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At least 1,495 records · Page 83

Efficient Measurement-Driven Eigenenergy Estimation with Classical Shadows

Quantum algorithms exploiting real-time evolution under a target Hamiltonian have demonstrated remarkable efficiency in extracting key spectral information. However, the broader potential of these methods, particularly beyond ground-state calculations, is underexplored. In this work, we introduce the framework of multiobservable dynamic mode decomposition (MODMD), which combines the observable dynamic mode decomposition (DMD), a measurement-driven eigensolver tailored for near-term implementation, with classical shadow tomography. MODMD leverages random scrambling in the classical shadow technique to construct, with exponentially reduced resource requirements, a signal subspace that encodes rich spectral information. Notably, we replace typical Hadamard-test circuits with a protocol designed to predict low-rank observables, thereby broadening the use of classical shadow tomography for predicting many low-rank observables. We establish theoretical guarantees on the spectral approximation from MODMD, taking into account distinct sources of error. In the ideal case, we prove that the spectral error scales as exp (−Δ⁢𝐸⁢𝑡 max ), where Δ⁢𝐸 is the Hamiltonian spectral gap and 𝑡 max is the maximal simulation time. This analysis provides a rigorous justification of the rapid convergence observed across simulations. To demonstrate the utility of our framework, we consider its application to fundamental tasks, such as determining the low-lying, i.e., ground or excited, energies of representative many-body systems. Our work paves the path for efficient designs of measurement-driven algorithms on near-term and early fault-tolerant quantum devices.

quantum algorithms & computation↗

Online evolutionary neural architecture search for multivariate non-stationary time series forecasting

Time series forecasting (TSF) is one of the most important tasks in data science. TSF models are usually pre-trained with historical data and then applied on future unseen datapoints. However, real-world time series data is usually non-stationary and models trained offline usually face problems from data drift. Models trained and designed in an offline fashion can not quickly adapt to changes quickly or be deployed in real-time. To address these issues, this work presents the Online NeuroEvolution-based Neural Architecture Search (ONE-NAS) algorithm, which is a novel neural architecture search method capable of automatically designing and dynamically training recurrent neural networks (RNNs) for online forecasting tasks. Without any pre-training, ONE-NAS utilizes populations of RNNs that are continuously updated with new network structures and weights in response to new multivariate input data. ONE-NAS is tested on real-world, large-scale multivariate wind turbine data as well as the univariate Dow Jones Industrial Average (DJIA) dataset. These results demonstrate that ONE-NAS outperforms traditional statistical time series forecasting methods, including online linear regression, fixed long short-term memory (LSTM) and gated recurrent unit (GRU) models trained online, as well as state-of-the-art, online ARIMA strategies. Additionally, results show that utilizing multiple populations of RNNs which are periodically repopulated provide significant performance improvements, allowing this online neural network architecture design and training to be successful.

97 MATHEMATICS AND COMPUTING↗

Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning

This study extends the accurate and transferable molecular-orbital-based machine learning (MOB-ML) approach to modeling the contribution of electron correlation to dipole moments at the cost of Hartree–Fock computations. A MOB pairwise decomposition of the correlation part of the dipole moment is applied, and these pair dipole moments could be further regressed as a universal function of MOs. The dipole MOB features consist of the energy MOB features and their responses to electric fields. An interpretable and rotationally equivariant derivative kernel for Gaussian process regression (GPR) is introduced to learn the dipole moment more efficiently. The proposed problem setup, feature design, and ML algorithm are shown to provide highly accurate models for both dipole moments and energies on water and 14 small molecules. To demonstrate the ability of MOB-ML to function as generalized density-matrix functionals for molecular dipole moments and energies of organic molecules, we further apply the proposed MOB-ML approach to train and test the molecules from the QM9 dataset. The application of local scalable GPR with Gaussian mixture model unsupervised clustering GPR scales up MOB-ML to a large-data regime while retaining the prediction accuracy. In addition, compared with the literature results, MOB-ML provides the best test mean absolute errors of 4.21 mD and 0.045 kcal/mol for dipole moment and energy models, respectively, when training on 110 000 QM9 molecules. The excellent transferability of the resulting QM9 models is also illustrated by the accurate predictions for four different series of peptides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Divertor heat load estimates on NSTX and DIII-D using new and open-source 2D inversion analysis code

A thermography inversion algorithm has been developed in the open-source Python-based computer code, HYPERION, to calculate the heat flux incident on plasma-facing components (PFCs) in axisymmetric tokamaks. The chosen mesh size at the surface significantly affects the calculated transient heat flux results. The calculated transient heat flux will exceed the real value when the mesh size tends to zero but will underestimate the real value when the mesh size is large. A criterion for determining the appropriate mesh size for the transient heat flux calculation will be discussed. The numerical scheme for HYPERION uses a 2D fully implicit finite-difference approach, allowing temperature-dependent thermal properties of PFC materials. The inversion algorithm is benchmarked against established heat flux calculation codes, TACO and THEODOR, based on thermography data from NSTX and DIII-D respectively. The primary benefits of HYPERION compared to TACO and THEODOR are that it is open-source and it allows for the optimization of mesh thickness along the substrate. The algorithm also accounts for the thermal properties of thin surface layers that characteristically form on PFCs due to plasma-material interactions. The agreement between HYPERION and THEODOR is excellent, as the percent difference between the codes is ~5% on average in the case of the DIII-D data for moderate to high heat flux. Verification tests with TACO show slightly higher average percent differences of 8% and 12%. In using HYPERION to study filaments in heat flux, the initial results indicate that small ELMs filaments significantly broaden the divertor heat flux, and decrease divertor peak flux. Compared to the inter-ELM, the small ELM filaments decrease the divertor peak surface temperature. With intermittent divertor filaments, the divertor heat flux width is comparable with that found in L-mode.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A Generalized Framework for Service Restoration in a Resilient Power Distribution System

An electric power grid is one of the complex infrastructures, and because of its complex nature, there is simply no way that outages can be completely avoided. Thus, a modern society that depends on reliable electric supply requires a resilient electric system that can recover from disruptions while integrating emerging smart grid technologies. Here, this article presents a novel approach for service restoration in a modern power distribution system with controllable switches and distributed generation (DG) resources for any kind of outage. The proposed framework supports both the traditional service restoration using feeder reconfiguration and the grid-forming DG-assisted intentional islands that are dynamically sized using algorithms based on the fault scenario, available resources, and priority of loads. The problem is formulated as a mixed-integer linear program that incorporates critical system connectivity and operating constraints. Simulations are performed to demonstrate the effectiveness of the proposed approach using a large-scale four-feeder 1069-bus three-phase unbalanced distribution test system. It is demonstrated that the framework is effective in utilizing all available resources in quickly restoring the power supply to improve resiliency during extreme events and is scalable for a large-scale unbalanced power distribution system.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Distributed Inference with Sparse and Quantized Communication

Here, we consider the problem of distributed inference where agents in a network observe a stream of private signals generated by an unknown state, and aim to uniquely identify this state from a finite set of hypotheses. We focus on scenarios where communication between agents is costly, and takes place over channels with finite bandwidth. To reduce the frequency of communication, we develop a novel event-triggered distributed learning rule that is based on the principle of diffusing low beliefs on each false hypothesis. Building on this principle, we design a trigger condition under which an agent broadcasts only those components of its belief vector that have adequate innovation, to only those neighbors that require such information. We prove that our rule guarantees convergence to the true state exponentially fast almost surely despite sparse communication, and that it has the potential to significantly reduce information flow from uninformative agents to informative agents. Next, to deal with finite-precision communication channels, we propose a distributed learning rule that leverages the idea of adaptive quantization. We show that by sequentially refining the range of the quantizers, every agent can learn the truth exponentially fast almost surely, while using just 1 bit to encode its belief on each hypothesis. For both our proposed algorithms, we rigorously characterize the trade-offs between communication-efficiency and the learning rate.

42 ENGINEERING↗

Results and lessons learned from accelerating radio frequency modeling using machine learning [slides]

The “advanced tokamak” reactor concept is a leading candidate for a steady state fusion pilot plant. An advanced tokamak (AT) sustains a majority of the required plasma current with effects resulting from maintenance of the peaked pressure at the device center. This current is augmented by auxiliary current drive sources. These auxiliary actuators may consist of neutral particle beams and/or radio frequency (RF) systems such as lower hybrid current drive (LHCD) and high harmonic fast wave (HHFW) current drive using radio and microwaves from antennas. The primary focus of this work is to develop models of RF current profile control suitable for use in integrated modeling frameworks and for real-time control in experiments. Direct physics models of RF current drive can be computationally intensive. In order to achieve predictive times appropriate for the thousands of calls needed in real-time control of experiments and for use in integrated models, we will apply modern machine learning (ML) techniques to accelerate these models and interpolate their results. To generate the fast and accurate models for use in control level algorithms and integrated modeling we need to replace present models with high dimensional interpolation of their results. We will perform additional simulations across a broader parameter range for EAST and other tokamaks in different physics regimes (Alcator C-Mod, DIII-D, WEST, CFETR, ARC, ITER) and combine them into a larger database for training and testing of the ML models. Further testing of the control level models with experimental current profile data from EAST and C-Mod tokamaks will provide additional confirmation of the control level model before integration in a tokamak control system or integrated modeling suite. ML will be used to optimize the selection of training data consisting of RF current driven at different values of density profile, temperature profile, plasma current, and wavenumber. ML will also be used to facilitate classification of current drive from these input data. The output of this effort will be a validated classifier capable of determining the current drive profiles for HHFW CD and LHCD on a mille-second timescale. This will provide a breakthrough capability enabling real-time control of RF driven current profiles in experiments including ITER ICRF and use integrated modeling frameworks requiring thousands of current profile calculations in discharge simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Bayesian averaging for ground state masses of atomic nuclei in a Machine Learning approach

We present global predictions of the ground state mass of atomic nuclei based on a novel Machine Learning algorithm. We combine precision nuclear experimental measurements together with theoretical predictions of unmeasured nuclei. This hybrid data set is used to train a probabilistic neural network. In addition to training on this data, a physics-based loss function is employed to help refine the solutions. The resultant Bayesian averaged predictions have excellent performance compared to the testing set and come with well-quantified uncertainties which are critical for contemporary scientific applications. We assess extrapolations of the model’s predictions and estimate the growth of uncertainties in the region far from measurements.

74 ATOMIC AND MOLECULAR PHYSICS↗

Development and Evaluation of Velocity Predictive Optimal Energy Management Strategies in Intelligent and Connected Hybrid Electric Vehicles

In this study, a thorough and definitive evaluation of Predictive Optimal Energy Management Strategy (POEMS) applications in connected vehicles using 10 to 20 s predicted velocity is conducted for a Hybrid Electric Vehicle (HEV). The presented methodology includes synchronous datasets gathered in Fort Collins, Colorado using a test vehicle equipped with sensors to measure ego vehicle position and motion and that of surrounding objects as well as receive Infrastructure to Vehicle (I2V) information. These datasets are utilized to compare the effect of different signal categories on prediction fidelity for different prediction horizons within a POEMS framework. Multiple artificial intelligence (AI) and machine learning (ML) algorithms use the collected data to output future vehicle velocity prediction models. The effects of different combinations of signals and different models on prediction fidelity in various prediction windows are explored. All of these combinations are ultimately addressed where the rubber meets the road: fuel economy (FE) enabled from POEMS. FE optimization is performed using Model Predictive Control (MPC) with a Dynamic Programming (DP) optimizer. FE improvements from MPC control at various prediction time horizons are compared to that of full-cycle DP. All FE results are determined using high-fidelity simulations of an Autonomie 2010 Toyota Prius model. The full-cycle DP POEMS provides the theoretical upper limit on fuel economy (FE) improvement achievable with POEMS but is not currently practical for real-world implementation. Perfect prediction MPC (PP-MPC) represents the upper limit of FE improvement practically achievable with POEMS. Real-Prediction MPC (RP-MPC) can provide nearly equivalent FE improvement when used with high-fidelity predictions. Constant-Velocity MPC (CV-MPC) uses a constant speed prediction and serves as a “null” POEMS. Results showed that RP-MPC, enabled by high-fidelity ego future speed prediction, led to significant FE improvement over baseline nearly matching that of PP-MPC.

33 ADVANCED PROPULSION SYSTEMS↗

Deep Learning Prediction of Interspecies Interactions from Self-organized Spatiotemporal Patterns of Co-evolving Organisms

Microorganisms colonizing natural habits such as soils co-evolve to form specific spatial patterns through interspecies interactions. These self-organized patterns are a key ecological phenotype, which provides critical information on their interaction mechanisms. However, conventional network inference techniques that analyze species population data in bulk have yet to be extended to account for such spatial heterogeneity. Here we proposed supervised deep learning as a new network inference tool for predicting interspecies interactions from spatiotemporal patterns of microbial evolution. Due to lack of biological imaging data that can be used for training deep learning networks, we used in silico data generated from high-fidelity agent-based models to determine model structure and parameters. Even though networks were trained under simple configurations where interaction coefficients are assumed to be spatially invariant, we demonstrated that the resulting model can be utilized to successfully predict spatial variation of interactions in more complex domains (i.e., configured with a context-dependent mixture of interaction coefficients) as well as in simple domains without further training. In the further test against real biological data obtained through imaging experiments of a binary consortium (Pseudomonas fluorescens and a mutant of Escherichia coli), our model also predicted the dramatic shifts in interactions of the two organisms across different environmental contexts. Through various successful demonstrations in this work, the combined use of the agent-based model and machine learning algorithm provides a means to use new type of data - microscopic images - for extracting microbial interactions, therefore presenting itself as a useful tool for the analysis of more complex microbial community interactions.

Lee, Joon-Yong↗

Multipoint-BAX: a new approach for efficiently tuning particle accelerator emittance via virtual objectives

Abstract Although beam emittance is critical for the performance of high-brightness accelerators, optimization is often time limited as emittance calculations, commonly done via quadrupole scans, are typically slow. Such calculations are a type of multipoint query , i.e. each query requires multiple secondary measurements. Traditional black-box optimizers such as Bayesian optimization are slow and inefficient when dealing with such objectives as they must acquire the full series of measurements, but return only the emittance, with each query. We propose a new information-theoretic algorithm, Multipoint-BAX , for black-box optimization on multipoint queries, which queries and models individual beam-size measurements using techniques from Bayesian Algorithm Execution (BAX). Our method avoids the slow multipoint query on the accelerator by acquiring points through a virtual objective , i.e. calculating the emittance objective from a fast learned model rather than directly from the accelerator. We use Multipoint-BAX to minimize emittance at the Linac Coherent Light Source (LCLS) and the Facility for Advanced Accelerator Experimental Tests II (FACET-II). In simulation, our method is 20× faster and more robust to noise compared to existing methods. In live tests, it matched the hand-tuned emittance at FACET-II and achieved a 24% lower emittance than hand-tuning at LCLS. Our method represents a conceptual shift for optimizing multipoint queries, and we anticipate that it can be readily adapted to similar problems in particle accelerators and other scientific instruments.

43 PARTICLE ACCELERATORS↗

GalaxyFlow: upsampling hydrodynamical simulations for realistic mock stellar catalogues

ABSTRACT Cosmological N-body simulations of galaxies operate at the level of ‘star particles’ with a mass resolution on the scale of thousands of solar masses. Turning these simulations into stellar mock catalogues requires ‘upsampling’ the star particles into individual stars following the same phase-space density. In this paper, we introduce two new upsampling methods. First, we describe GalaxyFlow, a sophisticated upsampling method that utilizes normalizing flows to both estimate the stellar phase-space density and sample from it. Secondly, we improve on existing upsamplers based on adaptive kernel density estimation (KDE), using maximum likelihood estimation to fine-tune the bandwidth for such algorithms in a way that improves both the density estimation accuracy and upsampling results. We demonstrate our upsampling techniques on a neighbourhood of the Solar location in two simulated galaxies: Auriga 6 and h277. Both yield smooth stellar distributions that closely resemble the stellar densities seen in the Gaia DR3 catalogue. Furthermore, we introduce a novel multimodel classifier test to compare the accuracy of different upsampling methods quantitatively. This test confirms that GalaxyFlow more accurately estimates the density of the underlying star particles than methods based on KDE, at the cost of being more computationally intensive.

Lim, Sung Hak (ORCID:0000000330981092)↗

Dynamic Restoration Strategy for Distribution System Resilience Enhancement

In electric power distribution systems, distributed energy resources (DERs) can act as controllable power sources and support utility operators to minimize power outages after extreme weather events (e.g., hurricane, earthquake, wildfire) and thus help enhance the grid's resilience. Meanwhile, the influences of extreme events and the capabilities of DERs are dynamic and difficult to predict. Hence, the desired distribution system restoration strategy should be able to evolve according to real-time fault/dis-turbance information and the availability of DERs. In this paper, we propose a new dynamic restoration strategy for distribution systems to enhance system resilience against potential hazards. An efficient reconfiguration algorithm is developed to eliminate the use of integer variables to relieve the computational burden. Model predictive control is implemented to adjust the system topology and DER operation set points based on the updated fault information and DER forecasts. The effectiveness of the proposed restoration model in enhancing distribution system resilience is validated through an IEEE 123-bus test system. Simulation results also validate that the proposed restoration model can mitigate the occurrence of unexpected events and the fluctuations of DERs.

distributed energy resources (DERs)↗

A Novel Framework for Optimizing Ramping Capability of Hybrid Energy Storage Systems

Hybrid Energy Storage System has been widely applied in aerospace, electric vehicle, and microgrid applications. The advantages are that they include complimentary technologies with both high power and energy capabilities. HESS have the potential to be useful to the bulk power systems, for example to increase the value of energy produced by variable generation resource through enabling participation in ancillary service markets. Actualizing the benefits of HESSs requires optimizing the combined ramping capability of aggregated HESS resources. To provide quality ancillary service, source of HESSs locating at multiple sites of variable generation resource must be optimally sized and cohesively controlled. Optimizing aggregated resources can be formulated as an optimization problem. Successfully solving this problem not only requires using effective solution methods but also depends on accurately and rapidly setting the necessary parameters in the problem formula. This article proposes a novel framework with double-layer structure to solve the optimization problem of aggregating ramping capability. Program developed on the upper layer focuses on solving the optimization of aggregating ramping capability among multiple HESSs and is compatible with most existing optimization algorithms. Program on lower layer of the framework targets at optimizing the local control of a single HESS based on a thorough analytics of HESS operation strategy presented in this article. Result of local optimization is also provided to upper layer program for updating the parameters in formula of optimization problem. Real time hardware-in-the-loop test is conducted to verify the performance of the optimization framework developed. The work presented is expected to provide guidance for implementing this framework in practical operation.

Luo, Yushen↗

Comparative analysis of model-free and model-based HVAC control for residential demand response

In this paper, we present a comparative analysis of model-free reinforcement learning (RL) and model predictive control (MPC) approaches for intelligent control of heating, ventilation, and air-conditioning (HVAC). Deep-Q-network (DQN) is used as a candidate for model-free RL algorithm. The two control strategies were developed for residential demand-response (DR) HVAC system. We considered MPC as our golden standard to compare DQN's performance. The question we tried to answer through this work was, What % of MPC's performance can be achieved by model-free RL approach for intelligent HVAC control?. Based on our test result, RL achieved an average of ≈ 62% daily cost saving of MPC. Considering the pure optimization and model-based nature of MPC methods, the RL showed very promising performance. We believe that the interpretations derived from this comparative analysis provide useful insights to choose from various DR approaches and further enhance the performance of the RL-based methods for building energy managements.

Kurte, Kuldeep↗

Inversion of downhole electrical measurements for proppant mapping using very fast simulated annealing

Proppant mapping is critical for optimizing fracture treatment design and improving wells’ productivity. An electrode-based resistivity tool concept was developed earlier for proppant mapping in cased-hole wells. An array of insulating gaps is installed and cemented in place as a permanent part of the casing string. The electrical measurements are performed by imposing a voltage across each insulating gap, one at a time, before and after hydraulic fracture operations. The voltages across other insulating gaps near the transmitter gap are recorded. The method relies on direct excitation of the casing, which is expected to overcome the severe limitations of induction tools in cased-hole wells. A forward model based on a finite volume method has been developed to simulate the tool’s response to one or multiple fractures. To enable the implementation of such a practical system in multistage fractured horizontal wells, a fast and robust inversion approach is required. To that end, we have developed a divide-and-conquer approach based on a global optimization algorithm very fast simulated annealing (VFSA). Specifically, the original inverse problem is divided into subproblems and each subproblem can be solved separately using VFSA. The results indicate that our approach can invert the data and output widths and radii of multiple fractures without requiring a large number of forward simulations. The robustness of the inverse solver is also tested by adding Gaussian noise to the synthetic data. We tested example cases that demonstrate that when up to 5% noise is introduced, VFSA still provides very accurate inversion results with moderate uncertainties. Inversion results with some more realistic conditions, e.g., tilted fractures, complex fractures, and so on, are also presented.

Geochemistry & Geophysics↗

An Assessment of Machine Learning Applied to Ultrasonic Nondestructive Evaluation

In the United States, the nuclear industry performs inservice inspection (ISI) through nondestructive examination (NDE) methods in accordance with guidelines specified in the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code (BPVC), Section XI, Rules for Inservice Inspection of Nuclear Power Plant Components. Ultrasonic nondestructive testing and evaluation (NDT&E) is one of the more commonly used techniques for inspecting Class 1 structural components in nuclear power systems. As the number of qualified NDE inspectors declines, the nuclear industry is looking to take advantage of advances in automation to enhance inspection capabilities. Advances in computational power, cloud-based computing, and machine learning algorithms make automated data analysis possible. Machine learning (ML) has shown huge potential in automated data analyses for ultrasonic NDE in the context of weld inspections.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Scalable deep learning for watershed model calibration

Watershed models such as the Soil and Water Assessment Tool (SWAT) consist of high-dimensional physical and empirical parameters. These parameters often need to be estimated/calibrated through inverse modeling to produce reliable predictions on hydrological fluxes and states. Existing parameter estimation methods can be time consuming, inefficient, and computationally expensive for high-dimensional problems. In this paper, we present an accurate and robust method to calibrate the SWAT model (i.e., 20 parameters) using scalable deep learning (DL). We developed inverse models based on convolutional neural networks (CNN) to assimilate observed streamflow data and estimate the SWAT model parameters. Scalable hyperparameter tuning is performed using high-performance computing resources to identify the top 50 optimal neural network architectures. We used ensemble SWAT simulations to train, validate, and test the CNN models. We estimated the parameters of the SWAT model using observed streamflow data and assessed the impact of measurement errors on SWAT model calibration. We tested and validated the proposed scalable DL methodology on the American River Watershed, located in the Pacific Northwest-based Yakima River basin. Our results show that the CNN-based calibration is better than two popular parameter estimation methods (i.e., the generalized likelihood uncertainty estimation [GLUE] and the dynamically dimensioned search [DDS], which is a global optimization algorithm). For the set of parameters that are sensitive to the observations, our proposed method yields narrower ranges than the GLUE method but broader ranges than values produced using the DDS method within the sampling range even under high relative observational errors. The SWAT model calibration performance using the CNNs, GLUE, and DDS methods are compared using R 2 and a set of efficiency metrics, including Nash-Sutcliffe, logarithmic Nash-Sutcliffe, Kling-Gupta, modified Kling-Gupta, and non-parametric Kling-Gupta scores, computed on the observed and simulated watershed responses. The best CNN-based calibrated set has scores of 0.71, 0.75, 0.85, 0.85, 0.86, and 0.91. The best DDS-based calibrated set has scores of 0.62, 0.69, 0.8, 0.77, 0.79, and 0.82. The best GLUE-based calibrated set has scores of 0.56, 0.58, 0.71, 0.7, 0.71, and 0.8. The scores above show that the CNN-based calibration leads to more accurate low and high streamflow predictions than the GLUE and DDS sets. Our research demonstrates that the proposed method has high potential to improve our current practice in calibrating large-scale integrated hydrologic models.

54 ENVIRONMENTAL SCIENCES↗