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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Dynamical simulation via quantum machine learning with provable generalization

Much attention has been paid to dynamical simulation and quantum machine learning (QML) independently as applications for quantum advantage, while the possibility of using QML to enhance dynamical simulations has not been thoroughly investigated. Here we develop a framework for using QML methods to simulate quantum dynamics on near-term quantum hardware. We use generalization bounds, which bound the error a machine learning model makes on unseen data, to rigorously analyze the training data requirements of an algorithm within this framework. Our algorithm is thus resource efficient in terms of qubit and data requirements. Furthermore, our preliminary numerics for the XY model exhibit efficient scaling with problem size, and we simulate 20 times longer than Trotterization on IBMQ-Bogota. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Microscopic and Macroscopic Characterization of Grain Boundary Energy and Strength in Silicon Carbide via Machine-Learning Techniques

Predicting the properties of grain boundaries poses a challenge because of the complex relationships between structural and chemical attributes both at the atomic and continuum scales. Grain boundary systems are typically characterized by parameters used to classify local atomic arrangements in order to extract features such as grain boundary energy or grain boundary strength. The present work utilizes a combination of high-throughput atomistic simulations, macroscopic and microscopic descriptors, and machine-learning techniques to characterize the energy and strength of silicon carbide grain boundaries. Additionally, a diverse data set of symmetric tilt and twist grain boundaries are described using macroscopic metrics such as misorientation, the alignment of critical low-index planes, and the Schmid factor, but also in terms of microscopic metrics, by quantifying the local atomic structure and chemistry at the interface. These descriptors are used to create random-forest regression models, allowing for their relative importance to the grain boundary energy and decohesion stress to be better understood. Results show that while the energetics of the grain boundary were best described using the microscopic descriptors, the ability of the macroscopic descriptors to reasonably predict grain boundaries with low energy suggests a link between the crystallographic orientation and the resultant atomic structure that forms at the grain boundary within this regime. For grain boundary strength, neither microscopic nor macroscopic descriptors were able to fully capture the response individually. However, when both descriptor sets were utilized, the decohesion stress of the grain boundary could be accurately predicted. These results highlight the importance of considering both macroscopic and microscopic factors when constructing constitutive models for grain boundary systems, which has significant implications for both understanding the fundamental mechanisms at work and the ability to bridge length scales.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Microstructure and water absorption of ancient concrete from Pompeii: An integrated synchrotron microtomography and neutron radiography characterization

There is renewed interest in using advanced techniques to characterize ancient Roman concrete due to its exceptional durability and low-carbon footprint. In the present work, samples were drilled from the “Hospitium” in Pompeii and were analyzed by synchrotron microtomography (μCT) and neutron radiography to study how the microstructure, including the presence of induced cracks, affects their water adsorption. The water distribution and absorptivity were quantified by neutron radiography. The 3D crack propagation, pore size distribution and orientation, tortuosity, and connectivity were analyzed from μCT results using advanced imaging methods. Porosity was also measured by mercury intrusion porosimetry (MIP) as a reference. Ductile fracture patterns were observed once cracks were introduced. Compared to Portland cement mortar/concrete, the Pompeii samples had relatively high porosity, low connectivity, and a similar coefficient of capillary penetration. In addition, permeability was predicted from models based on percolation theory and pore structure data to evaluate the fluid transport properties. Understanding the microstructure of ancient Pompeii concrete is important because it could inspire the development of modern concrete with high durability.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Application of Quantum Machine Learning to High Energy Physics Analysis at LHC Using Quantum Computer Simulators and Quantum Computer Hardware

Machine learning enjoys widespread success in High Energy Physics (HEP) analyses at LHC. However the ambitious HL-LHC program will require much more computing resources in the next two decades. Quantum computing may offer speed-up for HEP physics analyses at HL-LHC, and can be a new computational paradigm for big data analyses in High Energy Physics.We have successfully employed three methods (1) Variational Quantum Classifier (VQC) method, (2) Quantum Support Vector Machine Kernel (QSVM-kernel) method and (3) Quantum Neural Network (QNN) method for two LHC flagship analyses: ttH (Higgs production in association with two top quarks) and H->mumu (Higgs decay to two muons, the second generation fermions). We shall address the progressive improvements in performance from method (1) to method (3).We will present our experiences and results of a study on LHC High Energy Physics data analyses with IBM Quantum Simulator and Quantum Hardware (using IBM Qiskit framework), Google Quantum Simulator (using Google Cirq framework), and Amazon Quantum Simulator (using Amazon Braket cloud service). The work is in the context of a Qubit platform (a gate-model quantum computer). Taking into account the present limitation of hardware access, different quantum machine learning methods are studied on simulators and the results are compared with classical machine learning methods (BDT, classical Support Vector Machine and classical Neural Network). Furthermore, we do apply quantum machine learning on IBM quantum hardware to compare performance between quantum simulator and quantum hardware. The work is performed by an international and interdisciplinary collaboration with the Department of Physics and Department of Computer Sciences of University of Wisconsin, CERN Quantum Technology Initiative, IBM Research Zurich, IBM T.J. Watson Research Center, Fermilab Quantum Institute, BNL Computational Science Initiative, State University of New York at Stony Brook, and Quantum Computing and AI Research of Amazon Web Services. This work pioneers a close collaboration of academic institutions with industrial corporations in the High Energy Physics analyses effort. Though the size of event samples in future HL-LHC physics and the limited number of qubits pose some challenges to the Quantum Machine learning studies for High Energy Physics, more advanced quantum computers with larger number of qubits, reduced noise and improved running time (as envisioned by IBM and Google) may outperform classical machine learning in both classification power and in speed.Although the era of efficient quantum computing may still be years away, we have made promising progress and obtained preliminary results in applying quantum machine learning to High Energy Physics. A PROOF OF PRINCIPLE.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Generalizing synthetic data-trained acoustic predictive models to real-world measurements

Acoustic Resonance Spectroscopy (ARS) is highly sensitive to structural properties such as material, geometry, and environmental conditions; as a consequence, it can noninvasively measure internal properties that are unobservable by most other methods. Because of its sensing capabilities and low implementation cost and complexity, ARS has potential as a paradigm shift in noninvasive sensing, characterization, and monitoring applications. However, extracting specific properties from ARS measurements, comprising the vibration spectrum of a test object, is challenging due to the sensitivity of the spectra to other structural changes not being measured, e.g. manufacturing tolerances, component coupling, environmental variation, etc. Neural Networks are promising tools for identifying trends in ARS measurements, but their training typically requires large datasets, which are often impractical to obtain for real-world systems. Synthetic data can be simulated efficiently, but discrepancies between synthetic and real-world data frequently lead to poor generalization when testing on the real-world data. We propose a novel ARS model training framework that enables networks trained exclusively on synthetic ARS data to generalize effectively to real-world measurements. Our approach leverages the Correlation Alignment (CORAL) technique to enforce the extraction of features common to both synthetic and real-world domains. As a case study, we demonstrate noninvasive ARS-based pressure measurements in sealed systems. Finite element method (FEM) simulations were used to generate synthetic training data across diverse vessel configurations and pressure conditions, and model performance was then tested on real-world measurements. We demonstrate that robust machine learning models for ARS can be developed without large real-world datasets, significantly broadening the applicability of ARS for noninvasive sensing. Moreover, the approach is extensible to other sensing modalities where synthetic data are abundant but real-world data are limited.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Phase Selection Rules of Multi‐Principal Element Alloys

Abstract Computational prediction of phase stability of multi‐principal element alloys (MPEAs) holds a lot of promise for rapid exploration of the enormous design space and autonomous discovery of superior structural and functional properties. Regardless of many plausible works that rely on phenomenological theory and machine learning, precise prediction is still limited by insufficient data and the lack of interpretability of some machine learning algorithms, e.g., convolutional neural network. In this work, a comprehensive approach is presented, encompassing the development of a complete dataset that contains 72 387 density functional theory calculations, as well as a predictive global phenomenological descriptor. The phase selection descriptor, based on atomic electronegativity and valence electron concentration, significantly outperforms the widely used valence electron concentration, excelling in both accuracy (with an f1 score of 63% compared to 47%) and its ability to predict the HCP phase (0.48 recall compared to 0). The comprehensive data mining on the global design space of 61 425 quaternary MPEAs made from 28 possible metals, together with the phenomenological theory and physical interpretation, will set up a solid computational science foundation for data‐driven exploration of MPEAs.

Chemistry↗
DOE OSTI2024

Resilient design in nuclear energy: Critical lessons from a cross-disciplinary analysis of the Fukushima Dai-ichi nuclear accident

This paper presents a multidisciplinary analysis of the Fukushima Dai-ichi Nuclear Power Plant accident. Along with the latest observations and simulation studies, we synthesize the time-series and event progressions during the accident across multiple disciplines, including in-plant physics and engineering systems, operators’ actions, emergency responses, meteorology, radionuclide release and transport, land contamination, and health impacts. We identify three key factors that exacerbated the consequences of the accident: (1) the failure of Unit 2 containment venting, (2) the insufficient integration of radiation measurements and meteorology data in the evacuation strategy, and (3) the limited risk assessment and emergency preparedness. We conclude with new research and development directions to improve the resilience of nuclear energy systems and communities, including (1) meteorology-informed proactive venting, (2) machine learning-enabled adaptive evacuation zones, and (3) comprehensive risk-informed emergency planning while leveraging the experience from responses to other disasters.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2021

Artificial intelligence in cancer research, diagnosis and therapy

Artificial intelligence and machine learning techniques are breaking into biomedical research and health care, which importantly includes cancer research and oncology, where the potential applications are vast. These include detection and diagnosis of cancer, subtype classification, optimization of cancer treatment and identification of new therapeutic targets in drug discovery. While big data used to train machine learning models may already exist, leveraging this opportunity to realize the full promise of artificial intelligence in both the cancer research space and the clinical space will first require significant obstacles to be surmounted. In this Viewpoint article, we asked four experts for their opinions on how we can begin to implement artificial intelligence while ensuring standards are maintained so as transform cancer diagnosis and the prognosis and treatment of patients with cancer and to drive biological discovery.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Development of Hopfield Artificial Neural Network for Anomaly Detection in Environmental Gamma Radiation Background: Consortium on Nuclear Security Technologies (CONNECT) (Q2 Report)

Environmental screening of gamma radiation consists of detecting weak nuisance and anomaly signal in the presence of strong and highly varying background. In a typical scenario, a mobile detector-spectrometer continuously measures gamma radiation spectra in short, e.g., one-second, signal acquisition intervals. The measurement data is a 2D matrix, where one dimension is gamma ray energy, and the other dimension is the number of measurements or total time. In principle, gamma radiation sources can be detected and identified from the measured data by their unique spectral lines. Detecting sources from data measured in a search scenario is difficult due to the highly varying background because of naturally occurring radioactive material (NORM), and low signal-to-noise ratio (S/N) of spectral signal measured during one-second acquisition intervals. The objective of this work is to explore supervised machine learning (ML) algorithms for development of a Hopfield Neural Network (HNN) in conjunction with an image processing algorithm for detection and identification of weak nuisances and anomalies events in the presence of a highly fluctuating background.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Artificial intelligence for advanced functional materials: exploring current and future directions

This perspective addresses the topic of harnessing the tools of artificial intelligence (AI) for boosting innovation in functional materials design and engineering as well as discovering new materials for targeted applications in energy storage, biomedicine, composites, nanoelectronics or quantum technologies. It gives a current view of experts in the field, insisting on challenges and opportunities provided by the development of large materials databases, novel schemes for implementing AI into materials production and characterization as well as progress in the quest of simulating physical and chemical properties of realistic atomic models reaching the trillion atoms scale and with near ab initio accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Machine Learning-Enhanced Multiphase CFD for Carbon Capture Modeling Run Data

Repository for the data generated as part of the 2023-2024 ALCC project "Machine Learning-Enhanced Multiphase CFD for Carbon Capture Modeling." The data was generated with MFIX-Exa's CFD-DEM model. The problem of interest is gravity driven, particle-laden, gas-solid flow in a triply-periodic domain of length 2048 particle diameters with an aspect ratio of 4. The mean particle concentration ranges from 1% to 40% and the Archimedes number ranges from 18 to 90. The particle-to-fluid density ratio, particle-particle restitution and friction coefficients and domain aspect ratio are held constant at values of 1000, 0.9, 0.25 and 4, respectively. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 using NERSC award ALCC-ERCAP0025948.

AMReX↗
DOE OSTI2023

Adaptive estimation of quantum observables

The accurate estimation of quantum observables is a critical task in science. With progress on the hardware, measuring a quantum system will become increasingly demanding, particularly for variational protocols that require extensive sampling. Here, we introduce a measurement scheme that adaptively modifies the estimator based on previously obtained data. Our algorithm, which we call AEQuO, continuously monitors both the estimated average and the associated error of the considered observable, and determines the next measurement step based on this information. We allow both for overlap and non-bitwise commutation relations in the subsets of Pauli operators that are simultaneously probed, thereby maximizing the amount of gathered information. AEQuO comes in two variants: a greedy bucket-filling algorithm with good performance for small problem instances, and a machine learning-based algorithm with more favorable scaling for larger instances. The measurement configuration determined by these subroutines is further post-processed in order to lower the error on the estimator. We test our protocol on chemistry Hamiltonians, for which AEQuO provides error estimates that improve on all state-of-the-art methods based on various grouping techniques or randomized measurements, thus greatly lowering the toll of measurements in current and future quantum applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A dynamic solvent chamber propagation estimation framework using RNN for warm solvent injection in heterogeneous reservoirs

Warm solvent injection (WSI), injecting low-temperature solvent into formations to reduce the viscosity of heavy oil, is a clean technology for heavy oil production through reducing greenhouse gas emissions and water usage. The success of WSI operation depends on the uniform development and propagation of solvent chambers in reservoirs. However, reservoir heterogeneity stemming from shale barriers plays a detrimental role in the conformance of solvent chamber development and oil production rate. In this work, we developed a novel recurrent neural network (RNN)-based framework with the capability of efficiently tracking and estimating the solvent chamber positions in heterogeneous reservoirs based on only production time-series data. The developed estimation model utilizes the “sequence-to-sequence" mapping methodology to correlate observed production time-series sequence and solvent chamber edge sequence via a long short-term memory (LSTM) algorithm. The trained RNN models exhibit high accuracy, evidenced by the predicted dynamic solvent chamber locations match the corresponding true locations from numerical simulation, with a high coefficient of determination (R 2 ) and a low mean squared error. Specifically, the achieved R 2 values exceed 0.98 on both the training and testing data. The developed RNN-based workflow was tested via several cases from both regularly- and irregularly-shaped shale barriers, and the results were promising. The predicted solvent chambers showed strong agreement with those obtained from numerical simulations. The major benefits of this workflow include reducing computational time and saving overall monitoring and tracking costs for conventional techniques. In conclusion, the present work would provide a good demonstration of the capability of practical integration of machine learning methods in solving engineering problems.

58 GEOSCIENCES↗
DOE OSTI2023

Enhancing Nanoparticle Detection in Interferometric Scattering (iSCAT) Microscopy Using a Mask R-CNN

Interferometric scattering microscopy (iSCAT) is a label-free optical microscopy technique that enables imaging of individual nano-objects such as nanoparticles, viruses, and proteins. Essential to this technique is the suppression of background scattering and identification of signals from nano-objects. In the presence of substrates with high roughness, scattering heterogeneities in the background, when coupled with tiny stage movements, cause features in the background to be manifested in background-suppressed iSCAT images. Traditional computer vision algorithms detect these background features as particles, limiting the accuracy of object detection in iSCAT experiments. Here, in this paper, we present a pathway to improve particle detection in such situations using supervised machine learning via a mask region-based convolutional neural network (mask R-CNN). Using a model iSCAT experiment of 19.2 nm gold nanoparticles adsorbing to a rough layer-by-layer polyelectrolyte film, we develop a method to generate labeled datasets using experimental background images and simulated particle signals and train the mask R-CNN using limited computational resources via transfer learning. We then compare the performance of the mask R-CNN trained with and without inclusion of experimental backgrounds in the dataset against that of a traditional computer vision object detection algorithm, Haar-like feature detection, by analyzing data from the model experiment. Results demonstrate that including representative backgrounds in training datasets improved the mask R-CNN in differentiating between background and particle signals and elevated performance by markedly reducing false positives. The methodology for creating a labeled dataset with representative experimental backgrounds and simulated signals facilitates the application of machine learning in iSCAT experiments with strong background scattering and thus provides a useful workflow for future researchers to improve their image processing capabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Multimodal Few-Shot Segmentation of Electron Micrographs

Scanning transmission electron microscopy (STEM) is one of the most used methods of analyzing the chemistry and composition of materials. By analyzing microstructures, these microscopes can help scientists better understand the molecular underpinnings of microelectronics, batteries, and more. However, STEM data can be difficult to interpret, so recent developments have been made in applications of machine learning to analyze these images. The PNNL-developed pyCHIP Classifier has achieved results in segmenting STEM these images via few-shot learning, a method which requires little data and human input, perfect for quickly analysis. In my internship I (Eli Meyers) investigated a multimodal improvement of this classifier by incorporating energy dispersive x-ray spectroscopy (EDS) data into the classification process for a more accurate segmentation. Furthermore, I encoded the spectral data by training a mass spectrometry encoder on the EDS data to extract a more meaningful representation of the data.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Continental United States may lose 1.8 petagrams of soil organic carbon under climate change by 2100

Abstract Aims High‐resolution information on soils’ vulnerability to climate‐induced soil organic carbon (SOC) loss can enable environmental scientists, land managers, and policy makers to develop targeted mitigation strategies. This study aims to estimate baseline and decadal changes in continental US surface SOC stocks under future emission scenarios. Location Continental United States. Time period 2014–2100. Methods We used recent SOC field observations ( n = 6,213 sites), environmental factors ( n = 32), and an ensemble machine learning (ML) approach to estimate baseline SOC stocks in surface soils across the continental United States at 100‐m spatial resolution, and decadal changes under the projected climate scenarios of Coupled Model Intercomparison Project Phase Six (CMIP6) earth system models (ESMs). Results Baseline SOC projections from ML approaches captured more than 50% of variability in SOC observations, whereas ESMs represented only 6–16% of observed SOC variability. ML estimates showed a mean total loss of 1.8 Pg C from US surface soils under the high‐emission scenario by 2100, whereas ESMs showed no significant change in SOC stocks with wide variation among ESMs. Both ML and ESM predictions agree on the direction of SOC change (net emissions or sequestration) across 46–51% of continental US land area. These differences are attributable to the high‐resolution site‐specific data used in the ML models compared to the relatively coarse grid represented in CMIP6 ESMs. Main conclusions Our high‐resolution estimates of baseline SOC stocks, identification of key environmental controllers, and projection of SOC changes from US land cover types under future climate scenarios suggest the need for high‐resolution simulations of SOC in ESMs to represent the heterogeneity of SOC. We found that the SOC change is sensitive to key soil related factors (e.g. soil drainage and soil order) that have not been historically considered as input parameters in ESMs, because currently more than 95% variability in the SOC of CMIP6 ESMs is controlled by net primary productivity, temperature, and precipitation. Using additional environmental factors to estimate the baseline SOC stocks and predict the future trajectory of SOC change can provide more accurate results.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Using Deep Mutational Data and Machine Learning to Guide Outbreak and Pandemic Response

A significant fraction of pathogens known to infect humans originate in non-human (zoonotic) hosts (Taylor, Latham, and Woolhouse 2001), and new and emerging pathogens continue to spill over into the human population more frequently at an alarming rate (e.g., SARS, MERS, Cholera, etc.). The recent outbreaks of Ebola virus in West Africa and the ongoing SARS-CoV-2 pandemic demonstrate the need for rapid and reliable assessments of viral phenotype information to help inform scientists and policy makers how best to control the spread of disease. Further understanding of the virus pathogenic evolutionary space and potential trajectory could guide appropriate control measures to limit the spread of a new virus throughout the local and global human population.

59 BASIC BIOLOGICAL SCIENCES↗