A machine learning surrogate for density functional theory based on the local density of state.
Abstract not provided.
Modine, Normand↗
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Leveraging Approximation Theory for Efficient Scientific Machine Learning
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Actor, Jonas [Sandia National Laboratories (SNL-NM↗
The effects of cognitive and behavioral control on post-stress performance
A study was designed to investigate the effects of behavioral and cognitive control on post-stress performance. Half of the subjects exposed to loud unpredictable noise bursts were given 'behavioral' control (a button which would terminate the noise), while the other half had no behavioral control. In addition, subjects were provided with one of three levels of feedback (success, failure, or no feedback) regarding their performance during the noise. It was expected that information about performance would provide subjects with an increased sense of 'cognitive' control which would affect their appraisal of stressful events and their later performance. The results indicated that subjects given feedback performed better on subsequent tasks than those given no feedback. Perceived behavioral control had little effect on performance. The causal attributions made by subjects were used to interpret these effects. These findings were viewed as supportive of Averill's (1973) notion that various types of control are related to stress in a complex fashion. The data may also support the reformulation by Abramson et al. (1978) of learned helplessness theory.
Foushee, H. C.↗
Comparing a Coevolutionary Genetic Algorithm for Multiobjective Optimization
We present results from a study comparing a recently developed coevolutionary genetic algorithm (CGA) against a set of evolutionary algorithms using a suite of multiobjective optimization benchmarks. The CGA embodies competitive coevolution and employs a simple, straightforward target population representation and fitness calculation based on developmental theory of learning. Because of these properties, setting up the additional population is trivial making implementation no more difficult than using a standard GA. Empirical results using a suite of two-objective test functions indicate that this CGA performs well at finding solutions on convex, nonconvex, discrete, and deceptive Pareto-optimal fronts, while giving respectable results on a nonuniform optimization. On a multimodal Pareto front, the CGA finds a solution that dominates solutions produced by eight other algorithms, yet the CGA has poor coverage across the Pareto front.
Lohn, Jason D.↗
Developments in Physics-Based Modeling and Machine Learning for Environmental Effects in Nuclear Materials [Slides]
This presentation is part of an annual review for the new Advanced Materials and Manufacturing Technologies program under the Office of Nuclear Energy within the Department of Energy. This presentation covers advances in physics-based modeling and machine learning for environmental effects in nuclear materials. It discusses efforts in combining density functional theory with machine learning to predict material properties, studying irradiation defect recombination, and improving MOOSE-based tools for crystal plasticity modeling and the Stochastic Tools Module.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Density functional theory of water with the machine-learned DM21 functional
The delicate interplay between functional-driven and density-driven errors in density functional theory (DFT) has hindered traditional density functional approximations (DFAs) from providing an accurate description of water for over 30 years. Recently, the deep-learned DeepMind 21 (DM21) functional has been shown to overcome the limitations of traditional DFAs as it is free of delocalization error. To determine if DM21 can enable a molecular-level description of the physical properties of aqueous systems within Kohn–Sham DFT, we assess the accuracy of the DM21 functional for neutral, protonated, and deprotonated water clusters. Furthermore, we find that the ability of DM21 to accurately predict the energetics of aqueous clusters varies significantly with cluster size. Additionally, we introduce the many-body MB-DM21 potential derived from DM21 data within the many-body expansion of the energy and use it in simulations of liquid water as a function of temperature at ambient pressure. We find that size-dependent functional-driven errors identified in the analysis of the energetics of small clusters calculated with the DM21 functional result in the MB-DM21 potential systematically overestimating the hydrogen-bond strength and, consequently, predicting a more ice-like local structure of water at room temperature.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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)↗
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↗
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↗
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↗
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↗
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↗
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↗
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↗
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↗
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↗
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↗
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↗