appropriate description of the plasma as a dielectric medium. Before advancing to the tensor dielectric of a magnetized plasma, this paper considers electromagnetic wave propagation in a one-dimensional inhomogeneous scalar dielectric. The classic theory of scattering of plane electromagnetic waves at a planar interface, separating two different dielectric media, leads to Fresnel equations for reflection and transmission coefficients. In contrast to plane waves, this paper is on the reflection and transmission of a spatially confined electromagnetic pulse. Following an analytical formulation for the scattering of a Gaussian pulse, it is deduced that the maximum transmission coefficient for a pulse is $\sqrt{n_2/n_1}$ times that for a plane wave; the incident and transmitted pulses propagating in dielectric media with refractive indices $n_1$ and $n_2$, respectively. The analytical theory is complemented by numerical simulations using a quantum lattice algorithm for Maxwell equations. The algorithm, based on the Riemann-Silberstein-Weber representation of the electromagnetic fields and expressed in term of qubits, is an interleaved sequence of entangling operators at each lattice site and unitary streaming operators which transmit information from one site to an adjacent lattice site. Besides substantiating results from the theory for Gaussian pulses, numerical simulations show their validity for non-Gaussian pulses. Apart from their time-asymptotic forms, the simulations display an interplay between the incident, reflected, and transmitted pulses in the vicinity of the transition region between two dielectric media.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Machine Learning–Based Detection of Weather Fronts and Associated Extreme Precipitation in Historical and Future Climates

Extreme precipitation events, including those associated with weather fronts, have wide-ranging impacts across the world. Here we use a deep learning algorithm to identify weather fronts in high resolution Community Earth System Model (CESM) simulations over the contiguous United States (CONUS), and evaluate the results using observational and reanalysis products. We further compare results between CESM simulations using present-day and future climate forcing, to study how these features might change with climate change. We find that detected front frequencies in CESM have seasonally varying spatial patterns and responses to climate change and are found to be associated with modeled changes in large scale circulation such as the jet stream. We also associate the detected fronts with precipitation and find that total and extreme frontal precipitation mostly decreases with climate change, with some seasonal and regional differences. Here, decreases in Northern Hemisphere summer frontal precipitation are largely driven by changes in the frequency of different front types, especially cold and stationary fronts. On the other hand, Northern Hemisphere winter exhibits some regional increases in frontal precipitation that are largely driven by changes in frontal precipitation intensity. While CONUS mean and extreme precipitation generally increase during all seasons in these climate change simulations, the likelihood of frontal extreme precipitation decreases, demonstrating that extreme precipitation has seasonally varying sources and mechanisms that will continue to evolve with climate change.

54 ENVIRONMENTAL SCIENCES↗

Synthesis of ARM User Facility Surface Rainfall Datasets to Construct a Best Estimate Value Added Product (PrecipBE)

Surface precipitation measurements are essential for Earth system model (ESM) evaluation and understanding cloud processes. An ever-growing need for robust, temporally evolving, and easy-to-use statistical datasets provides motivation for a baseline ground-based precipitation properties data product. The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility operates an extensive suite of precipitation instruments with various sensitivities and operating mechanisms, which render the decision of which instrument to use based on one or more fixed thresholds challenging and prone to errors and bias. Using a long-term instrument inter-comparison from a unique per-precipitation event perspective, rather than instantaneous sample comparison, we demonstrate that ARM rainfall-measuring instruments are generally consistent with each other at the statistical level. Inter-instrument deviations at the single event level can be large, especially for specific rainfall event properties such as maximum precipitation rates. A machine-learning (ML) analysis using a random forest regressor indicates that in some cases, depending on instrument, local site climatology, and/or specific deployment configuration, certain atmospheric state variables influence the measured quantities in an unpredictable manner. Thus, a-priori weighting of different instruments does not necessarily lead to more accurate and less biased synthesis of instrument data. These results motivate the design of the ARM precipitation best-estimate (PrecipBE) value-added product, which incorporates all valid precipitation data while considering data quality and other instrument limitations. PrecipBE consists of time series and tabular statistics datasets in an easy-to-use and insightful per-precipitation event format. It provides a large set of precipitation event properties supplemented with ancillary data from ARM datasets that correspond to the detected precipitation events. We describe the PrecipBE algorithm and demonstrate its use via the examination of a single-day output as well as a long-term trend analysis of precipitation events at the ARM Southern Great Plains (SGP) site, covering more than 30 years of data. The trend analysis tentatively suggests a long-term temporal tendency for mainly shorter and less intense precipitation events at the SGP site, but a long-term increase in annual rainfall by more than 36 mm (5 %) per decade. This rainfall trend is catalyzed primarily by more extreme event properties of relatively rare, intense precipitation events, with event total and 1 min maximum precipitation rate at a 1 year timeframe increasing up to 5 mm and 9 mm h −1 (several percent) per decade, respectively. While the currently available PrecipBE datasets (at https://adc.arm.gov/discovery/, last access: 8 December 2025) cover rainfall from multiple ARM deployments up to March 2025, PrecipBE is planned to be expanded to include solid-phase precipitation and will soon become an operational product with a several-day lag from real-time. We invite the ARM user community to leverage this new product and welcome user feedback to further enhance the dataset.

Silber, Israel [Pacific Northwest National Laborat↗

QTRAJ 1.0: A Lindblad equation solver for heavy-quarkonium dynamics

Here we introduce an open-source package called QTraj that solves the Lindblad equation for heavy-quarkonium dynamics using the quantum trajectories algorithm. The package allows users to simulate the suppression of heavy-quarkonium states using externally-supplied input from 3+1D hydrodynamics simulations. The code uses a split-step pseudo-spectral method for updating the wave-function between jumps, which is implemented using the open-source multi-threaded FFTW3 package. This allows one to have manifestly unitary evolution when using real-valued potentials. In this paper, we provide detailed documentation of QTraj 1.0, installation instructions, and present various tests and benchmarks of the code.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Adaptive variational quantum minimally entangled typical thermal states for finite temperature simulations

Scalable quantum algorithms for the simulation of quantum many-body systems in thermal equilibrium are important for predicting properties of quantum matter at finite temperatures. Here we describe and benchmark a quantum computing version of the minimally entangled typical thermal states (METTS) algorithm for which we adopt an adaptive variational approach to perform the required quantum imaginary time evolution. The algorithm, which we name AVQMETTS, dynamically generates compact and problem-specific quantum circuits, which are suitable for noisy intermediate-scale quantum (NISQ) hardware. We benchmark AVQMETTS on statevector simulators and perform thermal energy calculations of integrable and nonintegrable quantum spin models in one and two dimensions and demonstrate an approximately linear system-size scaling of the circuit complexity. We further map out the finite-temperature phase transition line of the two-dimensional transverse field Ising model. Finally, we study the impact of noise on AVQMETTS calculations using a phenomenological noise model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗