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Technical report series on global modeling and data assimilation. Volume 4: Documentation of the Goddard Earth Observing System (GEOS) data assimilation system, version 1

This report describes the analysis component of the Goddard Earth Observing System, Data Assimilation System, Version 1 (GEOS-1 DAS). The general features of the data assimilation system are outlined, followed by a thorough description of the statistical interpolation algorithm, including specification of error covariances and quality control of observations. We conclude with a discussion of the current status of development of the GEOS data assimilation system. The main components of GEOS-1 DAS are an atmospheric general circulation model and an Optimal Interpolation algorithm. The system is cycled using the Incremental Analysis Update (IAU) technique in which analysis increments are introduced as time independent forcing terms in a forecast model integration. The system is capable of producing dynamically balanced states without the explicit use of initialization, as well as a time-continuous representation of non- observables such as precipitation and radiational fluxes. This version of the data assimilation system was used in the five-year reanalysis project completed in April 1994 by Goddard's Data Assimilation Office (DAO) Data from this reanalysis are available from the Goddard Distributed Active Center (DAAC), which is part of NASA's Earth Observing System Data and Information System (EOSDIS). For information on how to obtain these data sets, contact the Goddard DAAC at (301) 286-3209, EMAIL daac@gsfc.nasa.gov.

Suarez, Max J.↗

Application of a machine learning algorithm (XGBoost) to offline RHIC luminosity optimization

The operation parameter optimization in 2020 RHIC low energy run is difficult. First, the RHIC luminosity is affected by many RHIC operation parameters, as well as affected by many Low Energy RHIC electron Cooling (LEReC) operation parameters. Second, the luminosity signal in this run is noisy and not sensitive to these parameter changes, especially when these parameters are very close to their optimized values. It is not easy to distinguish the effects of one parameter from all other operation parameters separately. Therefore, it is difficult to optimize the luminosity by varying these parameters one by one. To find a way for luminosity optimization, we analyze some operation parameters via a machine learning algorithm - XGBoost. After constructing a black-box surrogate model from XGBoost and plotting their partial dependency plots (PDF) and SHAP value plots for different operation parameters, we can find the effects of an individual parameter on the RHIC luminosity and optimize it accordingly.

43 PARTICLE ACCELERATORS↗

Degenerate coupled-cluster theory

A size-extensive, converging, black-box, ab initio coupled-cluster (ΔCC) ansatz is introduced that computes the energies and wave functions of states from any degenerate or nondegenerate Slater-determinant references with any numbers of α- and β-spin electrons, any patterns of orbital occupancy, any spin multiplicities, and any spatial symmetries. For a nondegenerate reference, it reduces to the single-reference coupled-cluster ansatz. For a degenerate multireference, it is a natural coupled-cluster extension of degenerate Møller–Plesset perturbation (ΔMP) theory. For ionized and electron-attached references, it is a coupled-cluster Green’s function, although the present theory is convergent toward the full-configuration-interaction limits, while the Feynman–Dyson many-body Green’s function (MBGF) theory generally is not. Its single-excitation instance is a projection Hartree–Fock theory as per the Thouless theorem, which may be useful for core ionizations, high-spin states, and possibly electron affinities. Additionally, a new multireference coupled-cluster theory for a general model space is developed. This quasidegenerate coupled-cluster (QCC) theory is exactly converging, but not black-box, and intended for strong correlation. Determinant-based, general-order algorithms of ΔCC and QCC theories are implemented and compared with configuration-interaction (CI) and equation-of-motion coupled-cluster (EOM-CC) theories through octuple excitations and with ΔMP and MBGF theories up to the nineteenth order. An algebraic, optimal-scaling algorithm of the ΔCC theory is computer-synthesized at the levels of single excitations (ΔCCS) and of single and double excitations (ΔCCSD). As a result, the order of performance is QCC ≈ ΔCC > EOM-CC > CI at the same order or QCC ≈ ΔCC > ΔMP > MBGF at the same cost scaling.

Hirata, So [University of Illinois at Urbana-Champ↗

A Most Probable Point-Based Method for Reliability Analysis, Sensitivity Analysis and Design Optimization

A major step in a most probable point (MPP)-based method for reliability analysis is to determine the MPP. This is usually accomplished by using an optimization search algorithm. The minimum distance associated with the MPP provides a measurement of safety probability, which can be obtained by approximate probability integration methods such as FORM or SORM. The reliability sensitivity equations are derived first in this paper, based on the derivatives of the optimal solution. Examples are provided later to demonstrate the use of these derivatives for better reliability analysis and reliability-based design optimization (RBDO).

Hou, Gene J.-W↗

Optimized Gear Selection to Maximize Energy Savings in Electric Traction Drives for Medium and Heavy Duty Vehicles

Multi‑gear transmission systems are commonly used in electric traction drives for medium and heavy‑duty vehicles, while most passenger‑vehicle electric drivetrains rely on a single fixed ratio to reduce cost, weight, and complexity. Using multiple gear ratios can enable downsizing of the motor and inverter while still meeting performance requirements. Additionally, appropriately chosen ratios allow the motor to operate more frequently in high‑efficiency regions, improving overall energy usage and reducing operating costs over the drive cycle. This paper presents a systematic approach for selecting optimal gear ratios for electric drive systems. A neural‑network model is first developed to represent motor losses across the full torque–speed range using data generated from finite element analysis. This model enables fast, accurate evaluation of motor efficiency under varying operating conditions. A genetic‑algorithm‑based optimization framework is then applied to identify gear ratios that maximize energy cost savings over the drive cycle, with the resulting optimal ratios stored for real‑time implementation.

Gadiyar, Nishanth [ORNL] (ORCID:0000000348267524)↗

DOE Express Quantum Computing Application Teams (QCAT FY20 Report)

The QCOR project consists of 4 main research tasks: 1) scientific applications and algorithm development for machine learning (ML) and quantum theories of condensed matter systems and lattice gauge theories; 2) high-level quantum-classical (HLQC) language and domain specific language (DSL) development; 3) compiler and interfaces development for the HLQC language; and 4) hardware-level control, optimization, and algorithms libraries. In the succeeding sections we report on progress towards our research tasks during the 2020 calendar year.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Evaluating and minimizing noise impact due to aircraft flyover

Existing techniques were used to assess the noise impact on a community due to aircraft operation and to optimize the flight paths of an approaching aircraft with respect to the annoyance produced. Major achievements are: (1) the development of a population model suitable for determining the noise impact, (2) generation of a numerical computer code which uses this population model along with the steepest descent algorithm to optimize approach/landing trajectories, (3) implementation of this optimization code in several fictitious cases as well as for the community surrounding Patrick Henry International Airport, Virginia.

Jacobson, I. D.↗

RayStation: External beam treatment planning system

RaySearch Laboratories is a world leader in the field of advanced software and creator of the RayStation treatment planning system for radiation therapy. The aim with RayStation is to deliver an unmatched user experience and leading functionality. Unique features described here include multiatlas based autosegmentation for contouring, deformable registration with 2 different algorithms, multicriteria optimization, Plan Explorer, fallback planning, ultrafast computation speed, and 4-dimensional (4D) adaptive radiation therapy. RayStation can be used to plan for electrons and photons on traditional linacs, for protons on various delivery systems, and for Accuray's helical TomoTherapy system. This paper describes some of these modalities, with reference to clinical cases and including descriptions of the impact on workflow.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

A Generation-Storage Coordination Dispatch Strategy for Power System Based on Causal Reinforcement Learning

In the backdrop of global energy transformation, power systems integrating high proportions of renewable energy sources are facing unprecedented challenges in operational stability and dispatch efficiency. To address these challenges, this study introduces a generation-storage coordination real-time dispatch strategy based on Causal Power System Dynamic Reinforcement Learning (CPSDRL). Diverging from traditional reinforcement learning approaches, CPSDRL innovatively incorporates causal inference within the state prediction model - the crux of model-based reinforcement learning - thereby establishing the Power Causal Dynamic Model (PCDM). Assisted by the prior knowledge of power systems, the model significantly enhances prediction accuracy and reliability through a two-stage training process. Utilizing PCDM, this study further applies a direct policy search algorithm to optimize the real-time dispatch strategy. Experimental results indicate that the proposed method improves the stability of generation-storage coordination real-time dispatch and exhibits competitive advantages in sample efficiency and computational speed, compared to traditional model-based and model-free reinforcement learning algorithms. This method is expected to enhance the practicality and adaptability of causal reinforcement learning techniques in power system scheduling and control.

causal reinforcement learning↗

Towards a Scalable and Adaptive Application Support Platform for Large-Scale Distributed E-Sciences in High-Performance Network Environments

The advent of large-scale collaborative scientific applications has demonstrated the potential for broad scientific communities to pool globally distributed resources to produce unprecedented data acquisition, movement, and analysis. System resources including supercomputers, data repositories, computing facilities, network infrastructures, storage systems, and display devices have been increasingly deployed at national laboratories and academic institutes. These resources are typically shared by large communities of users over Internet or dedicated networks and hence exhibit an inherent dynamic nature in their availability, accessibility, capacity, and stability. Scientific applications using either experimental facilities or computation-based simulations with various physical, chemical, climatic, and biological models feature diverse scientific workflows as simple as linear pipelines or as complex as a directed acyclic graphs, which must be executed and supported over wide-area networks with massively distributed resources. Application users oftentimes need to manually configure their computing tasks over networks in an ad hoc manner, hence significantly limiting the productivity of scientists and constraining the utilization of resources. The success of these large-scale distributed applications requires a highly adaptive and massively scalable workflow platform that provides automated and optimized computing and networking services. This project is to design and develop a generic Scientific Workflow Automation and Management Platform (SWAMP), which contains a web-based user interface specially tailored for a target application, a set of user libraries, and several easy-to-use computing and networking toolkits for application scientists to conveniently assemble, execute, monitor, and control complex computing workflows in heterogeneous high-performance network environments. SWAMP will enable the automation and management of the entire process of scientific workflows with the convenience of a few mouse clicks while hiding the implementation and technical details from end users. Particularly, we will consider two types of applications with distinct performance requirements: data-centric and service-centric applications. For data-centric applications, the main workflow task involves large-volume data generation, catalog, storage, and movement typically from supercomputers or experimental facilities to a team of geographically distributed users; while for service-centric applications, the main focus of workflow is on data archiving, preprocessing, filtering, synthesis, visualization, and other application-specific analysis. We will conduct a comprehensive comparison of existing workflow systems and choose the best suited one with open-source code, a flexible system structure, and a large user base as the starting point for our development. Based on the chosen system, we will develop and integrate new components including a black box design of computing modules, performance monitoring and prediction, and workflow optimization and reconfiguration, which are missing from existing workflow systems. A modular design for separating specification, execution, and monitoring aspects will be adopted to establish a common generic infrastructure suited for a wide spectrum of science applications. We will further design and develop efficient workflow mapping and scheduling algorithms to optimize the workflow performance in terms of minimum end-to-end delay, maximum frame rate, and highest reliability. We will develop and demonstrate the SWAMP system in a local environment, the grid network, and the 100Gpbs Advanced Network Initiative (ANI) testbed. The demonstration will target scientific applications in climate modeling and high energy physics and the functions to be demonstrated include workflow deployment, execution, steering, and reconfiguration. Throughout the project period, we will work closely with the science communities in the fields of climate modeling and high energy physics including Spallation Neutron Source (SNS) and Large Hadron Collider (LHC) projects to mature the system for production use.

97 MATHEMATICS AND COMPUTING↗

An optimization of the FPGA trigger based on the artificial neural network for a detection of neutrino-origin showers

Observations of ultra-high energy neutrinos became a priority in experimental astro-particle physics. Up to now, the Pierre Auger Observatory did not find any candidate on a neutrino event. This imposes competitive limits to the diffuse flux of ultra-high energy neutrinos in the EeV range and above. A very low rate of events potentially generated by neutrinos is a significant challenge for a detection technique and requires both sophisticated algorithms and high-resolution hardware. A trigger based on a artificial neural network was implemented into the Cyclone{sup R} V E FPGA 5CEFA9F31I7. The prototype Front-End boards for Auger-Beyond-2015 with Cyclone{sup R} V E can test the neural network algorithm in real pampas conditions in 2015. Showers for muon and tau neutrino initiating particles on various altitudes, angles and energies were simulated in CORSICA and Offline platforms giving pattern of ADC traces in Auger water Cherenkov detectors. The 3-layer 12-10-1 neural network was taught in MATLAB by simulated ADC traces according the Levenberg-Marquardt algorithm. Results show that a probability of a ADC traces generation is very low due to a small neutrino cross-section. Nevertheless, ADC traces, if occur, for 1-10 EeV showers are relatively short and can be analyzed by 16-point input algorithm. For 100 EeV range traces are much longer, but with significantly higher amplitudes, which can be detected by standard threshold algorithms. We optimized the coefficients from MATLAB to get a maximal range of potentially registered events and for fixed-point FPGA processing to minimize calculation errors. Currently used Front-End boards based on no-more produced ACEXR PLDs and obsolete Cyclone{sup R} FPGAs allow an implementation of relatively simple threshold algorithms for triggers. New sophisticated trigger implemented in Cyclone{sup R} V E FPGAs with large amount of DSP blocks, embedded memory running with 120 - 160 MHz sampling may support to discover neutrino events in the Pierre Auger Observatory. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Tracing the efficient curve for multi-objective control-structure optimization

A recently developed active set algorithm for tracing parameterized optima is adapted to multiobjective optimization. The algorithm traces a path of Kuhn-Tucker points using homotopy curve tracking techniques, and is based on identifying and maintaining the set of active constraints. Second order necessary optimality conditions are used to determine nonoptimal stationary points on the path. In the bi-objective optimization case the algorithm is used to trace the curve of efficient solution (Pareto optima). As an example, the algorithm is applied to the simultaneous minimization of the weight and control force of a ten-bar truss with two collocated sensors and actuators, with some interesting results.

Rakowska, J.↗

Algorithmic Perspectives on Problem Formulations in MDO

This work is concerned with an approach to formulating the multidisciplinary optimization (MDO) problem that reflects an algorithmic perspective on MDO problem solution. The algorithmic perspective focuses on formulating the problem in light of the abilities and inabilities of optimization algorithms, so that the resulting nonlinear programming problem can be solved reliably and efficiently by conventional optimization techniques. We propose a modular approach to formulating MDO problems that takes advantage of the problem structure, maximizes the autonomy of implementation, and allows for multiple easily interchangeable problem statements to be used depending on the available resources and the characteristics of the application problem.

Alexandrov, Natalia M.↗

Cooperative Load Scheduling for Multiple Aggregators Using Hierarchical ADMM

Demand response (DR) serves an important role in improving the efficiency and stability of power systems. In recent years, with advances in communication and smart device technologies, many aggregators have emerged to facilitate end customer participation in DR programs. These aggregators, equipped with customized optimal control algorithms, are capable of providing various grid services. Among them is load scheduling during DR events, namely following a load signal provided by the utility company while minimizing overall customer discomfort. However, as the number of aggregators keeps increasing, it becomes challenging for utility companies to conduct load scheduling for multiple aggregators and generate reference signals for each of them. This paper proposes an optimization framework using hierarchical alternating direction method of multipliers (H-ADMM) to optimally generate load following signals for multiple aggregators. Under this framework, utility and multiple aggregators work in a cooperative manner, aiming at minimizing an overall system cost from different levels of the power system hierarchy, while protecting user privacy. A case study has been conducted in a system with multiple aggregators, based on control of HVAC loads. Experimental results validate the effectiveness of the proposed algorithm.

ADMM↗

Cooperative Load Scheduling for Multiple Aggregators Using Hierarchical ADMM

Demand response (DR) serves an important role in improving the efficiency and stability of power systems. In recent years, with advances in communication and smart device technologies, many aggregators have emerged to facilitate end customer participation in DR programs. These aggregators, equipped with customized optimal control algorithms, are capable of providing various grid services. Among them is load scheduling during DR events, namely following a load signal provided by the utility company while minimizing overall customer discomfort. However, as the number of aggregators keeps increasing, it becomes challenging for utility companies to conduct load scheduling for multiple aggregators and generate reference signals for each of them. This paper proposes an optimization framework using hierarchical alternating direction method of multipliers (H-ADMM) to optimally generate load following signals for multiple aggregators. Under this framework, utility and multiple aggregators work in a cooperative manner, aiming at minimizing an overall system cost from different levels of the power system hierarchy, while protecting user privacy. A case study has been conducted in a system with multiple aggregators, based on control of HVAC loads. Experimental results validate the effectiveness of the proposed algorithm.

97 MATHEMATICS AND COMPUTING↗

Cooperative Load Scheduling for Multiple Aggregators Using Hierarchical ADMM: Preprint

Demand response (DR) serves an important role in improving the efficiency and stability of power systems. In recent years, with advances in communication and smart device technologies, many aggregators have emerged to facilitate end customer participation in DR programs. These aggregators, equipped with customized optimal control algorithms, are capable of providing various grid services. Among them is load scheduling during DR events, namely following a load signal provided by the utility company while minimizing overall customer discomfort. However, as the number of aggregators keeps increasing, it becomes challenging for utility companies to conduct load scheduling for multiple aggregators and generate reference signals for each of them. This paper proposes an optimization framework using hierarchical alternating direction method of multipliers (H-ADMM) to optimally generate load following signals for multiple aggregators. Under this framework, utility and multiple aggregators work in a cooperative manner, aiming at minimizing an overall system cost from different levels of the power system hierarchy, while protecting user privacy. A case study has been conducted in a system with multiple aggregators, based on control of HVAC loads. Experimental results validate the effectiveness of the proposed algorithm.

97 MATHEMATICS AND COMPUTING↗

Interaction networks for the identification of boosted H → $b\overline b$ decays

We develop an algorithm based on an interaction network to identify high-transverse-momentum Higgs bosons decaying to bottom quark-antiquark pairs and distinguish them from ordinary jets that reflect the configurations of quarks and gluons at short distances. The algorithm's inputs are features of the reconstructed charged particles in a jet and the secondary vertices associated with them. Describing the jet shower as a combination of particle-to-particle and particle-to-vertex interactions, the model is trained to learn a jet representation on which the classification problem is optimized. The algorithm is trained on simulated samples of realistic LHC collisions, released by the CMS Collaboration on the CERN Open Data Portal. The interaction network achieves a drastic improvement in the identification performance with respect to state-of-the-art algorithms.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Active rejection of persistent disturbances in flexible space structures

A dynamic compensator for active rejection of persistent disturbances in flexible space structures is designed on the principle of the H(infinity)-optimization of the sensitivity transfer function matrix. A general state space solution is formulated to the multiinput multioutput H(infinity)-optimal control problem, allowing the use of the H(infinity)-optimal synthesis algorithm for the state-space models of space structures that result from model order reduction. Disturbances encountered in flexible space structures, such as shuttle docking, are investigated using the high-mode and the reduced-order models of a cantilevered two-bay truss, demonstrating the applicability of the H(infinity)-optimal approach.

Hwang, Cheng-Neng↗