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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 685 records · Page 38

Development of a Machine-Learned Cruise Guide Indicator for Rotorcraft

This paper presents a machine-learned virtual cruise guide indicator (vCGI) for Chinook helicopters. Two temporal neural networks were trained and evaluated on measured data from 55 flight tests, one for the fore rotor and another for the aft rotor, to predict a vCGI value, which protects 23 components from fatigue damage during steady-state conditions. Three different classes of machine learning architectures were evaluated for prediction of the vCGI from time sequences: a temporal convolutional neural network with 1D dilated causal convolutions, a long short-term memory recurrent neural network, and an attention-based transformer architecture. The final average model accuracy on unseen flight data is currently greater than 93% for CGI values which could result in fatigue damage and 90% for normal operation CGI values. Model accuracy was improved through a series of advancements in:(1) selection of optimal training data using temporal collective variables and unsupervised learning, (2) dataset augmentation with maximum-entropy temporal collective variables, and (3) implementation of a mixture-of-experts classification- regression approach using an adversarial classification approach to assign maneuver labels. The results are presented for each advancement in model development along with lessons learned in training machine learning models on real- world, time-dependent rotorcraft data.

Boyer, Mathew↗

Preventing Faults in Machine Tools for Critical Cooperative and Distributed Industrial Productions

A critically important high-tech industrial enterprise forms part of a territorially distributed cooperative production system. Precise optimization of management decisions regarding fault prevention in its stock of machine tools is very important. Up-to-date tools for management decisions must be used for that purpose. Those tools must support the basic management functions and include software for high-level mathematical models of machine-tool operation (models of the state of the equipment and a model of its use in the course of production) and a model of the economic potential of the enterprises.

42 ENGINEERING↗

Dispatch Optimization Variable Engine

The Dispatch Optimization Variable Engine (DOVE) is software tool written in python, developed at Idaho National Laboratory (INL) that provides an easily accessible application-programming-interface (API) to performing resource dispatch optimization analysis for integrated energy system (IES) configurations. DOVE is an integral part of the Framework for Optimization of Resources and Economics (FORCE) software suite and is leveraged by codes such as the Holistic Energy Resource Optimization Network (HERON) and the Optimization of Real-Time Capacity Allocation (ORCA). The philosophy behind DOVE is to provide a modular software solution to IES planning and operation by utilizing state-of-the-art algorithms and machine learning. The goal is to accurately capture the dispatching behavior of a complex energy system given varying time-dependent signals for demand and commodity pricing.

McDowell, DylanJ. [Idaho National Laboratory (INL)↗

Circumventing data imbalance in magnetic ground state data for magnetic moment predictions

Abstract Magnetic materials play a crucial role in the transition to more sustainable forms of energy and electric vehicles. There is an anticipated shortage in magnetic materials in the future, and as a result there is an urgent need to discover and design new magnetic materials. Computational magnetic material design using density functional theory is daunting because of the challenge in identifying magnetic ground states from a combinatorially large set of possibilities. Machine learning offers a path forward by enabling efficient surrogate models that can more readily enumerate these states, but there is a dearth of training data available, and what is available tends to be imbalanced with too much non-magnetic data. In this work we show that the discrete and previously tackled data imbalance that exists at the level of the magnetic ordering leads to an imbalanced continuous distribution with many zeros when the data is unraveled at the atomic magnetic moment level, which subsequently leads to models with low accuracy for magnetic properties. We mitigate this by using a two-part model framework. Our scheme is able to classify atoms into magnetic and non-magnetic with an F1 score and Matthew’s correlation coefficient (MCC) of ~91% and then to provide an implicit embedding representation that maps directly onto the magnitude of the magnetic moment with a mean absolute error of 0.1 μ B . Beyond screening for new magnetic materials, we demonstrate an additional practical use case of our scheme: the provision of good initial guesses for magnetic moments in first-principles electronic relaxations. Such initialization is shown to lead to faster convergence to configurations that lie closer to the ground state.

Computer Science↗

Predicting the oxidation states of Mn ions in the oxygen-evolving complex of photosystem II using supervised and unsupervised machine learning

Abstract Serial Femtosecond Crystallography at the X-ray Free Electron Laser (XFEL) sources enabled the imaging of the catalytic intermediates of the oxygen evolution reaction of Photosystem II (PSII). However, due to the incoherent transition of the S-states, the resolved structures are a convolution from different catalytic states. Here, we train Decision Tree Classifier and K-means clustering models on Mn compounds obtained from the Cambridge Crystallographic Database to predict the S-state of the X-ray, XFEL, and CryoEM structures by predicting the Mn’s oxidation states in the oxygen-evolving complex. The model agrees mostly with the XFEL structures in the dark S 1 state. However, significant discrepancies are observed for the excited XFEL states (S 2 , S 3, and S 0 ) and the dark states of the X-ray and CryoEM structures. Furthermore, there is a mismatch between the predicted S-states within the two monomers of the same dimer, mainly in the excited states. We validated our model against other metalloenzymes, the valence bond model and the Mn spin densities calculated using density functional theory for two of the mismatched predictions of PSII. The model suggests designing a more optimized sample delivery and illumiation systems are crucial to precisely resolve the geometry of the advanced S-states to overcome the noncoherent S-state transition. In addition, significant radiation damage is observed in X-ray and CryoEM structures, particularly at the dangler Mn center (Mn4). Our model represents a valuable tool for investigating the electronic structure of the catalytic metal cluster of PSII to understand the water splitting mechanism.

Plant Sciences↗

Aviation Mission Profile Performance Evaluation in a High Specific Power Surface Permanent Magnet Machine with Additively Manufactured Coils and Integrated Heat Pipes

The purpose of this paper is to accurately evaluate the performance and overall efficiency of an electrical machine driving a propeller (as a part of a hybrid or electric propulsion system) during the flight mission profile using electromagnetic-thermal simulations. The study focuses on a 250 kW, 5000 rpm, 1.25 kHz, 36/30 slot/pole surface permanent magnet (SPM) machine with additively manufactured (AM) hollow conductors and integrated heat pipes (HP). The machine drive parameters (frequency, and current) are tuned to maximize the efficiency for a given flight cycle, while providing the highest specific power (SP) during takeoff. Afterward using Multiphysics simulations, the transient thermal behavior of the machine is studied and temperature profile for different parts of the machine is extracted. Finally, steady-state temperatures during cruising are estimated and overall efficiency is re-evaluated.

additive manufacturing↗

Modeling and Steady-State Analysis of a Rotary Transformer-Based Field Excitation System for Wound Rotor Synchronous Machine

Wound rotor synchronous motors are gaining attention as an alternative to the permanent magnet-based synchronous motors for electric vehicle traction. Rotary transformers have been proposed for the field excitation of these motors to avoid the disadvantages of the slip rings and brushes arrangement. Conventional rotary transformers use small airgap and as a result can be limited in operating speed unless costly high precision manufacturing is used. This paper proposes a novel rotary transformer-based excitation system that overcomes these disadvantages. Modeling and analysis of the proposed system is provided. Simulation results using the developed model and PLECs shows very good agreement for fundamental frequency. Furthermore, a steady state study of the field excitation system using harmonic balance technique is carried out to show dependencies of the output controlled variables on the input variables in the presence of system parameter variations. With series resonant compensations, the open-loop control of the proposed excitation system is robust against variation of field winding resistance with temperature.

Haruna, Josiah↗

Understanding the Drivers of Mobility during the COVID-19 Pandemic in Florida, USA Using a Machine Learning Approach

As of March 2021, the State of Florida, U.S.A. had accounted for approximately 6.67% of total COVID-19 (SARS-CoV-2 coronavirus disease) cases in the U.S. The main objective of this research is to analyze mobility patterns during a three month period in summer 2020, when COVID-19 case numbers were very high for three Florida counties, Miami-Dade, Broward, and Palm Beach counties. To investigate patterns, as well as drivers, related to changes in mobility across the tri-county region, a random forest regression model was built using sociodemographic, travel, and built environment factors, as well as COVID-19 positive case data. Mobility patterns declined in each county when new COVID-19 infections began to rise, beginning in mid-June 2020. While the mean number of bar and restaurant visits was lower overall due to closures, analysis showed that these visits remained a top factor that impacted mobility for all three counties, even with a rise in cases. Our modeling results suggest that there were mobility pattern differences between counties with respect to factors relating, for example, to race and ethnicity (different population groups factored differently in each county), as well as social distancing or travel-related factors (e.g., staying at home behaviors) over the two time periods prior to and after the spike of COVID-19 cases.

60 APPLIED LIFE SCIENCES↗

Dataset for "Climatic and socioeconomic drivers of water use and their spatio-temporal patterns for small and mid-sized cities in the Contiguous United States"

This dataset contains all code for calibrating and analyzing machine learning models for "Climatic and socioeconomic drivers of water use and their spatio-temporal patterns for small and mid-sized cities in the Contiguous United States". Please unzip the folders and follow the instructions from 'README.txt'. Required python modulessklearn=1.2.2numpy=1.23.3xgboost=2.0.2joblib=1.2.0 Required R libraryshapFlex:devtools::install_github("nredell/shapFlex")library(shapFlex)

Dave, Hari [Civil and Environmental Engineering De↗

Non-steady State Effects in EHL

A number of lubricated machine elements are subjected to cyclic variations of load and speed, particularly in reciprocating machinery. It is well known that squeeze-film action plays an important role in preserving satisfactory lubricating films in many cases in which the entraining velocities fall to zero during each cycle, as in the reciprocating seal and synovial joints. The essential features of combined 'entraining' and 'normal' motion are described for both hydrodynamic and elastohydrodynamic conditions. It is shown that very small squeeze-film velocities (W), or order (h(sub o)/l)U, can lead to substantial hydrodynamic action. A brief review of previous studies of squeeze-film lubrication between spheres or cylinders and a plane is followed by reference to a recent analysis of ankle joint lubrication. It is then shown that elastohydrodynamic lubrication might be encountered in the conjunction between a piston ring and cylinder liner and that in such cases combined entraining and squeeze-film action is important. Analysis of a 2-stroke Diesel engine shows that variations in squeeze-film velocity throughout the conjunction, associated with time rates of change of elastic deformation, must be considered in a full elastohydrodynamic lubrication analysis.

Duncan Dowson↗

Spin-informed universal graph neural networks for simulating magnetic ordering

The screening and discovery of magnetic materials are hindered by the computational cost of first-principles density-functional theory (DFT) calculations required to find the ground state magnetic ordering. Although universal machine-learning interatomic potentials (uMLIPs), also known as atomistic foundation models, offer high-fidelity models of many atomistic systems with significant speedup, they currently lack the inputs required for predicting magnetic ordering. In this work, we present a data-efficient, spin-informed graph neural network framework that incorporates spin degrees of freedom as inputs and preserves physical symmetries, extending the functionality of uMLIPs to simulate magnetic orderings. This framework speeds up DFT calculations through better initial guesses for magnetic moments, determines the ground-state ordering of bulk materials and even generalizes to magnetic ordering in surfaces. Furthermore, we implement a closed-loop anomaly detection approach that effectively addresses the classic "chicken-and-egg" problem of creating a high-quality dataset while developing a uMLIP, unearthing anomalies in large benchmark datasets and boosting model accuracy.

Xu, Wenbin↗

Variational quantum state diagonalization

Abstract Variational hybrid quantum-classical algorithms are promising candidates for near-term implementation on quantum computers. In these algorithms, a quantum computer evaluates the cost of a gate sequence (with speedup over classical cost evaluation), and a classical computer uses this information to adjust the parameters of the gate sequence. Here we present such an algorithm for quantum state diagonalization. State diagonalization has applications in condensed matter physics (e.g., entanglement spectroscopy) as well as in machine learning (e.g., principal component analysis). For a quantum state ρ and gate sequence U , our cost function quantifies how far $$U\rho U^\dagger$$ U ρ U † is from being diagonal. We introduce short-depth quantum circuits to quantify our cost. Minimizing this cost returns a gate sequence that approximately diagonalizes ρ . One can then read out approximations of the largest eigenvalues, and the associated eigenvectors, of ρ . As a proof-of-principle, we implement our algorithm on Rigetti’s quantum computer to diagonalize one-qubit states and on a simulator to find the entanglement spectrum of the Heisenberg model ground state.

97 MATHEMATICS AND COMPUTING↗

Using Machine Learning to Identify Optimum Prospects for Offshore Geologic CO 2 Storage and Enhanced Oil Recovery in the Gulf of Mexico

The SECARB Offshore Partnership is a government-industry partnership focused on assembling the knowledge base required for secure, long-term, large-scale CO 2 subsea storage in saline formations and mature oil reservoirs. The SECARB Offshore Partnership is evaluating potential storage opportunities in the Central and Eastern planning areas of the outer continental shelf (OCS) of the Gulf of Mexico. The evaluation focuses on active and depleted oil and gas fields and potentially associated CO 2 -enhanced oil recovery (CO 2 -EOR), as well as, deep saline storage resources. As part of Subtask 3.0 (Offshore Storage Resources Characterization) and Subtask 4.0 (Risk Assessment, Simulation, and Modeling), Oklahoma State University (OSU) is developing a machine learning system that employs the SAS Institute’s Viya platform with visual data mining and machine learning to identify and characterize optimum prospects for enhanced oil recovery and stacked storage in saline reservoirs. This report summarizes this effort to date and discusses the many variables that can be used to characterize these storage objectives, as well as, the design vision of the Viya machine learning system.

02 PETROLEUM↗

Machine learning assisted unfolding for neutrino cross-section measurements with the OmniFold technique

The choice of unfolding method for a cross-section measurement is tightly coupled to the model dependence of the efficiency correction and the overall impact of cross-section modeling uncertainties in the analysis. A key issue is the dimensionality used in unfolding, as the kinematics of all outgoing particles in an event typically affect the reconstruction performance in a neutrino detector. OmniFold is an unfolding method that iteratively reweights a simulated dataset, using machine learning to utilize arbitrarily high-dimensional information, that has previously been applied to proton-proton and proton-electron datasets. This paper demonstrates OmniFold’s application to a neutrino cross-section measurement for the first time using a public T2K near detector simulated dataset, comparing its performance with traditional approaches using a mock data study.

Machine learning↗

Probabilistic simulation of quantum circuits using a deep-learning architecture

The fundamental question of how to best simulate quantum systems using conventional computational resources lies at the forefront of condensed matter and quantum computation. It impacts both our understanding of quantum materials and our ability to emulate quantum circuits. Here we present an exact formulation of quantum dynamics via factorized generalized measurements which maps quantum states to probability distributions with the advantage that local unitary dynamics and quantum channels map to local quasistochastic matrices. This representation provides a general framework for using state-of-the-art probabilistic models in machine learning for the simulation of quantum many-body dynamics. Using this framework, we have developed a practical algorithm to simulate quantum circuits using an attention network based on a powerful neural network ansatz responsible for the most recent breakthroughs in natural language processing. We demonstrate our approach by simulating circuits that build Greenberger-Horne-Zeilinger and linear graph states of up to 60 qubits, as well as a variational quantum eigensolver circuit for preparing the ground state of the transverse field Ising model on several system sizes. Our methodology constitutes a modern machine learning approach to the simulation of quantum physics with applicability both to quantum circuits as well as other quantum many-body systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Using machine learning to predict antimicrobial MICs and associated genomic features for nontyphoidal Salmonella

Nontyphoidal Salmonella species are the leading bacterial cause of food-borne disease in the United States. Whole genome sequences and paired antimicrobial susceptibility data are available for Salmonella strains because of surveillance efforts from public health agencies. In this study, a collection of 5,278 nontyphoidal Salmonella genomes, collected over 15 years in the United States, were used to generate XGBoost-based machine learning models for predicting minimum inhibitory concentrations (MICs) for 15 antibiotics. The MIC prediction models have an overall average accuracy of 95% within ± 1 two-fold dilution step (confidence interval of 95-95%), an average very major error rate of 2.7% (confidence interval of 2.4-3.0%) and an average major error rate of 0.1% (confidence interval of 0.1-0.2%). The model predicts MICs with no a priori information about the underlying gene content or resistance phenotypes of the strains. By selecting diverse genomes for training sets, we show that highly accurate MIC prediction models can be generated with fewer than 500 genomes. We also show that our approach for predicting MICs is stable over time despite annual fluctuations in antimicrobial resistance gene content in the sampled genomes. Finally, using feature selection, we explore the important genomic regions identified by the models for predicting MICs. To date, this is one of the largest MIC modeling studies to be published. Furthermore, our strategy for developing whole genome sequence-based models for surveillance and clinical diagnostics can be readily applied to other important human pathogens.

59 BASIC BIOLOGICAL SCIENCES↗

Ultraheavy diquark decaying into vectorlike quarks at the LHC

We explore the discovery potential of ultraheavy (7–8.5 TeV) diquark scalars (𝑆 𝑢⁢𝑢 ) produced in the collision of two up quarks at the LHC. Assuming that the diquark scalar decays into two vectorlike quarks of mass around 2 TeV, each of them decaying into a 𝑊 + boson and a 𝑏 quark, we focus on the fully hadronic final state. We present a signal-from-background separation study based on a discriminator built with machine learning techniques. For this six-jet final state and a luminosity of 3000 fb −1 , we estimate that a diquark scalar of mass near 8 TeV may be discovered or ruled out even when its coupling to up quarks is as low as 0.2.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗