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DOE OSTI2025

EcoBOT: an AI/ML enabled automated phenotyping capability for model plants

Introduction: Advances in automation and AI/ML offer new opportunities for plant science, including design, modeling, and analysis. This study aimed to develop an automated platform for researching small model plants under axenic conditions and integrate it with AI/ML tools. Methods: The EcoBOT platform was developed, which consists of sterile containers (EcoFABs) for growing plants and imaging for monitoring plant growth and health. Brachypodium distachyon was grown on the EcoBOT, and its response to nutrient limitation and copper stress was evaluated. Results: The results showed that Brachypodium distachyon grown in the EcoBOT maintained sterility and responded to nutrient limitation and copper stress. Analysis of over 6,500 root and shoot images revealed varying sensitivity and response rates to copper. Bayesian Optimization was used to improve model accuracies relating copper concentrations to plant biomass via sequential experiments, resulting in a >30% improvement. Discussion: The findings of this study demonstrate the potential of the EcoBOT platform for researching plant responses to environmental factors. Future experiments could focus on relating other chemical stresses and microbial interactions to create generalized models of plant responses.

AI image analysis↗

DOE OSTI2017

Statistical sensitivity on right-handed currents in presence of eV scale sterile neutrinos with KATRIN

The KATRIN experiment aims to determine the absolute neutrino mass by measuring the endpoint region of the tritium β-spectrum. As a large-scale experiment with a sharp energy resolution, high source luminosity and low background it may also be capable of testing certain theories of neutrino interactions beyond the standard model (SM). An example of a non-SM interaction are right-handed currents mediated by right-handed W bosons in the left-right symmetric model (LRSM). In this extension of the SM, an additional SU(2){sub R} symmetry in the high-energy limit is introduced, which naturally includes sterile neutrinos and predicts the seesaw mechanism. In tritium β decay, this leads to an additional term from interference between left- and right-handed interactions, which enhances or suppresses certain regions near the endpoint of the beta spectrum. In this work, the sensitivity of KATRIN to right-handed currents is estimated for the scenario of a light sterile neutrino with a mass of some eV. This analysis has been performed with a Bayesian analysis using Markov Chain Monte Carlo (MCMC). The simulations show that, in principle, KATRIN will be able to set sterile neutrino mass-dependent limits on the interference strength. The sensitivity is significantly increased if the Q value of the β decay can be sufficiently constrained. However, the sensitivity is not high enough to improve current upper limits from right-handed W boson searches at the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Platform Of Optimal Experiment Management

The platform of optimal experiment management, POEM, powered with automated machine learning to accelerate the discovery of optimal solutions, and automatically guide the design of experiments to be evaluated. POEM currently supports 1) random model explorations for experiment design, 2) sparse grid model explorations with Gaussian Polynomial Chaos surrogate model to accelerate experiment design ,3) time-dependent model sensitivity and uncertainty analysis to identify the importance features for experiment design, 4) model calibrations via Bayesian inference to integrate experiments to improve model performance, and 5) Bayesian optimization for optimal experimental design. In addition, POEM aims to simplify the process of experimental design for users, enabling them to analyze the data with minimal human intervention, and improving the technological output from research activities.

Wang, Congjian [Idaho National Laboratory (INL), I↗

DOE OSTI2023

BEYONDPLANCK IV. On end-to-end simulations in CMB analysis — Bayesian versus frequentist statistics

End-to-end simulations play a key role in the analysis of any high-sensitivity cosmic microwave background (CMB) experiment, providing high-fidelity systematic error propagation capabilities that are unmatched by any other means. In this paper, we address an important issue regarding such simulations, namely, how to define the inputs in terms of sky model and instrument parameters. These may either be taken as a constrained realization derived from the data or as a random realization independent from the data. We refer to these as posterior and prior simulations, respectively. We show that the two options lead to significantly different correlation structures, as prior simulations (contrary to posterior simulations) effectively include cosmic variance, but they exclude realization-specific correlations from non-linear degeneracies. Consequently, they quantify fundamentally different types of uncertainties. We argue that as a result, they also have different and complementary scientific uses, even if this dichotomy is not absolute. In particular, posterior simulations are in general more convenient for parameter estimation studies, while prior simulations are generally more convenient for model testing. Before BEYONDPLANCK, most pipelines used a mix of constrained and random inputs and applied the same hybrid simulations for all applications, even though the statistical justification for this is not always evident. BEYONDPLANCK represents the first end-to-end CMB simulation framework that is able to generate both types of simulations and these new capabilities have brought this topic to the forefront. The BEYONDPLANCK posterior simulations and their uses are described extensively in a suite of companion papers. In this work, we consider one important applications of the corresponding prior simulations, namely, code validation. Specifically, we generated a set of one-year LFI 30 GHz prior simulations with known inputs and we used these to validate the core low-level BEYONDPLANCK algorithms dealing with gain estimation, correlated noise estimation, and mapmaking.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Bayesian analysis of the Zn 70 ( d , He 3 ) Cu 69 transfer reaction

Transfer reactions provide information about the single-particle nature of nuclear levels. In particular, the differential cross sections from these measurements are sensitive to the angular momentum of the transferred particle and the spectroscopic factor of the populated level. However, the process of extracting these properties is subject to uncertainties, both from experimental and theoretical sources. By integrating the distorted wave Born approximation into a Bayesian model, we propagate these uncertainties through to the spectroscopic factors and orbital angular momentum values. We use previously reported data of the proton pickup reaction Zn 70 ( d , He 3 ) Cu 69 as an example. By accounting for uncertainties in the experimental data, optical model parameters, and reaction mechanism, we find that the extracted spectroscopic factors for low-lying states of 69 Cu are subject to large, asymmetric uncertainties ranging from 35 to 108%. Additionally, Bayesian model comparison is employed to assign probabilities to each of the allowed angular momentum transfers. This method confirms the assignments for many states, but suggests that the data for a state lying at 3.70 MeV are better characterized by an ℓ =3 transfer, rather than the previously reported ℓ =2 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Accelerating Hamiltonian Monte Carlo for Bayesian inference in neural networks and neural operators

Hamiltonian Monte Carlo (HMC) is a powerful and accurate method to sample from the posterior distribution in Bayesian inference. However, HMC techniques are computationally demanding for Bayesian neural networks due to the high dimensionality of the network’s parameter space and the non-convexity of their posterior distributions. Therefore, various approximation techniques, such as variational inference (VI) or stochastic gradient MCMC, are often employed to infer the posterior distribution of the network parameters. Such approximations introduce inaccuracies in the inferred distributions, resulting in unreliable uncertainty estimates. In this work, we propose a hybrid approach that combines inexpensive VI and accurate HMC methods to efficiently and accurately quantify uncertainties in neural networks and neural operators. The proposed approach leverages an initial VI training on the full network. We examine the influence of individual parameters on the prediction uncertainty, which shows that a large proportion of the parameters do not contribute substantially to uncertainty in the network predictions. This information is then used to significantly reduce the dimension of the parameter space, and HMC is performed only for the subset of network parameters that strongly influence prediction uncertainties. This yields a framework for accelerating the full batch HMC for posterior inference in neural networks. We demonstrate the efficiency and accuracy of the proposed framework on deep neural networks and operator networks, showing that inference can be performed for large networks with tens to hundreds of thousands of parameters. Finally, we show that this method can effectively learn surrogates for complex physical systems by modeling the operator that maps from upstream conditions to wall-pressure data on a cone in hypersonic flow.

Bayesian inference↗

DOE OSTI2024

Co-Active Subspace Methods for the Joint Analysis of Adjacent Computer Models

Active subspace (AS) methods are a valuable tool for understanding the relationship between the inputs and outputs of a Physics simulation. In this article, an elegant generalization of the traditional ASM is developed to assess the co-activity of two computer models. This generalization, which we refer to as a Co-Active Subspace (Co-AS) Method, allows for the joint analysis of two or more computer models allowing for thorough exploration of the alignment (or non-alignment) of the respective gradient spaces. We define co-active directions, co-sensitivity indices, and a scalar “concordance” metric (and complementary “discordance” pseudo-metric) and we demonstrate that these are powerful tools for understanding the behavior of a class of computer models, especially when used to supplement traditional AS analysis. Details for efficient estimation of the Co-AS and an accompanying R package (concordance) are provided. Practical application is demonstrated through analyzing a set of simulated rate stick experiments for PBX 9501, a high explosive, offering insights into complex model dynamics.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

"Sintering" Models and In-Situ Experiments: Data Assimilation for Microstructure Prediction in SLS Additive Manufacturing of Nylon Components

Selective laser sintering methods are workhorses for additively manufacturing polymer-based components. The ease of rapid prototyping also means it is easy to produce illicit components. It is necessary to have a data-calibrated in-situ physical model of the build process in order to predict expected and defective microstructure characteristics that inform component provenance. Toward this end, sintering models are calibrated and characteristics such as component defects are explored. This is accomplished by assimilating multiple data streams, imaging analysis, and computational model predictions in an adaptive Bayesian parameter estimation algorithm. From these data sources, along with a phase-field model, bulk porosity distributions are inferred. Model parameters are constrained to physically-relevant search directions by sensitivity analysis, and then matched to predictions using adaptive sampling. Using this feedback loop, data-constrained estimates of sintering model parameters along with uncertainty bounds are obtained.

3D printing, Additive Manufacturing, polymer, sint↗

DOE OSTI2025

eDNAjoint: An R package for interpreting paired or semi‐paired environmental DNA and traditional survey data in a Bayesian framework

Abstract Environmental DNA (eDNA) sampling is increasingly used in surveys of species distribution as a potentially sensitive and efficient monitoring method. Yet access to modelling tools designed specifically for interpreting this new data type lags behind its ubiquity. While occupancy modelling software has dominated the analytical landscape for eDNA data analysis of single species, this type of model may not always be the most appropriate. The rate of eDNA detection often corresponds to species density, rather than just occupancy, and researchers often have access to observations from non‐genetic sampling methods at the same sites. To provide users access to a modelling framework designed to maximize the use of all available data, we developed an R package, eDNAjoint . The package provides an easy‐to‐use interface for fitting a ‘joint’ model that integrates data from paired or semi‐paired eDNA and traditional surveys in a Bayesian framework. The model can be used to estimate parameters like the probability of a false positive eDNA detection and mean catch rate at a site, and the package allows access to multiple model variations and Bayesian prior customization. Additional functionality can be used for model selection, summarising posteriors and comparing the relative sensitivities of the two survey methods. We demonstrate the use of eDNAjoint by fitting a variation of the model with site‐level covariates that scale the sensitivity of eDNA sampling relative to traditional sampling. The example workflow uses binary eDNA and seine count data for the endangered tidewater goby ( Eucyclogobius newberryi ) from a study by Schmelzle and Kinziger (2016). This use case includes a prior sensitivity analysis and an evaluation of the relationship between detection rates and environmental variables. eDNAjoint has the potential to greatly increase the range of users who will be able to rigorously analyse eDNA and traditional survey data in a Bayesian framework, understand if and how eDNA can improve monitoring practices, and gain confidence in the interpretability of eDNA data.

Keller, Abigail G. [Department of Environment Scie↗

DOE OSTI2012

Effect of Epistemic Uncertainty Modeling Approach on Decision-Making: Example using Equipment Performance Indicator

Quantitative risk assessments are an integral part of risk-informed regulation of current and future nuclear plants in the U.S. The Bayesian approach to uncertainty, in which both stochastic and epistemic uncertainties are represented with precise probability distributions, is the standard approach to modeling uncertainties in such quantitative risk assessments. However, there are long-standing criticisms of the Bayesian approach to epistemic uncertainty from many perspectives, and a number of alternative approaches have been proposed. Among these alternatives, the most promising (and most rapidly developing) would appear to be the concept of imprecise probability. In this paper, we employ a performance indicator example to focus the discussion. We first give a short overview of the traditional Bayesian paradigm and review some its controversial aspects, for example, issues with so-called noninformative prior distributions. We then discuss how the imprecise probability approach treats these issues and compare it with two other approaches: sensitivity analysis and hierarchical Bayes modeling. We conclude with some practical implications for risk-informed decision making.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2023

Quantifying uncertainty in analysis of shockless dynamic compression experiments on platinum. II. Bayesian model calibration

Dynamic shockless compression experiments provide the ability to explore material behavior at extreme pressures but relatively low temperatures. Typically, the data from these types of experiments are interpreted through an analytic method called Lagrangian analysis. Here, in this work, alternative analysis methods are explored using modern statistical methods. Specifically, Bayesian model calibration is applied to a new set of platinum data shocklessly compressed to 570 GPa. Several platinum equation-of-state models are evaluated, including traditional parametric forms as well as a novel non-parametric model concept. The results are compared to those in Paper I obtained by inverse Lagrangian analysis. The comparisons suggest that Bayesian calibration is not only a viable framework for precise quantification of the compression path, but also reveals insights pertaining to trade-offs surrounding model form selection, sensitivities of the relevant experimental uncertainties, and assumptions and limitations within Lagrangian analysis. The non-parametric model method, in particular, is found to give precise unbiased results and is expected to be useful over a wide range of applications. The calibration results in estimates of the platinum principal isentrope over the full range of experimental pressures to a standard error of 1.6%, which extends the results from Paper I while maintaining the high precision required for the platinum pressure standard.

Brown, Justin Lee↗

DOE OSTI2016

On the applicability of surrogate-based Markov chain Monte Carlo-Bayesian inversion to the Community Land Model: Case studies at flux tower sites: SURROGATE-BASED MCMC FOR CLM

The Community Land Model (CLM) has been widely used in climate and Earth system modeling. Accurate estimation of model parameters is needed for reliable model simulations and predictions under current and future conditions, respectively. In our previous work, a subset of hydrological parameters has been identified to have significant impact on surface energy fluxes at selected flux tower sites based on parameter screening and sensitivity analysis, which indicate that the parameters could potentially be estimated from surface flux observations at the towers. To date, such estimates do not exist. In this paper, we assess the feasibility of applying a Bayesian model calibration technique to estimate CLM parameters at selected flux tower sites under various site conditions. The parameters are estimated as a joint probability density function (PDF) that provides estimates of uncertainty of the parameters being inverted, conditional on climatologically-average latent heat fluxes derived from observations. We find that the simulated mean latent heat fluxes from CLM using the calibrated parameters are generally improved at all sites when compared to those obtained with CLM simulations using default parameter sets. Further, our calibration method also results in credibility bounds around the simulated mean fluxes which bracket the measured data. The modes (or maximum a posteriori values) and 95% credibility intervals of the site-specific posterior PDFs are tabulated as suggested parameter values for each site. Analysis of relationships between the posterior PDFs and site conditions suggests that the parameter values are likely correlated with the plant functional type, which needs to be confirmed in future studies by extending the approach to more sites.

Huang, Maoyi↗

DOE OSTI2012

ASTROMETRY AND RADIAL VELOCITIES OF THE PLANET HOST M DWARF GJ 317: NEW TRIGONOMETRIC DISTANCE, METALLICITY, AND UPPER LIMIT TO THE MASS OF GJ 317b

We have obtained precision astrometry of the planet host M dwarf GJ 317 in the framework of the Carnegie Astrometric Planet Search project. The new astrometric measurements give a distance determination of 15.3 pc, 65% further than previous estimates. The resulting absolute magnitudes suggest that it is metal-rich and more massive than previously assumed. This result strengthens the correlation between high metallicity and the presence of gas giants around low-mass stars. At 15.3 pc, the minimal astrometric amplitude for planet candidate GJ 317b is 0.3 mas (edge-on orbit), just below our astrometric sensitivity. However, given the relatively large number of observations and good astrometric precision, a Bayesian Monte Carlo Markov Chain analysis indicates that the mass of planet b has to be smaller than twice the minimum mass with a 99% confidence level, with a most likely value of 2.5 M{sub Jup}. Additional radial velocity (RV) measurements obtained with Keck by the Lick-Carnegie Planet search program confirm the presence of an additional very long period planet candidate, with a period of 20 years or more. Even though such an object will imprint a large astrometric wobble on the star, its curvature is yet not evident in the astrometry. Given high metallicity, and the trend indicating that multiple systems are rich in low-mass companions, this system is likely to host additional low-mass planets in its habitable zone that can be readily detected with state-of-the-art optical and near-infrared RV measurements.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Mads.jl

Mads.jl (Model analysis and decision support in Julia) is a code that streamlines the process of using data and models for analysis and decision support. It is based on another open-source code developed at LANL and written in C/C++ (MADS; http://mads.lanl.gov; LA-CC-11- 035). Mads.jl can work with external models of arbitrary complexity as well as built-in models of flow and transport in porous media. It enables a number of data- and model-based analyses including model calibration, sensitivity analysis, uncertainty quantification, and decision analysis. The code also can use a series of alternative adaptive computational techniques for Bayesian sampling, Monte Carlo, and Bayesian Information-Gap Decision Theory. The code is implemented in the Julia programming language, and has high-performance (parallel) and memory management capabilities. The code uses a series of third party modules developed by others. The code development will also include contributions to the existing third party modules written in Julia; this contributions will be important for the efficient implementation of the algorithm used by Mads.jl. The code also uses a series of LANL developed modules that are developed by Dan O'Malley; these modules will be also a part of the Mads.jl release. Mads.jl will be released under GPL V3 license. The code will be distributed as a Git repo at gitlab.com and github.com. Mads.jl manual and documentation will be posted at madsjulia.lanl.gov.

Vesselinov, Velimir↗

DOE OSTI2016

High contrast imaging with Spitzer: constraining the frequency of giant planets out to 1000 au separations

We report results of a re-analysis of archival Spitzer IRAC direct imaging surveys encompassing a variety of nearby stars. Our sample is generated from the combined observations of 73 young stars (median age, distance, spectral type = 85 Myr, 23.3 pc, G5) and 48 known exoplanet host stars with unconstrained ages (median distance, spectral type = 22.6 pc, G5). While the small size of Spitzer provides a lower resolution than 8 m class AO-assisted ground-based telescopes, which have been used for constraining the frequency of 0.5–13 M {sub J} planets at separations of 10–10{sup 2} au, its exquisite infrared sensitivity provides the ability to place unmatched constraints on the planetary populations at wider separations. Here we apply sophisticated high-contrast techniques to our sample in order to remove the stellar point-spread function and to open up sensitivity to planetary mass companions down to 5″ separations. This enables sensitivity to 0.5–13 M {sub J} planets at physical separations on the order of 10{sup 2}–10{sup 3} au, allowing us to probe a parameter space that has not previously been systematically explored to any similar degree of sensitivity. Based on a color and proper motion analysis, we do not record any planetary detections. Exploiting this enhanced survey sensitivity, employing Monte Carlo simulations with a Bayesian approach, and assuming a mass distribution of dn/dm∝m{sup −1.31}, we constrain (at 95% confidence) a population of 0.5–13 M {sub J} planets at separations of 100–1000 au with an upper frequency limit of 9%.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Mads.jl

Vesselinov, Velimir↗

DOE OSTI2019

Deep Exploration of ϵ Eridani with Keck Ms-band Vortex Coronagraphy and Radial Velocities: Mass and Orbital Parameters of the Giant Exoplanet

We present the most sensitive direct imaging and radial velocity (RV) exploration of ϵ Eridani to date. ϵ Eridani is an adolescent planetary system, reminiscent of the early solar system. It is surrounded by a prominent and complex debris disk that is likely stirred by one or several gas giant exoplanets. The discovery of the RV signature of a giant exoplanet was announced 15 yr ago, but has met with scrutiny due to possible confusion with stellar noise. We confirm the planet with a new compilation and analysis of precise RV data spanning 30 yr, and combine it with upper limits from our direct imaging search, the most sensitive ever performed. The deep images were taken in the Ms band (4.7 μm) with the vortex coronagraph recently installed in W.M. Keck Observatory’s infrared camera NIRC2, which opens a sensitive window for planet searches around nearby adolescent systems. The RV data and direct imaging upper limit maps were combined in an innovative joint Bayesian analysis, providing new constraints on the mass and orbital parameters of the elusive planet. ϵ Eridani b has a mass of 0.78{sub −0.12}{sup +0.38} M {sub Jup} and is orbiting ϵ Eridani at about 3.48 ± 0.02 au with a period of 7.37 ± 0.07 yr. The eccentricity of ϵ Eridani b’s orbit is 0.07{sub −0.05}{sup +0.06}, an order of magnitude smaller than early estimates and consistent with a circular orbit. We discuss our findings from the standpoint of planet–disk interactions and prospects for future detection and characterization with the James Webb Space Telescope.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Elastic Bayesian Model Calibration

Functional data are ubiquitous in scientific modeling. For instance, quantities of interest are modeled as functions of time, space, energy, density, etc. Uncertainty quantification methods for computer models with functional response have resulted in tools for emulation, sensitivity analysis, and calibration that are widely used. However, many of these tools do not perform well when the computer model’s parameters control both the amplitude variation of the functional output and its alignment (or phase variation). This paper introduces a framework for Bayesian model calibration when the model responses are misaligned functional data. The approach generates two types of data out of the misaligned functional responses: (1) aligned functions so that the amplitude variation is isolated and (2) warping functions that isolate the phase variation. These two types of data are created for the computer simulation data (both of which may be emulated) and the experimental data. The calibration approach uses both types so that it seeks to match both the amplitude and phase of the experimental data. The framework is careful to respect constraints that arise, especially when modeling phase variation, and is framed in a way that it can be done with readily available calibration software. In conclusion, we demonstrate the techniques on two simulated data examples and on two dynamic material science problems: a strength model calibration using flyer plate experiments and an equation of state model calibration using experiments performed on the Sandia National Laboratories’ Z-machine.

97 MATHEMATICS AND COMPUTING↗