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At least 469 records · Page 26

Computer Model Calibration with Time Series Data Using Deep Learning and Quantile Regression

Computer models play a key role in many scientific and engineering problems. One major source of uncertainty in computer model experiments is input parameter uncertainty. Computer model calibration is a formal statistical procedure to infer input parameters by combining information from model runs and observational data. The existing standard calibration framework suffers from inferential issues when the model output and observational data are high-dimensional dependent data, such as large time series, due to the difficulty in building an emulator and the nonidentifiability between effects from input parameters and data-model discrepancy. To overcome these challenges, we, in this work, propose a new calibration framework based on a deep neural network (DNN) with long short-term memory layers that directly emulates the inverse relationship between the model output and input parameters. Adopting the “learning with noise” idea, we train our DNN model to filter out the effects from data-model discrepancy on input parameter inference. We also formulate a new way to construct interval predictions for DNN using quantile regression to quantify the uncertainty in input parameter estimates. Through a simulation study and real data application with the Weather Research and Forecasting Model Hydrological modeling system (WRF-Hydro), we show our approach can yield accurate point estimates and well-calibrated interval estimates for input parameters.

97 MATHEMATICS AND COMPUTING↗

Computation of graph hitting time moments; Chapel code implementation.

The project that developed this is unclassified, with the mandate to produce open source code. This code computes the hitting time moments of a graph using a linear algebra configuration. The goal of this work is to explore the performance capabilities of the Chapel programming language. Toward that end, we generate random adjacency matrices which represent a random graph. The code can also read in an adjacency matrix from a file. The main computation is the Conjugate Gradient method.SAND2020-12651 M. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Barrett, Richard↗

High Order Implicit Residual-Based Spatial Discretization Error Estimation for S N Neutron Transport

This work demonstrates our novel residual source spatial discretization error estimator (LeR/TEAD) for a DGFEM-1 discretization and assesses it along with two contemporary estimators, Ragusa and Wang's h -refinement estimator (RW) and Duo, Azmy, and Zikatanov's explicit residual-based estimator (DAZ), on a suite of Method of Manufactured Solutions (MMS) 2D problems and three realistic problem geometries. LeR/TE-AD is attractive because it directly estimates the local error in the angular flux, as opposed to a mere indicator of the error's behavior, on the same mesh and method order as the original numerical solution, thus typically being less computationally intensive than a refinement-based method. On the MMS suite, LeR/TE-AD consistently displayed a reduced performance versus its DGFEM-0 results in terms of accuracy and precision metrics, though it was not typically grossly inaccurate. This is attributed to the irregularities in the true solution across singular characteristics limiting the local accuracy of the numerical flux solution, leading to poor derivative approximations used in the residual approximations. The error transport problem then spreads the error in the residual to nearby cells, causing a greater degree of imprecision that did not afflict DAZ or RW. In testing the estimators on realistic problem geometries, however, LeR/TE-AD fared better. In practice, the true error is much larger in non-idealized geometries like in MMS, and a superlinear true solution means that RW and DAZ are not beneficially biased for DGFEM-1 error estimation. LeR/TE-AD was typically first or second in accuracy, primarily competing with RW, but the latter usually consumed 2-4 times the computational time as LeR/TE-AD, and requires a solution with four times as many unknowns. Furthermore, RW and LeR/TE-AD can be used to compute direct estimates of the error in any quantity of interest that is based on the angular ux solution, such as the fission rate density in a fuel pin, whereas DAZ requires a heuristic extension due to its norm-based nature.

97 MATHEMATICS AND COMPUTING↗

The LSBmax algorithm for boosting resilience of electric grids post (N‐2) contingencies

Abstract A computationally improved algorithm is presented to find the best transmission switching (TS) candidate for boosting resilience of electricity grids subject to ( N ‐2) contingencies. Here, resilience is computed as the reduction in load shed after the above‐mentioned ( N‐ ) contingencies. TS is a planned line outage, and past research shows that changing the transmission system's topology changes the power flow and removes post contingency violations. Finding the best TS candidate in a computationally suitable time for effectively boosting resilience is a challenge. The best TS candidate is found using a novel heuristic method by decreasing the search space based on proximity to the bus with the maximum load shedding (LSB). The LSB algorithm is faster than existing algorithms in the literature; and, it is compatible with both the AC and DC optimal power flow formulations. To validate the authors' claims of speedup and accuracy, two metrics are used to analyze the results from the IEEE 39‐bus and 118‐bus systems. Finally, the inherent parallelism of the LSB algorithm is leveraged on a high‐performance computing platform and applied to the large‐scale Polish 2383‐bus test system to validate scalability in both size and speedup in computation time.

24 POWER TRANSMISSION AND DISTRIBUTION↗

QUBO formulations for training machine learning models

Abstract Training machine learning models on classical computers is usually a time and compute intensive process. With Moore’s law nearing its inevitable end and an ever-increasing demand for large-scale data analysis using machine learning, we must leverage non-conventional computing paradigms like quantum computing to train machine learning models efficiently. Adiabatic quantum computers can approximately solve NP-hard problems, such as the quadratic unconstrained binary optimization (QUBO), faster than classical computers. Since many machine learning problems are also NP-hard, we believe adiabatic quantum computers might be instrumental in training machine learning models efficiently in the post Moore’s law era. In order to solve problems on adiabatic quantum computers, they must be formulated as QUBO problems, which is very challenging. In this paper, we formulate the training problems of three machine learning models—linear regression, support vector machine (SVM) and balanced k-means clustering—as QUBO problems, making them conducive to be trained on adiabatic quantum computers. We also analyze the computational complexities of our formulations and compare them to corresponding state-of-the-art classical approaches. We show that the time and space complexities of our formulations are better (in case of SVM and balanced k-means clustering) or equivalent (in case of linear regression) to their classical counterparts.

97 MATHEMATICS AND COMPUTING↗

A Diffusion‐Based Uncertainty Quantification Method to Advance E3SM Land Model Calibration

Abstract Calibrating land surface models and accurately quantifying their uncertainty are crucial for improving the reliability of simulations of complex environmental processes. This, in turn, advances our predictive understanding of ecosystems and supports climate‐resilient decision‐making. Traditional calibration methods, however, face challenges of high computational costs and difficulties in accurately quantifying parameter uncertainties. To address these issues, we develop a diffusion‐based uncertainty quantification (DBUQ) method. Unlike conventional generative diffusion methods, which are computationally expensive and memory‐intensive, DBUQ innovates by formulating a parameterized generative model and approximates this model through supervised learning, which enables quick generation of parameter posterior samples to quantify its uncertainty. DBUQ is effective, efficient, and general‐purpose, making it suitable for site‐specific ecosystem model calibration and broadly applicable for parameter uncertainty quantification across various earth system models. In this study, we applied DBUQ to calibrate the Energy Exascale Earth System Model land model at the Missouri Ozark AmeriFlux forest site. Results indicated that DBUQ produced accurate parameter posterior distributions similar to those from Markov Chain Monte Carlo sampling but with 30 times less computing time. This significant improvement in efficiency suggests that DBUQ can enable rapid, site‐level model calibration at a global scale, enhancing our predictive understanding of climate impacts on terrestrial ecosystems.

54 ENVIRONMENTAL SCIENCES↗

Matrix Approach to Accelerate Spin-Up of CLM5

Numerical models have been developed to investigate and understand responses of biogeochemical cycle to global changes. Steady state, when a system is in dynamic equilibrium, is generally required to initialize these model simulations. However, the spin-up process that is used to achieve steady state pose a great burden to computational resources, limiting the efficiency of global modeling analysis on biogeochemical cycles. This study introduces a new Semi-Analytical Spin-Up (SASU) to tackle this grand challenge. We applied SASU to Community Land Model version 5 and examined its computational efficiency and accuracy. At the Brazil site, SASU is computationally 7 times more efficient than (or saved up to 86% computational cost in comparison with) the traditional native dynamics (ND) spin-up to reach the same steady state. Globally, SASU is computationally 8 times more efficient than the accelerated decomposition spin-up and 50 times more efficient than ND. In summary, SASU achieves the highest computational efficiency for spin-up on site and globally in comparison with other spin-up methods. It is generalizable to wide biogeochemical models and thus makes computationally costly studies (e.g., parameter perturbation ensemble analysis and data assimilation) possible for a better understanding of biogeochemical cycle under climate change.

54 ENVIRONMENTAL SCIENCES↗

Online Convex Optimization of Programmable Quantum Computers to Simulate Time-Varying Quantum Channels

Simulating quantum channels is a fundamental primitive in quantum computing, since quantum channels define general (trace-preserving) quantum operations. An arbitrary quantum channel cannot be exactly simulated using a finite-dimensional programmable quantum processor, making it important to develop optimal approximate simulation techniques. In this paper, we study the challenging setting in which the channel to be simulated varies adversarially with time. We propose the use of matrix exponentiated gradient descent (MEGD), an online convex optimization method, and analytically show that it achieves a sublinear regret in time. Through experiments, we validate the main results for time-varying dephasing channels using a programmable generalized teleportation processor.

97 MATHEMATICS AND COMPUTING↗

Benchmarking Quantum Chemistry Computations with Variational, Imaginary Time Evolution, and Krylov Space Solver Algorithms

Quantum chemistry is a key application area for noisy-intermediate scale quantum (NISQ) devices, and therefore serves as an important benchmark for current and future quantum computer performance. Previous benchmarks in this field have focused on variational methods for computing ground and excited states of various molecules, including a benchmarking suite focused on the performance of computing ground states for alkali-hydrides under an array of error mitigation methods. State-of-the-art methods to reach chemical accuracy in hybrid quantum-classical electronic structure calculations of alkali hydride molecules on NISQ devices from IBM are outlined here. Here it is demonstrated how to extend the reach of variational eigensolvers with symmetry preserving Ansätze. Next, it is outlined how to use quantum imaginary time evolution and Lanczos as a complementary method to variational techniques, highlighting the advantages of each approach. Finally, a new error mitigation method is demonstrated which uses systematic error cancellation via hidden inverse gate constructions, improving the performance of typical variational algorithms. These results show that electronic structure calculations have advanced rapidly, to routine chemical accuracy for simple molecules, from their inception on quantum computers a few short years ago, and they point to further rapid progress to larger molecules as the power of NISQ devices grows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Data Federation Challenges in Remote Near-Real-Time Fusion Experiment Data Processing

Fusion energy experiments and simulations provide critical information needed to plan future fusion reactors. As next-generation devices like ITER move toward long-pulse experiments, analyses, including AI and ML, should be performed in a wide range of time and computing constraints, from near-real-time constraints, between-shot analysis, and to campaign-wide long-term analysis. However, the data volume, velocity, and variety make it extremely challenging for analyses using only local computational resources. Researchers need the ability to compose and execute workflows spanning edge resources to large-scale high-performance computing facilities.We present Delta, a system to address data analysis challenges, including AI/ML, in fusion science, by leveraging the ADIOS I/O library and middleware, to support executing science workflows over the wide area network for near-real-time streaming. We discuss the data federation challenges in performing remote workflows, focusing on on-going research work in (1) managing, reducing, and streaming data to minimize I/O and data movement overheads, (2) decompressing and reorganizing data for analysis, and (3) executing workflows for automated data analysis. We introduce examples for deep-learning based data analysis for the fusion domain and demonstrate how we use Delta to construct end-to-end workflows for a fusion device in Korea, connecting a remote DOE facility in the USA. The capability demonstrated by this project is the basis for improving the state of the art for near-real-time data federation amongst remote facilities.

Choi, Jong Youl↗

An Integrated High-performance Computing and Digital Real-time Simulation Testbed to Benchmark Closed-loop Load Shedding Algorithms in Power Systems

An integrated testbed using digital real-time simulator (DRTS) and a high-performance computing (HPC) cluster is presented here to compare speed and performance of computational schemes to mitigate time-critical issues in electric power systems. The first approach in this testbed validation is taken by running a set of closed-loop load shedding algorithms to compare and contrast two paradigms of arresting cascading failure propagation. Two algorithms involve solving DC and AC power flow model-based optimization problems to compute load shedding at different buses, while a model-based stochastic search using parallel computing provides a viable alternative. The algorithms are implemented in the DRTS-HPC testbed for the IEEE 14-bus benchmark transmission system. As a proof of the concept, simulation results are presented for implementation of closed-loop load-shedding algorithms for cascading failures in the DRTS-HPC testbed

24 POWER TRANSMISSION AND DISTRIBUTION↗

STRIDES: automated uniform models for 30 quadruply imaged quasars

ABSTRACT Gravitational time delays provide a powerful one-step measurement of H0, independent of all other probes. One key ingredient in time-delay cosmography are high-accuracy lens models. Those are currently expensive to obtain, both, in terms of computing and investigator time (105–106 CPU hours and ∼0.5–1 yr, respectively). Major improvements in modelling speed are therefore necessary to exploit the large number of lenses that are forecast to be discovered over the current decade. In order to bypass this roadblock, we develop an automated modelling pipeline and apply it to a sample of 31 lens systems, observed by the Hubble Space Telescope in multiple bands. Our automated pipeline can derive models for 30/31 lenses with few hours of human time and <100 CPU hours of computing time for a typical system. For each lens, we provide measurements of key parameters and predictions of magnification as well as time delays for the multiple images. We characterize the cosmography-readiness of our models using the stability of differences in the Fermat potential (proportional to time delay) with respect to modelling choices. We find that for 10/30 lenses, our models are cosmography or nearly cosmography grade (<3 per cent and 3–5 per cent variations). For 6/30 lenses, the models are close to cosmography grade (5–10 per cent). These results utilize informative priors and will need to be confirmed by further analysis. However, they are also likely to improve by extending the pipeline modelling sequence and options. In conclusion, we show that uniform cosmography grade modelling of large strong lens samples is within reach.

79 ASTRONOMY AND ASTROPHYSICS↗

Efficient Quantum Circuit Decompositions via Intermediate Qudits

Many quantum algorithms make use of ancilla, additional qubits used to store temporary information during computation, to reduce the total execution time. Quantum computers will be resource-constrained for years to come so reducing ancilla requirements is crucial. In this work, we give a method to generate ancilia out of idle qubits by placing some in higher-value states, called qudits. Here, we show how to take a circuit with many O(n) ancilla and design an ancilla-free circuit with the same asymptotic depth. Using this, we give a circuit construction for an in-place adder and a constant adder both with O(log n) depth using temporary qudits and no ancilla.

97 MATHEMATICS AND COMPUTING↗

A machine learning decision criterion for reducing scan time for hyperspectral neutron computed tomography systems

We present the first machine learning-based autonomous hyperspectral neutron computed tomography experiment performed at the Spallation Neutron Source. Hyperspectral neutron computed tomography allows the characterization of samples by enabling the reconstruction of crystallographic information and elemental/isotopic composition of objects relevant to materials science. High quality reconstructions using traditional algorithms such as the filtered back projection require a high signal-to-noise ratio across a wide wavelength range combined with a large number of projections. This results in scan times of several days to acquire hundreds of hyperspectral projections, during which end users have minimal feedback. To address these challenges, a golden ratio scanning protocol combined with model-based image reconstruction algorithms have been proposed. This novel approach enables high quality real-time reconstructions from streaming experimental data, thus providing feedback to users, while requiring fewer yet a fixed number of projections compared to the filtered back projection method. In this paper, we propose a novel machine learning criterion that can terminate a streaming neutron tomography scan once sufficient information is obtained based on the current set of measurements. Our decision criterion uses a quality score which combines a reference-free image quality metric computed using a pre-trained deep neural network with a metric that measures differences between consecutive reconstructions. The results show that our method can reduce the measurement time by approximately a factor of five compared to a baseline method based on filtered back projection for the samples we studied while automatically terminating the scans.

97 MATHEMATICS AND COMPUTING↗

Sequential Decision Making (SDM) for Mesh Refinement and Model Selection in Multiscale, Multi-Physics Applications

Intelligent automation and decision support are needed to enhance computational efficiency and robustness in multiscale and multi-physics problems, including materials science, manufacturing, and climate and weather modeling. Current scientific computing approaches for enabling decisions by scientists fail to explore the role of learning, reasoning, and probabilistic planning. Often these decisions are not performed in real-time during the computation but are made prior to the start of the computation, which must be interrupted in order to make changes to the prior choices. Such interruptions at different stages of the computation increase the total computing time and the need for a human expert to frequently monitor the results. State of art scientific computing methods consist of rule-based algorithms that cannot automatically adapt to a dynamically changing computing environment. The development of a Sequential Decision Making (SDM) framework will automate scientific computing by optimizing the policies for mesh refinement, time-stepping, model and algorithm selection, resource allocation, and pre and post-processing. Our agent SDM framework for scientific computing will consist of data-driven learning (Classifier), automated reasoning (contextual knowledge), and probabilistic planning (Reinforcement Learning). In this project, we focused on three problems to demonstrate our SDM framework on a set of ordinary and partial differential equations. Classification of Lorenz system regions using Feed-Forward Neural Networks examined learning in the SDM framework. On the other hand, reasoning and planning in the SDM framework were used in two problems: adaptive time-stepping for nonlinear ODEs using on-policy RL algorithms, and adaptive mesh refinement for 2-D PDEs using off-policy RL algorithms.

97 MATHEMATICS AND COMPUTING↗

Neural units with time-dependent functionality

We show that the time-resolved dynamics of an underdamped harmonic oscillator can be used to do multifunctional computation, performing distinct computations at distinct times within a single dynamical trajectory. We consider the amplitude of an oscillator whose inputs influence its frequency. The activity of the oscillator at fixed times is a nonmonotonic function of its inputs, so it can solve problems such as XOR that are not linearly separable. The activity of the oscillator at fixed input is a nonmonotonic function of time, so it is multifunctional in a temporal sense, and able to carry out distinct nonlinear computations at distinct times within the same dynamical trajectory. We show that a single oscillator, observed at different times, can act as all of the elementary logic gates and perform binary addition, the latter usually implemented in hardware using five logic gates. We show that a set of n oscillators, observed at different times, can perform an arbitrary number of analog-to-n-bit digital conversions. We also show that oscillators can be trained by gradient descent to perform distinct classification tasks at distinct times. Computing with time-dependent functionality can be done in or out of equilibrium, and suggests a way of reducing the number of parameters or devices required to do nonlinear computations.

97 MATHEMATICS AND COMPUTING↗