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At least 343 records · Page 19

A reinforcement learning approach to long-horizon operations, health, and maintenance supervisory control of advanced energy systems

In this work, we develop a Reinforcement Learning (RL) approach to the supervisory control problem for advanced energy systems, such as novel nuclear reactors and other demand-driven, mission-critical, and component-health-sensitive energy plants. The inclusive problem landscape considered captures the stochastic confluence of plant performance, component health evolution, power demand from the grid, diverse maintenance actions, and operator-defined goals and constraints, all considered over meaningfully long-enough reasoning horizons. Key aspects of the proposed approach are a receding horizon control-inspired technique dictating time- or event-triggered supervisory policy (re-)constructions, as well as additional capability-enabling contributions such as timescale compression, to handle long reasoning horizons and uncertainty in parts of the problem, and practical yet demonstrably-effective handling of hybrid action spaces with continuous and discrete decision variables. The resulting algorithm consists of a simulation-based RL agent constructing stochastic supervisory control policies over nontrivial action spaces and for long horizons, applying the learned policy to the system for a much shorter interval, and perpetually repeating, to construct the next long-horizon policy. That next policy will only be applied, again, for a short interval, yet originally far-in-time events move progressively closer, their associated uncertainty decreases, and new events and aspects enter the reasoning horizon. The proposed methodology bridges fundamental receding horizon concepts with the unequivocally stronger and more scalable reasoning of contemporary RL. Numerical examples using Soft Actor–Critic Deep RL illustrate the operation and efficacy of the proposed technique for a power plant tasked with health-aware load following missions in a dynamic electricity market landscape.

97 MATHEMATICS AND COMPUTING↗

A synthetic building operation dataset

Abstract This paper presents a synthetic building operation dataset which includes HVAC, lighting, miscellaneous electric loads (MELs) system operating conditions, occupant counts, environmental parameters, end-use and whole-building energy consumptions at 10-minute intervals. The data is created with 1395 annual simulations using the U.S. DOE detailed medium-sized reference office building, and 30 years’ historical weather data in three typical climates including Miami, San Francisco, and Chicago. Three energy efficiency levels of the building and systems are considered. Assumptions regarding occupant movements, occupants’ diverse temperature preferences, lighting, and MELs are adopted to reflect realistic building operations. A semantic building metadata schema - BRICK, is used to store the building metadata. The dataset is saved in a 1.2 TB of compressed HDF5 file. This dataset can be used in various applications, including building energy and load shape benchmarking, energy model calibration, evaluation of occupant and weather variability and their influences on building performance, algorithm development and testing for thermal and energy load prediction, model predictive control, policy development for reinforcement learning based building controls.

24 POWER TRANSMISSION AND DISTRIBUTION↗

AlphaBuilding - Synthetic Buildings Operation Dataset

This is a synthetic building operation dataset which includes HVAC, lighting, miscellaneous electric loads (MELs) system operating conditions, occupant counts, environmental parameters, end-use and whole-building energy consumptions at 10-minute intervals. The data is created with 1395 annual simulations using the U.S. DOE detailed medium-sized reference office building, and 30 years' historical weather data in three typical climates including Miami, San Francisco, and Chicago. Three energy efficiency levels of the building and systems are considered. Assumptions regarding occupant movements, occupants' diverse temperature preferences, lighting, and MELs are adopted to reflect realistic building operations. A semantic building metadata schema - BRICK, is used to store the building metadata. The dataset is saved in a 1.2 TB of compressed HDF5 file. This dataset can be used in various applications, including building energy and load shape benchmarking, energy model calibration, evaluation of occupant and weather variability and their influences on building performance, algorithm development and testing for thermal and energy load prediction, model predictive control, policy development for reinforcement learning based building controls.

AlphaBuilding↗

Thermophysical Properties of Liquid Tritium: A Path Integral Monte Carlo Study

Here, we present worm-algorithm, path integral Monte Carlo simulations of bulk liquid tritium. The simulations are benchmarked against empirically known thermophysical properties of liquid deuterium and liquid tritium. Results for the pair correlation function, chemical potential, isothermal compressibility, isochoric heat capacity, and single-particle momentum distributions are reported. Given the benchmark comparisons, our predictions of liquid tritium properties are expected to be accurate to within a few percent. Our simulations unambiguously demonstrate the significance of nuclear quantum effects to the properties of liquid tritium. In particular, under saturated vapor pressure, the average molecular kinetic energy of the liquid is found to be more than 60% higher than the value expected from the classical equipartition theorem.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Efficient and universal characterization of atomic structures through a topological graph order parameter

Abstract A graph-based order parameter, based on the topology of the graph itself, is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system and is transferable to all structural geometries. Four sets of data are used to validate both the generalizability and accuracy of the algorithm: (1) liquid lithium configurations spanning up to 300 GPa, (2) condensed phases of carbon along with nanotubes and buckyballs at ambient and high temperature, (3) a diverse set of aluminum configurations including surfaces, compressed and expanded lattices, point defects, grain boundaries, liquids, nanoparticles, all at nonzero temperatures, and (4) eleven niobium oxide crystal phases generated with ab initio molecular dynamics. We compare our proposed method to existing, state-of-the-art methods for the cases of aluminum and niobium oxide. Our order parameter uniquely classifies every configuration and outperforms all studied existing methods, opening the door for its use in a multitude of complex application spaces that can require fine structure-level characterization of atomistic graphs.

36 MATERIALS SCIENCE↗

Bit-GraphBLAS: Bit-Level Optimizations of Matrix-Centric Graph Processing on GPU

In the graph data structure like adjacency matrix, the connectivity of two nodes can be sufficiently represented using only 1 bit, but they are generally treated as 32-bit full-precision in state-of-the-art graph frameworks to adopt common sparse format such as CSR. Meanwhile, bit-level parallelism has recently be explored to have high-performance potential and low storage requirement on GPUs with dense bit-tiles. To fill the gap, our solution is a hierarchical storage format that contains the bit-indexing base and dense bit-tile units. Inherently, the granularity of the bit-tile is an essential factor in achieving both storage compression and GPU parallelism. How to find a sweet spot that trades off between avoiding sparsity and exploiting is comprehensively researched in this work. In the experiment, we evaluate the proposed storage format and algorithms on modern generation GPUs, including Pascal and Volta, to figure out critical software co-designs in conjunction with existing hardware-specific optimization.

Chen, Jou-An↗

Sylvester-preconditioned adaptive-rank implicit time integrators for advection-diffusion equations with variable coefficients

Here, we consider the adaptive-rank integration of multi-dimensional time-dependent advection-diffusion partial differential equations (PDEs) with variable coefficients. We employ a standard finite-difference method for spatial discretization coupled with high-order diagonally implicit Runge-Kutta temporal schemes. The discrete equation is a generalized Sylvester equation (GSE), which we solve with a projection-based adaptive-rank algorithm structured around two key strategies: (i) constructing dimension-wise subspaces using a novel atypical extended Krylov strategy, and (ii) efficiently solving the basis coefficient matrix with a preconditioned GMRES solver. The low-rank decomposition is performed in 2D using SVD and with high-order SVD (HOSVD) in 3D to represent the tensor in a compressed Tucker format. For d-dimensional problems (here, d = 2 or 3), the computational complexity and memory storage of the approach are found numerically to scale as and $\mathscr{O}(Nr^2) + \mathscr{O} (r^{d+1})$ and $\mathscr{O}(Nr) + \mathscr{O} (r^{d})$, respectively, with the one-dimensional resolution and the maximal rank during the Krylov iteration (which we find to be largely independent of on our numerical examples). We present numerical examples that illustrate the advertised properties of the algorithm.

97 MATHEMATICS AND COMPUTING↗

On the Strong Convergence of Forward-Backward Splitting in Reconstructing Jointly Sparse Signals

We consider the problem of reconstructing an infinite set of sparse, finite-dimensional vectors, that share a common sparsity pattern, from incomplete measurements. This is in contrast to the work (Daubechies et al., Pure Appl. Math. 57(11), 1413–1457, 2004), where the single vector signal can be infinite-dimensional, and (Fornasier and Rauhut, SIAM J. Numer. Anal. 46(2), 577613, 2008), which extends the aforementioned work to the joint sparse recovery of finite number of infinite-dimensional vectors. In our case, to take account of the joint sparsity and promote the coupling of nonvanishing components, we employ a convex relaxation approach with mixed norm penalty ℓ 2,1 . This paper discusses the computation of the solutions of linear inverse problems with such relaxation by a forward-backward splitting algorithm. However, since the solution matrix possesses infinitely many columns, the arguments of Daubechies et al. (Pure Appl. Math. 57(11), 1413–1457, 2004) no longer apply. As such, we establish new strong convergence results for the algorithm, in particular when the set of jointly sparse vectors is infinite.

97 MATHEMATICS AND COMPUTING↗

Advanced Shuttle Strategies for Parallel QCCD Architectures

Trapped ions (TIs) are at the forefront of quantum computing implementation, offering unparalleled coherence, fidelity, and connectivity. However, the scalability of TI systems is hampered by the limited capacity of individual ion traps, necessitating intricate ion shuttling for advanced computational tasks. The quantum charge-coupled device (QCCD) framework has emerged as a promising solution, facilitating ion mobility for universal quantum computation. Current QCCD architectures predominantly feature a linear topology, which is increasingly recognized as inefficient for complex quantum operations. Anticipating the shift toward more efficacious designs, this article introduces an innovative quantum scheduling strategy optimized for parallel QCCD topologies. Our strategy proposes a probabilistic formula for ion movement, alongside ingenious methods for local layer generation and layer compression, yielding a significant reduction in ion shuttle times. Through simulations, we demonstrate that our strategy not only substantially outstrips the linear model but also exhibits better performance over other parallel strategies that employ greedy algorithms. This is achieved through our nuanced resolution of complexities, such as traffic blocks and trap capacity limitations. The consequent reduction in shuttle operations leads to lower energy consumption and an enhancement in the quantum computer's fidelity, ultimately accelerating program execution times.

43 PARTICLE ACCELERATORS↗

Exploitation of Defects in High Entropy Ceramic Barrier Materials

A critical mission need exists to develop new materials that can withstand extreme environments and multiple sequential threats. High entropy materials, those containing 5 or more metals, exhibit many exciting properties which would potentially be useful in such situations. However, a particularly hard challenge in developing new high entropy materials is determining a priori which compositions will form the desired single phase material. The project outlined here combined several modeling and experimental techniques to explore several structure-property-relationships of high entropy ceramics in an effort to better understand the connection between their compositional components, their observed properties, and stability. We have developed novel machine learning algorithms which rapidly predict stable high entropy ceramic compositions, identified the stability interplay between configurational entropy and cation defects, and tested the mechanical stability of high entropy oxides using the unique capabilities at the Dynamic Compression Sector facility and the Saturn accelerator.

36 MATERIALS SCIENCE↗

High Speed Data Acquisition for Real Time Feedback in a Light Duty Engine Combustion-Mode Switching Application

The paper describes the integration of a high-speed data acquisition and diagnostics controller used in an advanced engine platform. The controller enables ultra-low emissions and new benchmarks of engine efficiency while running a Gasoline Compression Ignition (GCI) cycle on a 2.2L, 4-cylinder engine. The system enables real-time combustion feedback and vibration analysis in engines. The paper focuses on: (1) the development of an interpolative sampling algorithm for transposition of time acquired data to the crank angle domain using a production crank sensor (60-2 tooth wheel); (2) the control unit, high-speed data acquisition, communication rates between the dedicated data acquisition and base controller to ensure cycle-to-cycle feedback; and, (3) validation exercises using cylinder pressure measurements. Here, the study shows how the algorithm resolves cylinder pressure information over an engine cycle, validating its robustness across acquisition rates of 50 and 200 kHz, with crank angle resolutions of 0.5° and 0.1°. Results show that the 50 kHz, 0.5° hardware yield combustion phasing and torque estimates within 0.1° and 1% torque of those attained with the 200 kHz, 0.1° hardware. Finally, study shows the dedicated controller and communication speeds allow for next-cycle fuel injection correction for speeds above 5000 rpm.

42 ENGINEERING↗

SymbolNet: neural symbolic regression with adaptive dynamic pruning for compression

Abstract Compact symbolic expressions have been shown to be more efficient than neural network (NN) models in terms of resource consumption and inference speed when implemented on custom hardware such as field-programmable gate arrays (FPGAs), while maintaining comparable accuracy (Tsoi et al 2024 EPJ Web Conf. 295 09036). These capabilities are highly valuable in environments with stringent computational resource constraints, such as high-energy physics experiments at the CERN Large Hadron Collider. However, finding compact expressions for high-dimensional datasets remains challenging due to the inherent limitations of genetic programming (GP), the search algorithm of most symbolic regression (SR) methods. Contrary to GP, the NN approach to SR offers scalability to high-dimensional inputs and leverages gradient methods for faster equation searching. Common ways of constraining expression complexity often involve multistage pruning with fine-tuning, which can result in significant performance loss. In this work, we propose S y m b o l N e t , a NN approach to SR specifically designed as a model compression technique, aimed at enabling low-latency inference for high-dimensional inputs on custom hardware such as FPGAs. This framework allows dynamic pruning of model weights, input features, and mathematical operators in a single training process, where both training loss and expression complexity are optimized simultaneously. We introduce a sparsity regularization term for each pruning type, which can adaptively adjust its strength, leading to convergence at a target sparsity ratio. Unlike most existing SR methods that struggle with datasets containing more than O ( 10 ) inputs, we demonstrate the effectiveness of our model on the LHC jet tagging task (16 inputs), MNIST (784 inputs), and SVHN (3072 inputs).

Tsoi, Ho Fung (ORCID:0000000225502184)↗

Lyapunov controlled counterdiabatic quantum optimization

We introduce a quantum algorithm that integrates counterdiabatic (CD) protocols with quantum Lyapunov control (QLC) to address combinatorial optimization problems. This approach offers versatility, allowing implementation as either a digital-analog or purely digital algorithm based on selected control strategies. By examining spin-glass Hamiltonians, we illustrate how the algorithm can explore alternative paths to enhance solution outcomes compared to conventional CD techniques. This method reduces dependence on extensive higher-order CD terms and on classical optimization techniques, making it more suitable for existing quantum computing platforms. The combination of digital compression via CD protocols and the adaptable nature of QLC methods positions this approach as a promising candidate for near-term quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Equation Discovery Using Fast Function Extraction: a Deterministic Symbolic Regression Approach

Advances in machine learning (ML) coupled with increased computational power have enabled identification of patterns in data extracted from complex systems. ML algorithms are actively being sought in recovering physical models or mathematical equations from data. This is a highly valuable technique where models cannot be built using physical reasoning alone. In this paper, we investigate the application of fast function extraction (FFX), a fast, scalable, deterministic symbolic regression algorithm to recover partial differential equations (PDEs). FFX identifies active bases among a huge set of candidate basis functions and their corresponding coefficients from recorded snapshot data. This approach uses a sparsity-promoting technique from compressive sensing and sparse optimization called pathwise regularized learning to perform feature selection and parameter estimation. Furthermore, it recovers several models of varying complexity (number of basis terms). FFX finally filters out many identified models using non-dominated sorting and forms a Pareto front consisting of optimal models with respect to minimizing complexity and test accuracy. Numerical experiments are carried out to recover several ubiquitous PDEs such as wave and heat equations among linear PDEs and Burgers, Korteweg–de Vries (KdV), and Kawahara equations among higher-order nonlinear PDEs. Additional simulations are conducted on the same PDEs under noisy conditions to test the robustness of the proposed approach.

42 ENGINEERING↗

Digital quantum simulation of NMR experiments

Simulations of nuclear magnetic resonance (NMR) experiments can be an important tool for extracting information about molecular structure and optimizing experimental protocols but are often intractable on classical computers for large molecules such as proteins and for protocols such as zero-field NMR. We demonstrate the first quantum simulation of an NMR spectrum, computing the zero-field spectrum of the methyl group of acetonitrile using four qubits of a trapped-ion quantum computer. We reduce the sampling cost of the quantum simulation by an order of magnitude using compressed sensing techniques. We show how the intrinsic decoherence of NMR systems may enable the zero-field simulation of classically hard molecules on relatively near-term quantum hardware and discuss how the experimentally demonstrated quantum algorithm can be used to efficiently simulate scientifically and technologically relevant solid-state NMR experiments on more mature devices. Our work opens a practical application for quantum computation.

74 ATOMIC AND MOLECULAR PHYSICS↗

Identifying Climate Patterns Using Clustering Autoencoder Techniques

Abstract The complexity of growing spatiotemporal resolution of climate simulations produces a variety of climate patterns under different projection scenarios. This paper proposes a new data-driven climate classification workflow via an unsupervised deep learning technique that can dimensionally reduce the vast volume of spatiotemporal numerical climate projection data into a compact representation. We aim to identify distinct zones that capture multiple climate variables as well as their future changes under different climate change scenarios. Our approach leverages convolutional autoencoders combined with k -means clustering (standard autoencoder) and online clustering based on the Sinkhorn–Knopp algorithm (clustering autoencoder) across the conterminous United States (CONUS) to capture unique climate patterns in a data-driven fashion from the Geophysical Fluid Dynamics Laboratory Earth System Model with GOLD component (GFDL-ESM2G). The developed approach compresses 70 years of GFDL-ESM2G simulation at 0.125° spatial resolution across the CONUS under multiple warming scenarios to a lower-dimensional space by a factor of 660 000 and then tested on 150 years of GFDL-ESM2G simulation data. The results show that five climate clusters capture physically reasonable and spatially stable climatological patterns matched to known climate classes defined by human experts. Results also show that using a clustering autoencoder can reduce the computational time for clustering by up to 9.2 times when compared to using a standard autoencoder. Our five unique climate patterns resulting from the deep learning–based clustering of the lower-dimensional space thereby enable us to provide insights on hydrometeorology and its spatial heterogeneity across the conterminous United States immediately without downloading large climate datasets. Significance Statement This paper presents a data-driven climate classification approach using unsupervised deep learning to dimensionally reduce climate model outputs and to identify distinct climate regions for their future changes. Our approach compresses climate information for 70 years of Geophysical Fluid Dynamics Laboratory Earth System Model data across the conterminous United States (CONUS) at 0.125° spatial resolution. The results reveal that five climate clusters capture reasonable and stable climatological patterns matched to known climate patterns. The embedded clustering process in deep learning provides ×9.2 times faster execution than the k -means clustering technique. These results give us insight about climate spatial patterns and heterogeneity of hydrological patterns across the conterminous United States without downloading large climate datasets.

Kurihana, Takuya↗

Understanding the Hierarchy of Dense Subgraphs in Stationary and Temporally Varying Setting

Graphs are widely used to model relationships in a wide variety of domains such as sociology, bioinformatics, infrastructure, the WWW, to name a few. One of the key observations is that while real-world graphs are often globally sparse, they are locally dense. In other words, the average degree is often quite small (say at most 10 in a million vertex graph), but vertex neighborhoods are often dense. Finding dense subgraphs is a critical aspect of graph mining It has been used for finding communities and spam link farms in web graphs, graph visualization, real-time story identification, DNA motif detection in biological networks, finding correlated genes, epilepsy prediction, finding price value motifs in financial data, graph compression, distance query indexing, and increasing the throughput of social networking site servers. However, most standard formulations of this problem (like clique, quasi-clique, k-densest subgraph) are NP-hard. Furthermore, current dense subgraph finding algorithms usually optimize some objective, and only find a few such subgraphs without providing any structural relations, whereas the goal is rarely to find the "true optimum," but to identify many (if not all) dense substructures, understand their distribution in the graph, and ideally determine relationships among them. In this project, we first aim to devise algorithms and provide 3 implementations with nice visualizations to find the hierarchy between dense subgraphs, and then understand the structure of the hierarchy to gain more insight on the hidden patterns in real-world networks. Another important aspects in graph analysis is the temporal nature of networks. Networks evolve over time and in many applications data arrives at a high velocity, and thus it is important to design algorithms that can process data efficiently. We report three main results towards identifying dense structures in large evolving graphs. First, we will show how the hierarchical connectedness structure can be maintained efficiently, where connectedness is defined by increasing levels of connectivity strength. Next, we present dense structure can be identified in bipartite graphs without building projection graphs. And finally, we present a new method for peeling algorithms This new approach avoids sequential nature of peeling algorithms and is amenable to parallelization, which is crucial for processing high velocity data.

97 MATHEMATICS AND COMPUTING↗

Hierarchical ensemble Kalman methods with sparsity-promoting generalized gamma hyperpriors

This paper introduces a computational framework to incorporate flexible regularization techniques in ensemble Kalman methods, generalizing the iterative alternating scheme to nonlinear inverse problems. The proposed methodology approximates the maximum a posteriori (MAP) estimate of a hierarchical Bayesian model characterized by a conditionally Gaussian prior and generalized gamma hyperpriors. Suitable choices of hyperparameters yield sparsity-promoting regularization. We propose an iterative algorithm for MAP estimation, which alternates between updating the unknown with an ensemble Kalman method and updating the hyperparameters in the regularization to promote sparsity. Here, the effectiveness of our methodology is demonstrated in several computed examples, including compressed sensing and subsurface flow inverse problems.

Ensemble Kalman methods↗