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DOE OSTI2023

Complete quantification of parametric uncertainties in ( d , p ) transfer reactions

Deuteron-induced transfer reactions are a popular probe in nuclear structure and nuclear astro physics studies. The interpretation of these transfer measurements relies on reaction theory that takes as input effective interactions between the nucleons and the target nucleus. Previous work quantified the uncertainty associated with the optical potentials between the nucleons and the target. In this study, we extend that work by also including the parameters of the mean field associated with the overlap function of the final bound state, thus obtaining the full parametric uncertainty on transfer observables. We use Bayesian Markov Chain Monte Carlo simulations to obtain parameter posterior distributions. We use elastic-scattering cross sections to constrain the optical potential parameters and use the asymptotic normalization coefficient of the final state to constrain the bound state interaction. We then propagate these posteriors to the transfer angular distributions and obtain confidence intervals for this observable. We study (d,p) reactions on 14 C, 16 O, and 48 Ca at energies in the range $E$ $d$ = 7 - 24 MeV. Our results show a strong reduction in uncertainty by using the asymptotic normalization coefficient as a constraint, particularly for those reactions most sensitive to ambiguities in the mean field. For those reactions, the importance of constraining the bound state interaction is equal to that of constraining the optical potentials. Furthermore, the case of 14 C is an outlier because the cross section is less sensitive to the nuclear interior. When minimal constraints are used on the parameters of the nucleon-target interaction, the 1σ uncertainties on the differential cross sections are large (~ 500-100%). However, if elastic-scattering data and the asymptotic normalization coefficient are used in the analysis, with an error of 10% (5%), this uncertainty reduces to ~ 30% (~ 15%).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2017

Update on Bayesian Blocks: Segmented Models for Sequential Data

The Bayesian Block algorithm, in wide use in astronomy and other areas, has been improved in several ways. The model for block shape has been generalized to include other than constant signal rate - e.g., linear, exponential, or other parametric models. In addition the computational efficiency has been improved, so that instead of O(N**2) the basic algorithm is O(N) in most cases. Other improvements in the theory and application of segmented representations will be described.

Scargle, Jeff↗

NASA NTRS2016

Faint-Source-Star Planetary Microlensing: The Discovery of the Cold Gas-Giant Planet OGLE-2014-BLG-0676Lb

We report the discovery of a planet OGLE-2014-BLG-0676Lb via gravitational microlensing. Observations for the lensing event were made by the following groups: Microlensing Observations in Astrophysics; Optical Gravitational Lensing Experiment; Wise Observatory; RoboNETLas Cumbres Observatory Global Telescope; Microlensing Network for the Detection of Small Terrestrial Exoplanets; and -FUN. All analyses of the light-curve data favoura lens system comprising a planetary mass orbiting a host star. The most-favoured binary lens model has a mass ratio between the two lens masses of (4.78 +/- 0.13) 10(exp -3). Subject to some important assumptions, a Bayesian probability density analysis suggests the lens system comprises a 3.09(+1.02/-1.12) MJ planet orbiting a 0.62(+0.20/-0.22) solar mass host star at a deprojected orbital separation of 4.40(+2.16/-1.46) au. The distance to the lens system is 2.22(+0.96/-0.83) kpc. Planet OGLE-2014-BLG-0676Lb provides additional data to the growing number of cool planets discover redusing gravitational microlensing against which planetary formation theories may be tested. Most of the light in the baseline of this event is expected to come from the lens and thus high-resolution imaging observations could confirm our planetary model interpretation.

OGLE-2014-BLG-0676Lb↗

NASA NTRS1995

Inductive Approaches to Improving Diagnosis and Design for Diagnosability

The first research area under this grant addresses the problem of classifying time series according to their morphological features in the time domain. A supervised learning system called CALCHAS, which induces a classification procedure for signatures from preclassified examples, was developed. For each of several signature classes, the system infers a model that captures the class's morphological features using Bayesian model induction and the minimum message length approach to assign priors. After induction, a time series (signature) is classified in one of the classes when there is enough evidence to support that decision. Time series with sufficiently novel features, belonging to classes not present in the training set, are recognized as such. A second area of research assumes two sources of information about a system: a model or domain theory that encodes aspects of the system under study and data from actual system operations over time. A model, when it exists, represents strong prior expectations about how a system will perform. Our work with a diagnostic model of the RCS (Reaction Control System) of the Space Shuttle motivated the development of SIG, a system which combines information from a model (or domain theory) and data. As it tracks RCS behavior, the model computes quantitative and qualitative values. Induction is then performed over the data represented by both the 'raw' features and the model-computed high-level features. Finally, work on clustering for operating mode discovery motivated some important extensions to the clustering strategy we had used. One modification appends an iterative optimization technique onto the clustering system; this optimization strategy appears to be novel in the clustering literature. A second modification improves the noise tolerance of the clustering system. In particular, we adapt resampling-based pruning strategies used by supervised learning systems to the task of simplifying hierarchical clusterings, thus making post-clustering analysis easier.

Fisher, Douglas H.↗

NASA NTRS2007

The Business Case for Automated Software Engineering

Adoption of advanced automated SE (ASE) tools would be more favored if a business case could be made that these tools are more valuable than alternate methods. In theory, software prediction models can be used to make that case. In practice, this is complicated by the 'local tuning' problem. Normally. predictors for software effort and defects and threat use local data to tune their predictions. Such local tuning data is often unavailable. This paper shows that assessing the relative merits of different SE methods need not require precise local tunings. STAR 1 is a simulated annealer plus a Bayesian post-processor that explores the space of possible local tunings within software prediction models. STAR 1 ranks project decisions by their effects on effort and defects and threats. In experiments with NASA systems. STARI found one project where ASE were essential for minimizing effort/ defect/ threats; and another project were ASE tools were merely optional.

model evaluation↗

DOE OSTI2021

Progress in Constraining Nuclear Symmetry Energy Using Neutron Star Observables Since GW170817

The density dependence of nuclear symmetry energy is among the most uncertain parts of the Equation of State (EOS) of dense neutron-rich nuclear matter. It is currently poorly known especially at suprasaturation densities partially because of our poor knowledge about isovector nuclear interactions at short distances. Because of its broad impacts on many interesting issues, pinning down the density dependence of nuclear symmetry energy has been a longstanding and shared goal of both astrophysics and nuclear physics. New observational data of neutron stars including their masses, radii, and tidal deformations since GW170817 have helped improve our knowledge about nuclear symmetry energy, especially at high densities. Based on various model analyses of these new data by many people in the nuclear astrophysics community, while our brief review might be incomplete and biased unintentionally, we learned in particular the following: (1) The slope parameter L of nuclear symmetry energy at saturation density ρ0 of nuclear matter from 24 new analyses of neutron star observables was about L≈57.7±19 MeV at a 68% confidence level, consistent with its fiducial value from surveys of over 50 earlier analyses of both terrestrial and astrophysical data within error bars. (2) The curvature Ksym of nuclear symmetry energy at ρ0 from 16 new analyses of neutron star observables was about Ksym≈−107±88 MeV at a 68% confidence level, in very good agreement with the systematics of earlier analyses. (3) The magnitude of nuclear symmetry energy at 2ρ0, i.e., Esym(2ρ0)≈51±13 MeV at a 68% confidence level, was extracted from nine new analyses of neutron star observables, consistent with the results from earlier analyses of heavy-ion reactions and the latest predictions of the state-of-the-art nuclear many-body theories. (4) While the available data from canonical neutron stars did not provide tight constraints on nuclear symmetry energy at densities above about 2ρ0, the lower radius boundary R2.01=12.2 km from NICER’s very recent observation of PSR J0740+6620 of mass 2.08±0.07M⊙ and radius R=12.2–16.3 km at a 68% confidence level set a tight lower limit for nuclear symmetry energy at densities above 2ρ0. (5) Bayesian inferences of nuclear symmetry energy using models encapsulating a first-order hadron–quark phase transition from observables of canonical neutron stars indicated that the phase transition shifted appreciably both L and Ksym to higher values, but with larger uncertainties compared to analyses assuming no such phase transition. (6) The high-density behavior of nuclear symmetry energy significantly affected the minimum frequency necessary to rotationally support GW190814’s secondary component of mass (2.50–2.67) M⊙ as the fastest and most massive pulsar discovered so far. Overall, thanks to the hard work of many people in the astrophysics and nuclear physics community, new data of neutron star observations since the discovery of GW170817 have significantly enriched our knowledge about the symmetry energy of dense neutron-rich nuclear matter.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Calibration and validation of the foundation for a multiphase strength model for tin

In this work, the Common Model of Multi-phase Strength and Equation of State (CMMP) model was applied to tin. Specifically, calibrations of the strength-specific elements of the CMMP foundation were developed with a combination of experiments and theory, and then the model was validated experimentally. The first element of the foundation is a multi-phase analytic treatment of the melt temperature and the shear modulus for the solid phases. These models were parameterized for each phase based on ab initio calculations using the software VASP (Vienna Ab initio Simulations Package) based on density functional theory. The shear modulus model for the ambient phase was validated with ultrasonic sound speed measurements as a function of pressure and temperature. The second element of the foundation is a viscoplastic strength model for the phase, upon which strength for inaccessible higher-pressure phases can be scaled as necessary. The stress–strain response of tin was measured at strain rates of 10 -3 to 3 x 10 3 s -1 and temperatures ranging from 87 to 373 K. The Preston–Tonks–Wallace (PTW) strength model was fit to that data using Bayesian model calibration. For validation, six forward and two reverse Taylor impact experiments were performed at different velocities to measure large plastic deformation of tin at strain rates up to ⁠10 5 s -1 . The PTW model accurately predicted the deformed shapes of the cylinders, with modest discrepancies attributed to the inability of PTW to capture the effects of twinning and dynamic recrystallization. Some material in the simulations of higher velocity Taylor cylinders reached the melting temperature, thus testing the multiphase model because of the presence of a second phase, the liquid. In simulations using a traditional modeling approach, the abrupt reduction of strength upon melt resulted in poor predictions of the deformed shape and non-physical temperatures. With CMMP, the most deformed material points evolved gradually to a mixed solid–liquid but never a fully liquid state, never fully lost strength, stayed at the melt temperature as the latent heat of fusion was absorbed, and predicted the deformed shape well.

36 MATERIALS SCIENCE↗

DOE OSTI2023

The cosmic DANCe of Perseus

Context. Star-forming regions are excellent benchmarks for testing and validating theories of star formation and stellar evolution. The Perseus star-forming region, being one of the youngest (< 10 Myr), closest (280-320 pc), and most studied in the literature, is a fundamental benchmark. Aims. We aim to study the membership, phase-space structure, mass, and energy (kinetic plus potential) distribution of the Perseus star-forming region using public catalogues (Gaia, APOGEE, 2MASS, and Pan-STARRS). Methods. We used Bayesian methodologies that account for extinction to identify the Perseus physical groups in the phase-space, retrieve their candidate members, derive their properties (age, mass, 3D positions, 3D velocities, and energy), and attempt to reconstruct their origin. Results. We identify 1052 candidate members in seven physical groups (one of them new) with ages between 3 and 10 Myr, dynamical super-virial states, and large fractions of energetically unbounded stars. Their mass distributions are broadly compatible with that of Chabrier for masses ≳0.1 M ⊙ and do not show hints of over-abundance of low-mass stars in NGC 1333 with respect to IC 348. These groups’ ages, spatial structure, and kinematics are compatible with at least three generations of stars. Future work is still needed to clarify if the formation of the youngest was triggered by the oldest. Conclusions. The exquisite Gaia data complemented with public archives and mined with comprehensive Bayesian methodologies allow us to identify 31% more members than previous studies, discover a new physical group (Gorgophone: 7 Myr, 191 members, and 145 M ⊙ ), and confirm that the spatial, kinematic, and energy distributions of these groups support the hierarchical star formation scenario.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Optimization of artificial viscosity in production codes based on Gaussian Regression surrogate models

To accurately model flows with shock waves using staggered-grid Lagrangian hydrodynamics, artificial viscosity has to be introduced to convert kinetic energy into internal energy, thereby increasing the entropy across shocks. Determining the appropriate strength of the artificial viscosity is an art and strongly depends on the particular problem and experience of the researcher. The objective of this study is to pose the problem of finding the appropriate strength of artificial viscosity as an optimization problem and solve this problem using machine learning (ML) tools, specifically using surrogate models based on Gaussian Process regression and Bayesian analysis. We describe the optimization method and discuss various practical details of its implementation. The shock-containing problems for which we apply this method all have been implemented in the LANL code FLAG. First, we apply ML to find optimal values to isolated shock problems of different strengths. Second, we apply ML to optimize viscosity for a 1D propagating detonation problem based on Zel’dovich-von Neumann-Doring (ZND) detonation theory using a reactive burn model. We compare results for default (currently used values in FLAG) and optimized values of artificial viscosity for these problems demonstrating the potential for significant improvement in the accuracy of computations.

42 ENGINEERING↗

DOE OSTI2021

Predicting Metabolic Reaction Networks with Perturbation-Theory Machine Learning (PTML) Models

Background: Checking the connectivity (structure) of complex Metabolic Reaction Networks(MRNs) models proposed for new microorganisms with promising properties is an importantgoal for chemical biology. Objective: In principle, we can perform a hand-on checking (Manual Curation). However, this is achallenging task due to the high number of combinations of pairs of nodes (possible metabolic reactions). Results: The CPTML linear model obtained using the LDA algorithm is able to discriminate nodes(metabolites) with the correct assignation of reactions from incorrect nodes with values of accuracy,specificity, and sensitivity in the range of 85-100% in both training and external validation dataseries. Methods: In this work, we used Combinatorial Perturbation Theory and Machine Learning techniquesto seek a CPTML model for MRNs >40 organisms compiled by Barabasis’ group. First, wequantified the local structure of a very large set of nodes in each MRN using a new class of node indexcalled Markov linear indices fk. Next, we calculated CPT operators for 150000 combinationsof query and reference nodes of MRNs. Last, we used these CPT operators as inputs of differentML algorithms. Conclusion: Meanwhile, PTML models based on Bayesian network, J48-Decision Tree and RandomForest algorithms were identified as the three best non-linear models with accuracy greaterthan 97.5%. The present work opens the door to the study of MRNs of multiple organisms usingPTML models.

Pharmacology & Pharmacy↗

DOE OSTI2025

Surrogate models for linear response

Linear response theory is a well-established method in physics and chemistry for exploring excitations of many-body systems. In particular, the quasiparticle random-phase approximation (QRPA) provides a powerful microscopic framework by building excitations on top of the mean-field vacuum; however, its high computational cost limits model calibration and uncertainty quantification studies. Here, we present two complementary QRPA surrogate models and apply them to study response functions of finite nuclei. One is a reduced-order model that exploits the underlying QRPA structure, while the other utilizes the recently developed parametric matrix model algorithm to construct a map between the system’s Hamiltonian and observables. Our benchmark applications, the calculation of the electric dipole polarizability of 180 Yb and the 𝛽-decay half-life of 80 Ni, show that both emulators can achieve 0.1%–1% accuracy while offering a 6–7 orders of magnitude speedup compared to state-of-the-art QRPA solvers. These results demonstrate that the developed QRPA emulators are well positioned to enable Bayesian calibration and large-scale studies of computationally expensive physics models describing the properties of many-body systems.

Beta decay↗

DOE OSTI2021

Deep Bayesian local crystallography

Abstract The advent of high-resolution electron and scanning probe microscopy imaging has opened the floodgates for acquiring atomically resolved images of bulk materials, 2D materials, and surfaces. This plethora of data contains an immense volume of information on materials structures, structural distortions, and physical functionalities. Harnessing this knowledge regarding local physical phenomena necessitates the development of the mathematical frameworks for extraction of relevant information. However, the analysis of atomically resolved images is often based on the adaptation of concepts from macroscopic physics, notably translational and point group symmetries and symmetry lowering phenomena. Here, we explore the bottom-up definition of structural units and symmetry in atomically resolved data using a Bayesian framework. We demonstrate the need for a Bayesian definition of symmetry using a simple toy model and demonstrate how this definition can be extended to the experimental data using deep learning networks in a Bayesian setting, namely rotationally invariant variational autoencoders.

36 MATERIALS SCIENCE↗

NASA NTRS2002

Hierarchies of Models: Toward Understanding Planetary Nebulae

Stars like our sun (initial masses between 0.8 to 8 solar masses) end their lives as swollen red giants surrounded by cool extended atmospheres. The nuclear reactions in their cores create carbon, nitrogen and oxygen, which are transported by convection to the outer envelope of the stellar atmosphere. As the star finally collapses to become a white dwarf, this envelope is expelled from the star to form a planetary nebula (PN) rich in organic molecules. The physics, dynamics, and chemistry of these nebulae are poorly understood and have implications not only for our understanding of the stellar life cycle but also for organic astrochemistry and the creation of prebiotic molecules in interstellar space. We are working toward generating three-dimensional models of planetary nebulae (PNe), which include the size, orientation, shape, expansion rate and mass distribution of the nebula. Such a reconstruction of a PN is a challenging problem for several reasons. First, the data consist of images obtained over time from the Hubble Space Telescope (HST) and spectra obtained from Kitt Peak National Observatory (KPNO) and Cerro Tololo Inter-American Observatory (CTIO). These images are of course taken from a single viewpoint in space, which amounts to a very challenging tomographic reconstruction. Second, the fact that we have two disparate and orthogonal data types requires that we utilize a method that allows these data to be used together to obtain a solution. To address these first two challenges we employ Bayesian model estimation using a parameterized physical model that incorporates much prior information about the known physics of the PN. In our previous works we have found that the forward problem of the comprehensive model is extremely time consuming. To address this challenge, we explore the use of a set of hierarchical models, which allow us to estimate increasingly more detailed sets of model parameters. These hierarchical models of increasing complexity are akin to scientific theories of increasing sophistication, with each new model/theory being a refinement of a previous one by either incorporating additional prior information or by introducing a new set of parameters to model an entirely new phenomenon. We apply these models to both a simulated and a real ellipsoidal PN to initially estimate the position, angular size, and orientation of the nebula as a two-dimensional object and use these estimates to later examine its three-dimensional properties. The efficiency/accuracy tradeoffs of the techniques are studied to determine the advantages and disadvantages of employing a set of hierarchical models over a single comprehensive model.

Knuth, Kevin H.↗

NASA NTRS2003

Hierarchies of Models: Toward Understanding Planetary Nebulae

Knuth, Kevin H.↗

DOE OSTI2023

Fingerprints of hydrogen bonding in the terahertz dynamics of ethanol and water: An inelastic x-ray scattering study

Here, we used inelastic x-ray scattering methods to measure the terahertz spectrum of density fluctuations of ethanol in both liquid and solid phases. The results of a Bayesian inference-based lineshape analysis with a multiple excitation model and the comparison with a previous similar analysis on water indicate that the different structures induced by hydrogen bonds in ethanol and water have a profound influence on the respective dynamic responses, the latter being characterized by longer living and better resolved high-frequency acoustic excitations. In addition, we compare these findings with those obtained with an alternative approach based on the exponential expansion theory and ensuring sum rules fulfillment, demonstrating that the model’s choice directly impacts the number of spectral modes detected.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Model reduction methods for nuclear emulators

The field of model order reduction (MOR) is growing in importance due to its ability to extract the key insights from complex simulations while discarding computationally burdensome and superfluous information. We provide an overview of MOR methods for the creation of fast & accurate emulators of memory- and compute-intensive nuclear systems, focusing on eigen-emulators and variational emulators. As an example, we describe how 'eigenvector continuation' is a special case of a much more general and well-studied MOR formalism for parameterized systems. We continue with an introduction to the Ritz and Galerkin projection methods that underpin many such emulators, while pointing to the relevant MOR theory and its successful applications along the way. Here, we believe that this guide will open the door to broader applications in nuclear physics and facilitate communication with practitioners in other fields.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Relativistic Hartree–Fock chiral Lagrangians with confinement, nucleon finite size and short-range effects

A relativistic Hartree–Fock Lagrangian including a chiral potential and nucleon polarisation is investigated in hopes of providing a better description of dense nuclear matter. Here, we fully consider the contribution of the exchange Fock term to the energy and the self-energies, and in addition we investigate the nucleon’s compositeness and finite size effects (confinement and form factors) and short range correlations modeled by a Jastrow ansatz. These effects are added step by step, such that their impact on the dense matter properties can be analysed in details. The parameters of the model are adjusted to reproduce fundamental properties related to the QCD theory at low energy, such as the chiral symmetry breaking, nucleon’s quark substructure and Lattice-QCD predictions, as well as two empirical properties at saturation: the binding energy and the density. All other empirical parameters, e.g., symmetry energy and its slope, incompressibility modulus, effective mass, as well as spin–isospin Landau–Midgal parameter are predictions of the models and can be used to evaluate the gain of the different approximation schemes in describing nuclear properties. Bayesian statistics is employed in order to propagate parameter uncertainties into predictions for the nuclear matter properties. We show that the splitting of the effective Landau mass is largely influenced by the value of the ρ T coupling, and we show that the fit to the symmetry energy, which induces an increase of the coupling constant g ρ by about 20–25% compared to the case where it is fixed by the quark model, provides a very good EoS compatible with the present nuclear physics knowledge.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

A machine learning approach for determining temperature-dependent bandgap of metal oxides utilizing Allen–Heine–Cardona theory and O’Donnell model parameterization

To evaluate the high temperature sensing properties of metal oxide and perovskite materials suitable for use in combustion environments, it is necessary to understand the temperature dependence of their bandgaps. Although such temperature-driven changes can be calculated via the Allen–Heine–Cardona (AHC) theory, which assesses electron–phonon coupling for the bandgap correction at given temperatures, this approach is computationally demanding. Another approach to predict bandgap temperature-dependence is the O’Donnell model, which uses analytical expressions with multiple fitting parameters that require bandgap information at 0 K. This work employs data-driven Gaussian process regression (GPR) to predict the parameters employed in the O’Donnell model from a set of physical features. We use a sample of 54 metal oxides for which density functional theory has been performed to calculate the bandgap at 0 K, and the AHC calculations have been carried out to determine the shift in the bandgap at non-zero temperatures. As the AHC calculations are impractical for high-throughput screening of materials, the developed GPR model attempts to alleviate this issue by predicting the O'Donnell parameters purely from physical features. To mitigate the reliability issues arising from the very small size of the dataset, we apply a Bayesian technique to improve the generalizability of the data-driven models as well as quantify the uncertainty associated with the predictions. The method captures well the overall trend of the O’Donnell parameters with respect to a reduced feature set obtained by transforming the available physical features. Quantifying the associated uncertainty helps us understand the reliability of the predictions of the O’Donnell parameters and, therefore, the bandgap as a function of temperature for any novel material.

36 MATERIALS SCIENCE↗