Results for “Learning Theory” — Page 8

DOE OSTI2022

Machine learned synthesizability predictions aided by density functional theory

Abstract A grand challenge of materials science is predicting synthesis pathways for novel compounds. Data-driven approaches have made significant progress in predicting a compound’s synthesizability; however, some recent attempts ignore phase stability information. Here, we combine thermodynamic stability calculated using density functional theory with composition-based features to train a machine learning model that predicts a material’s synthesizability. Our model predicts the synthesizability of ternary 1:1:1 compositions in the half-Heusler structure, achieving a cross-validated precision of 0.82 and recall of 0.82. Our model shows improvement in predicting non-half-Heuslers compared to a previous study’s model, and identifies 121 synthesizable candidates out of 4141 unreported ternary compositions. More notably, 39 stable compositions are predicted unsynthesizable while 62 unstable compositions are predicted synthesizable; these findings otherwise cannot be made using density functional theory stability alone. This study presents a new approach for accurately predicting synthesizability, and identifies new half-Heuslers for experimental synthesis.

Lee, Andrew (ORCID:0000000153014295)↗

DOE OSTI2017

Quantum Loop Topography for Machine Learning

Despite rapidly growing interest in harnessing machine learning in the study of quantum many-body systems, training neural networks to identify quantum phases is a nontrivial challenge. The key challenge is in efficiently extracting essential information from the many-body Hamiltonian or wave function and turning the information into an image that can be fed into a neural network. When targeting topological phases, this task becomes particularly challenging as topological phases are defined in terms of nonlocal properties. Here, we introduce quantum loop topography (QLT): a procedure of constructing a multidimensional image from the “sample” Hamiltonian or wave function by evaluating two-point operators that form loops at independent Monte Carlo steps. The loop configuration is guided by the characteristic response for defining the phase, which is Hall conductivity for the cases at hand. Feeding QLT to a fully connected neural network with a single hidden layer, we demonstrate that the architecture can be effectively trained to distinguish the Chern insulator and the fractional Chern insulator from trivial insulators with high fidelity. In addition to establishing the first case of obtaining a phase diagram with a topological quantum phase transition with machine learning, the perspective of bridging traditional condensed matter theory with machine learning will be broadly valuable.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

A machine learning approach for increased throughput of density functional theory substitutional alloy studies

In this study, a machine learning-based technique is developed to reduce the computational cost required to explore large design spaces of substitutional alloys. The first advancement is based on a neural network (NN) approach to predict the initial position of minority and majority ions prior to DFT relaxation. The second advancement is to allow the NN to predict the total energy for every possibility minority ion position and select the most stable configuration in the absence of relaxing each trial minority configuration. A bismuth oxide materials system, (Bi x La y Yb z ) 2 MoO 6 , was used as the model system to demonstrate the developed methods and quantify the resulting computational speedup. Compared to a brute force method that requires the calculation of every permutation of minority configuration and subsequent DFT relaxation, a 1.3× speedup was realized if the NN predicted the initial configuration of ions prior to relaxation. Implementation of the second advancement allowed the NN to predict the total energy for all possible trial configurations and downselect the most stable configurations prior to relaxation, resulting in a speedup of approximately 37×. Validation was done by comparing position and energy between the NN and DFT predictions. A maximum position vector mean squared error (MSE) of 1.6 × 10 -2 and a maximum energy MSE of 2.3 × 10 -7 was predicted for the worst case configuration. This method demonstrates a significant computational speedup, which has the potential for even greater computational savings for larger compositional design spaces.

36 MATERIALS SCIENCE↗

DOE OSTI2016

MO-DE-209-00: DBT Physics Basic to Advanced

Digital Breast Tomosynthesis (DBT) is rapidly replacing mammography as the standard of care in breast cancer screening and diagnosis. DBT is a form of computed tomography, in which a limited set of projection images are acquired over a small angular range and reconstructed into tomographic data. The angular range varies from 15° to 50° and the number of projections varies between 9 and 25 projections, as determined by the equipment manufacturer. It is equally valid to treat DBT as the digital analog of classical tomography – that is, linear tomography. In fact, the name “tomosynthesis” stands for “synthetic tomography.” DBT shares many common features with classical tomography, including the radiographic appearance, dose, and image quality considerations. As such, both the science and practical physics of DBT systems is a hybrid between computed tomography and classical tomographic methods. In this lecture, we will explore the continuum from radiography to computed tomography to illustrate the characteristics of DBT. This lecture will consist of four presentations that will provide a complete overview of DBT, including a review of the fundamentals of DBT acquisition, a discussion of DBT reconstruction methods, an overview of dosimetry for DBT systems, and summary of the underlying image theory of DBT thereby relating image quality and dose. Learning Objectives: To understand the fundamental principles behind tomosynthesis image acquisition. To understand the fundamentals of tomosynthesis image reconstruction. To learn the determinants of image quality and dose in DBT, including measurement techniques. To learn the image theory underlying tomosynthesis, and the relationship between dose and image quality. ADM is a consultant to, and holds stock in, Real Time Tomography, LLC. ADM receives research support from Hologic Inc., Analogic Inc., and Barco NV.; ADM is a member of the Scientific Advisory Board for Gamma Medica Inc.; A. Maidment, Research Support, Hologic, Inc.; Research Support, Barco, Inc.; Scientific Advisory Board, Gamma Medica, Inc.; Scientific Advisory Board, Real-Time Tomography, LLC.; Shareholder, Real-Time Tomography, LLC; J. Mainprize, Our lab has a research agreement with GE Healthcare on various topics in digital mammography and digital tomosynthesis; W. Zhao, Research grant from Siemens Health Care.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

MO-DE-209-01: Primer On Tomosynthesis

Digital Breast Tomosynthesis (DBT) is rapidly replacing mammography as the standard of care in breast cancer screening and diagnosis. DBT is a form of computed tomography, in which a limited set of projection images are acquired over a small angular range and reconstructed into tomographic data. The angular range varies from 15° to 50° and the number of projections varies between 9 and 25 projections, as determined by the equipment manufacturer. It is equally valid to treat DBT as the digital analog of classical tomography – that is, linear tomography. In fact, the name “tomosynthesis” stands for “synthetic tomography.” DBT shares many common features with classical tomography, including the radiographic appearance, dose, and image quality considerations. As such, both the science and practical physics of DBT systems is a hybrid between computed tomography and classical tomographic methods. In this lecture, we will explore the continuum from radiography to computed tomography to illustrate the characteristics of DBT. This lecture will consist of four presentations that will provide a complete overview of DBT, including a review of the fundamentals of DBT acquisition, a discussion of DBT reconstruction methods, an overview of dosimetry for DBT systems, and summary of the underlying image theory of DBT thereby relating image quality and dose. Learning Objectives: To understand the fundamental principles behind tomosynthesis image acquisition. To understand the fundamentals of tomosynthesis image reconstruction. To learn the determinants of image quality and dose in DBT, including measurement techniques. To learn the image theory underlying tomosynthesis, and the relationship between dose and image quality. ADM is a consultant to, and holds stock in, Real Time Tomography, LLC. ADM receives research support from Hologic Inc., Analogic Inc., and Barco NV.; ADM is a member of the Scientific Advisory Board for Gamma Medica Inc.; A. Maidment, Research Support, Hologic, Inc.; Research Support, Barco, Inc.; Scientific Advisory Board, Gamma Medica, Inc.; Scientific Advisory Board, Real-Time Tomography, LLC.; Shareholder, Real-Time Tomography, LLC; J. Mainprize, Our lab has a research agreement with GE Healthcare on various topics in digital mammography and digital tomosynthesis; W. Zhao, Research grant from Siemens Health Care.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

MO-DE-209-02: Tomosynthesis Reconstruction Methods

Digital Breast Tomosynthesis (DBT) is rapidly replacing mammography as the standard of care in breast cancer screening and diagnosis. DBT is a form of computed tomography, in which a limited set of projection images are acquired over a small angular range and reconstructed into tomographic data. The angular range varies from 15° to 50° and the number of projections varies between 9 and 25 projections, as determined by the equipment manufacturer. It is equally valid to treat DBT as the digital analog of classical tomography – that is, linear tomography. In fact, the name “tomosynthesis” stands for “synthetic tomography.” DBT shares many common features with classical tomography, including the radiographic appearance, dose, and image quality considerations. As such, both the science and practical physics of DBT systems is a hybrid between computed tomography and classical tomographic methods. In this lecture, we will explore the continuum from radiography to computed tomography to illustrate the characteristics of DBT. This lecture will consist of four presentations that will provide a complete overview of DBT, including a review of the fundamentals of DBT acquisition, a discussion of DBT reconstruction methods, an overview of dosimetry for DBT systems, and summary of the underlying image theory of DBT thereby relating image quality and dose. Learning Objectives: To understand the fundamental principles behind tomosynthesis image acquisition. To understand the fundamentals of tomosynthesis image reconstruction. To learn the determinants of image quality and dose in DBT, including measurement techniques. To learn the image theory underlying tomosynthesis, and the relationship between dose and image quality. ADM is a consultant to, and holds stock in, Real Time Tomography, LLC. ADM receives research support from Hologic Inc., Analogic Inc., and Barco NV.; ADM is a member of the Scientific Advisory Board for Gamma Medica Inc.; A. Maidment, Research Support, Hologic, Inc.; Research Support, Barco, Inc.; Scientific Advisory Board, Gamma Medica, Inc.; Scientific Advisory Board, Real-Time Tomography, LLC.; Shareholder, Real-Time Tomography, LLC; J. Mainprize, Our lab has a research agreement with GE Healthcare on various topics in digital mammography and digital tomosynthesis; W. Zhao, Research grant from Siemens Health Care.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

MO-DE-209-03: Assessing Image Quality

Digital Breast Tomosynthesis (DBT) is rapidly replacing mammography as the standard of care in breast cancer screening and diagnosis. DBT is a form of computed tomography, in which a limited set of projection images are acquired over a small angular range and reconstructed into tomographic data. The angular range varies from 15° to 50° and the number of projections varies between 9 and 25 projections, as determined by the equipment manufacturer. It is equally valid to treat DBT as the digital analog of classical tomography – that is, linear tomography. In fact, the name “tomosynthesis” stands for “synthetic tomography.” DBT shares many common features with classical tomography, including the radiographic appearance, dose, and image quality considerations. As such, both the science and practical physics of DBT systems is a hybrid between computed tomography and classical tomographic methods. In this lecture, we will explore the continuum from radiography to computed tomography to illustrate the characteristics of DBT. This lecture will consist of four presentations that will provide a complete overview of DBT, including a review of the fundamentals of DBT acquisition, a discussion of DBT reconstruction methods, an overview of dosimetry for DBT systems, and summary of the underlying image theory of DBT thereby relating image quality and dose. Learning Objectives: To understand the fundamental principles behind tomosynthesis image acquisition. To understand the fundamentals of tomosynthesis image reconstruction. To learn the determinants of image quality and dose in DBT, including measurement techniques. To learn the image theory underlying tomosynthesis, and the relationship between dose and image quality. ADM is a consultant to, and holds stock in, Real Time Tomography, LLC. ADM receives research support from Hologic Inc., Analogic Inc., and Barco NV.; ADM is a member of the Scientific Advisory Board for Gamma Medica Inc.; A. Maidment, Research Support, Hologic, Inc.; Research Support, Barco, Inc.; Scientific Advisory Board, Gamma Medica, Inc.; Scientific Advisory Board, Real-Time Tomography, LLC.; Shareholder, Real-Time Tomography, LLC; J. Mainprize, Our lab has a research agreement with GE Healthcare on various topics in digital mammography and digital tomosynthesis; W. Zhao, Research grant from Siemens Health Care.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

MO-DE-209-04: Radiation Dosimetry in Breast Tomosynthesis

Digital Breast Tomosynthesis (DBT) is rapidly replacing mammography as the standard of care in breast cancer screening and diagnosis. DBT is a form of computed tomography, in which a limited set of projection images are acquired over a small angular range and reconstructed into tomographic data. The angular range varies from 15° to 50° and the number of projections varies between 9 and 25 projections, as determined by the equipment manufacturer. It is equally valid to treat DBT as the digital analog of classical tomography – that is, linear tomography. In fact, the name “tomosynthesis” stands for “synthetic tomography.” DBT shares many common features with classical tomography, including the radiographic appearance, dose, and image quality considerations. As such, both the science and practical physics of DBT systems is a hybrid between computed tomography and classical tomographic methods. In this lecture, we will explore the continuum from radiography to computed tomography to illustrate the characteristics of DBT. This lecture will consist of four presentations that will provide a complete overview of DBT, including a review of the fundamentals of DBT acquisition, a discussion of DBT reconstruction methods, an overview of dosimetry for DBT systems, and summary of the underlying image theory of DBT thereby relating image quality and dose. Learning Objectives: To understand the fundamental principles behind tomosynthesis image acquisition. To understand the fundamentals of tomosynthesis image reconstruction. To learn the determinants of image quality and dose in DBT, including measurement techniques. To learn the image theory underlying tomosynthesis, and the relationship between dose and image quality. ADM is a consultant to, and holds stock in, Real Time Tomography, LLC. ADM receives research support from Hologic Inc., Analogic Inc., and Barco NV.; ADM is a member of the Scientific Advisory Board for Gamma Medica Inc.; A. Maidment, Research Support, Hologic, Inc.; Research Support, Barco, Inc.; Scientific Advisory Board, Gamma Medica, Inc.; Scientific Advisory Board, Real-Time Tomography, LLC.; Shareholder, Real-Time Tomography, LLC; J. Mainprize, Our lab has a research agreement with GE Healthcare on various topics in digital mammography and digital tomosynthesis; W. Zhao, Research grant from Siemens Health Care.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1994

Finding accurate frontiers: A knowledge-intensive approach to relational learning

An approach to analytic learning is described that searches for accurate entailments of a Horn Clause domain theory. A hill-climbing search, guided by an information based evaluation function, is performed by applying a set of operators that derive frontiers from domain theories. The analytic learning system is one component of a multi-strategy relational learning system. We compare the accuracy of concepts learned with this analytic strategy to concepts learned with an analytic strategy that operationalizes the domain theory.

Pazzani, Michael↗

DOE OSTI2025

Efficient sampling of free energy landscapes with functions in Sobolev spaces

Molecular simulations of biological and physical phenomena generally involve sampling complicated, rough energy landscapes characterized by multiple local minima. In this work, we introduce a new family of methods for advanced sampling that draw inspiration from functional representations used in machine learning and approximation theory. As shown here, such representations are particularly well suited for learning free energies using artificial neural networks. As a system evolves through phase space, the proposed methods gradually build a model for the free energy as a function of one or more collective variables, from both the frequency of visits to distinct states and generalized force estimates corresponding to such states. Implementation of the methods is relatively simple and, more importantly, for the representative examples considered in this work, they provide computational efficiency gains of up to several orders of magnitude over other widely used simulation techniques.

Approximation theory↗

DOE OSTI2022

Atikokan Digital Twin: Machine learning in a biomass energy system

The Atikokan Generating Station, operated by Ontario Power Generation, has a 200 MW, biomass-fired tower boiler that operates on a dispatch schedule with a five-minute cycle. The boiler is generally operated in the range of 40–100 MW using two of five burner levels. In order to optimize boiler performance, we propose the implementation of a unique digital twin. Our digital twin abstraction couples Bayesian inference from science-based models and from observations (machine learning) with decision theory to predict operating-variable set points that optimize the physical asset (the boiler) in the presence of uncertainty (artificial intelligence). We focus this paper on the continuous Bayesian machine learning part of the Atikokan Digital Twin; we discuss decision theory in a companion paper. We identify and learn about 12 operational, model, and measured-output parameters and their uncertainties from high-fidelity, science-based simulations of the Atikokan boiler and from the observed measurements at the power plant. Since the goal of the Atikokan Digital Twin is to implement it online in real time, we require fast function evaluations for the quantities of interest extracted from the simulations in the Bayesian analysis. We use Gaussian process regression/interpolation to create accurate, robust surrogate models. We define the Bayesian priors and likelihood function and solve for the posterior distributions of the 12 parameters. Here we then propagate these distributions (i.e., parameters with uncertainty) into the predicted distributions of 790 quantities of interest to learn about the relative importance of various sources of error including experimental, model, and operating-parameter errors.

09 BIOMASS FUELS↗

DOE OSTI2021

Machine learning and algebraic approaches towards complete matter spectra in 4d F-theory

Motivated by engineering vector-like (Higgs) pairs in the spectrum of 4d F-theory compactifications, we combine machine learning and algebraic geometry techniques to analyze line bundle cohomologies on families of holomorphic curves. To quantify jumps of these cohomologies, we first generate 1.8 million pairs of line bundles and curves embedded in dP 3 , for which we compute the cohomologies. A white-box machine learning approach trained on this data provides intuition for jumps due to curve splittings, which we use to construct additional vector-like Higgs-pairs in an F-Theory toy model. We also find that, in order to explain quantitatively the full dataset, further tools from algebraic geometry, in particular Brill-Noether theory, are required. Using these ingredients, we introduce a diagrammatic way to express cohomology jumps across the parameter space of each family of matter curves, which reflects a stratification of the F-theory complex structure moduli space in terms of the vector-like spectrum. Furthermore, these insights provide an algorithmically efficient way to estimate the possible cohomology dimensions across the entire parameter space.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Molecular dynamics simulation of Fe-Si alloys using a neural network machine learning potential

Interatomic potential development using machine learning (ML) approaches has attracted a lot of attention in recent years because these potentials can effectively describe the structural and dynamical properties of complex materials at the atomistic level. Here, in this work, we present the development of a neural network (NN) deep ML interatomic potential for Fe-Si alloys, and we demonstrate the effectiveness of the NN-ML potential in predicting the structures and energies of liquid and crystalline phases of Fe-Si alloys in comparison with the results from ab initio molecular dynamics simulations or experimental data. The developed NN-ML potential is also used to perform molecular dynamics simulations to study the structures of Fe-Si alloys with various compositions under rapid solidification conditions. The short-ranged orders in the rapidly solidified Fe-Si alloys are also analyzed by a cluster alignment method.

36 MATERIALS SCIENCE↗

DOE OSTI2020

A Generalized Theory of Information to Improve Algorithmic Learning and Predictions.

Abstract not provided.

Duersch, Jed Alma↗

DOE OSTI2019

Accelerating materials science with high-throughput computations and machine learning

With unprecedented amounts of materials data generated from experiments as well as high-throughput density functional theory calculations, machine learning techniques has the potential to greatly accelerate materials discovery and design. In this report we review our efforts in the Materials Virtual Lab to integrate software automation, data generation and curation and machine learning to (i) design and optimize technological materials for energy storage, energy efficiency and high-temperature alloys; (ii) develop scalable quantum-accurate models, and (iii) enhance the speed and accuracy in interpreting characterization spectra.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Geometry and Strings 2023

The proposal details plans for an upcoming meeting as part of the annual Geometry and Strings conference series. This series was formerly known as the ``F-theory'' conference series and has since broadened to include more general approaches to high energy physics centered on geometry, quantum field theory and string theory. The University of Pennsylvania has agreed to host the 2023 installment of the conference, which will take place on the UPenn campus in March 2023. The main thrust of the activities will center on several interconnected areas within the subject, including: The Swampland Program in quantum gravity and its geometric manifestations. The Geometric Engineering Program in string theory and its application to numerous question in quantum field theory. The Generalized Symmetries Program in quantum field theory and string theory. The Machine Learning Program aimed at understanding the large number of vacua present in string theory. The conference will adhere to a code of conduct aimed at making the event accessible to all participants. Additionally, particular attention will be paid to having a balanced mix of junior, mid-level and senior speakers from diverse backgrounds.

Lust, Dieter↗

DOE OSTI2022

Machine learning of superconducting critical temperature from Eliashberg theory

Abstract The Eliashberg theory of superconductivity accounts for the fundamental physics of conventional superconductors, including the retardation of the interaction and the Coulomb pseudopotential, to predict the critical temperature T c . McMillan, Allen, and Dynes derived approximate closed-form expressions for the critical temperature within this theory, which depends on the electron–phonon spectral function α 2 F ( ω ). Here we show that modern machine-learning techniques can substantially improve these formulae, accounting for more general shapes of the α 2 F function. Using symbolic regression and the SISSO framework, together with a database of artificially generated α 2 F functions and numerical solutions of the Eliashberg equations, we derive a formula for T c that performs as well as Allen–Dynes for low- T c superconductors and substantially better for higher- T c ones. This corrects the systematic underestimation of T c while reproducing the physical constraints originally outlined by Allen and Dynes. This equation should replace the Allen–Dynes formula for the prediction of higher-temperature superconductors.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Machine Learning Predictions of Transition Probabilities in Atomic Spectra

Forward modeling of optical spectra with absolute radiometric intensities requires knowledge of the individual transition probabilities for every transition in the spectrum. In many cases, these transition probabilities, or Einstein A-coefficients, quickly become practically impossible to obtain through either theoretical or experimental methods. Complicated electronic orbitals with higher order effects will reduce the accuracy of theoretical models. Experimental measurements can be prohibitively expensive and are rarely comprehensive due to physical constraints and sheer volume of required measurements. Due to these limitations, spectral predictions for many element transitions are not attainable. In this work, we investigate the efficacy of using machine learning models, specifically fully connected neural networks (FCNN), to predict Einstein A-coefficients using data from the NIST Atomic Spectra Database. For simple elements where closed form quantum calculations are possible, the data-driven modeling workflow performs well but can still have lower precision than theoretical calculations. For more complicated nuclei, deep learning emerged more comparable to theoretical predictions, such as Hartree–Fock. Unlike experiment or theory, the deep learning approach scales favorably with the number of transitions in a spectrum, especially if the transition probabilities are distributed across a wide range of values. It is also capable of being trained on both theoretical and experimental values simultaneously. In addition, the model performance improves when training on multiple elements prior to testing. The scalability of the machine learning approach makes it a potentially promising technique for estimating transition probabilities in previously inaccessible regions of the spectral and thermal domains on a significantly reduced timeline.

74 ATOMIC AND MOLECULAR PHYSICS↗