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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A multifidelity Bayesian optimization method for inertial confinement fusion design

Due to their cost, experiments for inertial confinement fusion (ICF) heavily rely on numerical simulations to guide design. As simulation technology progresses, so too can the fidelity of models used to plan for new experiments. However, these high-fidelity models are by themselves insufficient for optimal experimental design, because their computational cost remains too high to efficiently and effectively explore the numerous parameters required to describe a typical experiment. Therefore, traditionally, ICF design has relied on low-fidelity modeling to initially identify potentially interesting design regions, which are then subsequently explored via selected high-fidelity modeling. In this paper, we demonstrate that this two-step approach can be insufficient: even for simple design problems, a two-step optimization strategy can lead high-fidelity searching toward incorrect regions and consequently waste computational resources on parameter regimes far away from the true optimal solution. We reveal that a primary cause of this behavior in ICF design problems is the presence of low-fidelity optima in different regions of the parameter space far away from high-fidelity optima. To address this issue, we propose an iterative multifidelity Bayesian optimization method based on Gaussian Process Regression that leverages both low- and high-fidelity models simultaneously. We demonstrate, using both two- and eight-dimensional ICF test problems, that our algorithm can effectively utilize both low-fidelity and high-fidelity models to refine the designs. This approach proves to be more efficient than relying solely on high-fidelity modeling for optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Bayesian learning with Gaussian processes for low-dimensional representations of time-dependent nonlinear systems

This work presents a data-driven method for learning low-dimensional time-dependent physics-based surrogate models whose predictions are endowed with uncertainty estimates. We use the operator inference approach to model reduction that poses the problem of learning low-dimensional model terms as a regression of state space data and corresponding time derivatives by minimizing the residual of reduced system equations. Standard operator inference models perform well with accurate training data that are dense in time, but producing stable and accurate models when the state data are noisy and/or sparse in time remains a challenge. Another challenge is the lack of uncertainty estimation for the predictions from the operator inference models. Our approach addresses these challenges by incorporating Gaussian process surrogates into the operator inference framework to (1) probabilistically describe uncertainties in the state predictions and (2) procure analytical time derivative estimates with quantified uncertainties. The formulation leads to a generalized least-squares regression and, ultimately, reduced-order models that are described probabilistically with a closed-form expression for the posterior distribution of the operators. The resulting probabilistic surrogate model propagates uncertainties from the observed state data to reduced-order predictions. Furthermore, we demonstrate the method is effective for constructing low-dimensional models of two nonlinear partial differential equations representing a compressible flow and a nonlinear diffusion–reaction process, as well as for estimating the parameters of a low-dimensional system of nonlinear ordinary differential equations representing compartmental models in epidemiology.

Data-driven model reduction↗
DOE OSTI2024

Bayes_Opt-SWMM: A Gaussian process-based Bayesian optimization tool for real-time flood modeling with SWMM

Real-time flood model plays a pivotal role in averting urban flood damage, particularly when there is minimal lead time for preparatory measures. However, urban flood modeling in real-time often contends with inherent uncertainties arising from input data uncertainty and parameter ambiguities. Here this study introduces a real-time calibration (RTC) tool called Bayes_Opt-SWMM, specifically tailored for real-time urban flood modeling and uncertainty optimization. This tool leverages the Gaussian process-based Bayesian optimization algorithm and interfaces seamlessly with the Stormwater Management Model (SWMM). It integrates real-time model forcing data and flood monitoring collected through sensors and gauges which are strategically placed within critical locations of urban drainage systems. Our approach hinges on the Surrogate Model based Uncertainty Optimization (SMUO) concept, providing an avenue for enhancing real-time flood modeling. Bayes_Opt-SWMM runs the optimization process using a surrogate model called Gaussian Process emulator with two inference methods: (1) the Gaussian Process (GP) model and (2) Markov Chain Monte Carlo (MCMC) algorithm in GP model (GP_MCMC). Furthermore, three acquisition functions, namely Expected Improvement (EI), Maximum Probability of Improvement (MPI), and Lower Confidence Bound (LCB), facilitate optimal parameter fitting within the surrogate models. The efficiency of GP-based surrogate models in learning SWMM model parameters, leads to an improved uncertainty quantification and accelerated real-time flood modeling in urban areas. Overall, Bayes_Opt-SWMM emerges as a cost-effective and valuable tool for real-time flood modeling and monitoring, with significant potential for managing intelligent storm water systems in urban environments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Bayesian Optimized Deep Ensemble for Uncertainty Quantification of Deep Neural Networks: a System Safety Case Study on Sodium Fast Reactor Thermal Stratification Modeling

Deep neural networks (DNNs) are increasingly important to scientific computing and engineering system simulations. Accurate uncertainty quantification (UQ) for DNNs is critical in safety-sensitive engineering domains. Traditional Deep Ensemble (DE) methods, while easy to implement, frequently suffer from poorly calibrated uncertainty estimates and limited predictive accuracy due to reliance on fixed architectures with varied weight initializations. To address these issues, we introduce a workflow that combines Bayesian Optimization (BO) and DE. The workflow is modular, scalable, and integrates parallel BO initialized with Sobol sequences to individually optimize the hyperparameters of each ensemble member. This method enhances ensemble diversity, improves predictive accuracy, and provides reliable uncertainty estimates. We evaluate the proposed BODE approach in a sodium fast reactor thermal stratification modeling case study, where we used a densely connected convolutional neural network to predict turbulent viscosity during the reactor transient with consideration of data noise. We benchmark its performance against several optimization approaches, including baseline deep ensemble, evolutionary algorithm-optimized ensemble, ensemble formed via random search combined with greedy selection, and a BO ensemble using random initialization. Here, our results demonstrate superior performance of the developed BODE approach. In noise-free scenarios, BODE notably reduces incorrect aleatoric uncertainty and significantly enhances predictive accuracy. Under conditions of 5% and 10% Gaussian noise, BODE adaptively quantifies uncertainty proportional to data noise, achieving up to an 80% reduction in root mean square error compared to baseline methods and producing well-calibrated prediction intervals.

Bayesian optimization↗
DOE OSTI2020

Thermodynamics of monoclinic and tetragonal hafnium dioxide (HfO 2 ) at ambient pressure

Accurate and precise thermodynamic models of oxide compounds and their phases are important for calculating the phase stability of oxide materials. We develop and use a coupled quantum mechanical and molecular dynamics approach to create thermodynamic models of hafnia (HfO2) polymorphs from 0 K to 3000 K at ambient pressure. The approach is based on the quasi-harmonic approximation below the Debye temperature and on ab-initio molecular dynamics calculations above the Debye temperature to predict constant pressure heat capacities (C-p). A Bayesian model provides interpolated values between these regimes. As a case study, we develop thermodynamic models of monoclinic and tetragonal HfO2 polymorphs. The predicted heat capacities are in excellent agreement with experiment, and the predicted temperature of the monoclinic to tetragonal phase transition (2173 K) is in good agreement with the experimental value (2078K). These results provide a comprehensive and accurate thermodynamic model of the monoclinic and tetragonal phases of hafnia on a broad range of temperatures and can serve as input to CALPHAD assessment of multi-component hafnia-based phase diagrams.

36 MATERIALS SCIENCE↗
DOE OSTI2015

DISENTANGLING OVERLAPPING ASTRONOMICAL SOURCES USING SPATIAL AND SPECTRAL INFORMATION

We present a powerful new algorithm that combines both spatial information (event locations and the point-spread function) and spectral information (photon energies) to separate photons from overlapping sources. We use Bayesian statistical methods to simultaneously infer the number of overlapping sources, to probabilistically separate the photons among the sources, and to fit the parameters describing the individual sources. Using the Bayesian joint posterior distribution, we are able to coherently quantify the uncertainties associated with all these parameters. The advantages of combining spatial and spectral information are demonstrated through a simulation study. The utility of the approach is then illustrated by analysis of observations of FK Aqr and FL Aqr with the XMM-Newton Observatory and the central region of the Orion Nebula Cluster with the Chandra X-ray Observatory.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Sensitivity Analysis of Particle-In-Cell Modeling Parameters in Settling Bed, Bubbling Fluidized Bed and Circulating Fluidized Bed

The objective of the work presented is to perform a preliminary sensitivity analysis of particle-in-cell (PIC) model parameters when applied to settling bed, bubbling fluidized bed, and circulating fluidized bed simulations. These examples correspond to widely different flow conditions commonly seen in chemical engineering applications. Simulations were performed using the PIC method in the open-source software Multiphase Flow with Interphase eXchanges (MFiX) developed by the National Energy Technology Laboratory (NETL). As part of the non-intrusive uncertainty quantification (UQ) analysis, simulation campaigns were generated using Nodeworks. Sampling locations or settings for PIC model parameters were determined using the Latin Hypercube method. Response surfaces were created using radial basis functions (RBF), and Sobol’ indices were estimated to quantify the influence of model parameters on the quantities of interest (QoI). This study marks a first step towards systematically determining optimal ranges for model parameters used in MFiX-PIC. Based on limited experience, it is expected that these values would depend strongly on flow conditions. Given the complexity of the multiphase flow systems under analysis, a non-intrusive UQ based approach is used to identify the most influential parameters in each case. This prior knowledge will help in proposing an effective design of experiments (DoE) and determine optimal parameters through techniques such as deterministic or Bayesian calibration, which will be pursued in the future.

42 ENGINEERING↗
NASA NTRS2014

A Regional CO2 Observing System Simulation Experiment for the ASCENDS Satellite Mission

Top-down estimates of the spatiotemporal variations in emissions and uptake of CO2 will benefit from the increasing measurement density brought by recent and future additions to the suite of in situ and remote CO2 measurement platforms. In particular, the planned NASA Active Sensing of CO2 Emissions over Nights, Days, and Seasons (ASCENDS) satellite mission will provide greater coverage in cloudy regions, at high latitudes, and at night than passive satellite systems, as well as high precision and accuracy. In a novel approach to quantifying the ability of satellite column measurements to constrain CO2 fluxes, we use a portable library of footprints (surface influence functions) generated by the WRF-STILT Lagrangian transport model in a regional Bayesian synthesis inversion. The regional Lagrangian framework is well suited to make use of ASCENDS observations to constrain fluxes at high resolution, in this case at 1 degree latitude x 1 degree longitude and weekly for North America. We consider random measurement errors only, modeled as a function of mission and instrument design specifications along with realistic atmospheric and surface conditions. We find that the ASCENDS observations could potentially reduce flux uncertainties substantially at biome and finer scales. At the 1 degree x 1 degree, weekly scale, the largest uncertainty reductions, on the order of 50 percent, occur where and when there is good coverage by observations with low measurement errors and the a priori uncertainties are large. Uncertainty reductions are smaller for a 1.57 micron candidate wavelength than for a 2.05 micron wavelength, and are smaller for the higher of the two measurement error levels that we consider (1.0 ppm vs. 0.5 ppm clear-sky error at Railroad Valley, Nevada). Uncertainty reductions at the annual, biome scale range from 40 percent to 75 percent across our four instrument design cases, and from 65 percent to 85 percent for the continent as a whole. Our uncertainty reductions at various scales are substantially smaller than those from a global ASCENDS inversion on a coarser grid, demonstrating how quantitative results can depend on inversion methodology. The a posteriori flux uncertainties we obtain, ranging from 0.01 to 0.06 Pg C yr-1 across the biomes, would meet requirements for improved understanding of long-term carbon sinks suggested by a previous study.

remote sensing↗
NASA NTRSDate not supplied

Setting the Bar for the Replacement of the Probability of Collision Metric

To date, satellite conjunction assessment (CA) risk analysis has largely embraced the probability of collision (Pc) as the omnibus metric to evaluate collision likelihood, and its use in such assessments has mostly been straightforward: at the point at which a conjunction mitigation decision is required, the calculated Pc is compared to a threshold; and if the calculated Pc exceeds that threshold, then a mitigation action is warranted. With only minor variation, this approach is employed by major CA risk assessment centers (e.g., NASA, EUSST, CNES, JAXA) and is advanced as the preferred method in the published CA best practices handbooks. Despite this near unanimity of operational practice, there is a major strain of secondary literature critical of the Pc and willing to propose alternatives. Alfano (2005) pointed out the ability of the Pc to underrepresent the risk in certain situations and counselled a maximum Pc construct. Carpenter (2017, 2019) reiterated this criticism and proposed using instead a confidence interval on the miss distance. Balch et al. (2019) identified what they argued was a defect in the entire Bayesian Pc construct and believed that the use of a more conservative methodology based on covariance ellipsoid overlap was necessary. Delande (2022) introduced the framework of collision “plausibility” to the risk assessment process and sketched out how this might be used operationally. Elkantassi (2022) published a full development of the miss distance confidence interval approach and applied it to several worked examples. While these different approaches to collision risk assessment do differ in their details, they all converge on two central points: first, the Pc’s failure to give an adequate expression of the risk in dilution region situations is a fatal flaw; and second, a conjunction should be presumed risky and in need of mitigation until the evidence of the situation can establish otherwise. These criticisms, if correct, would counsel a number of modifications to current CA operational practice; as such, they force a re-examination of fundamental aspects of the CA problem, including the following: 1. Is the CA risk assessment a probability problem, a statistics problem, or something else? 2. If it is a statistics problem, does it lend itself naturally to a hypothesis test construction? 3. If it can be construed as a hypothesis test, what form should the null hypothesis take, to wit: what constraints exist on the choice of the null hypothesis, what selections are in best alignment with all of the attendant parameters of the problem, and what is implied philosophically by different choices? 4. What are the implications of using the different proposed risk assessment parameters for CA? This question should be answered both in determining how frequently the dilution region situation cited by the critics of the Pc actually appears in an operationally significant manner and the missed detection and false alarm rates of all of the proposed risk assessment metrics, compared both to the Pc and to each other. This paper explores and offers preliminary answers to the above questions, presenting a researched treatment of the philosophical nature of the CA problem and the null hypothesis choice that achieves the greatest consistency with all of the different aspects of operational CA conduct. It then profiles all of the different proposed risk assessment metrics enumerated in the earlier paragraph against an extremely large database of conjunction events at both the 550km and 700km altitudes. The combination of the philosophical exploration of the CA problem and the results of the profiling activity articulates what a risk assessment metric will need to demonstrate, in terms of both innate construction and performance, in order to be a true competitor to the Pc.

conjunction assessment↗
NASA NTRS2013

Monte Carlo Bayesian Inference on a Statistical Model of Sub-gridcolumn Moisture Variability Using High-resolution Cloud Observations : Sensitivity Tests and Results - Part II

Part I presented a Monte Carlo Bayesian method for constraining a complex statistical model of GCM sub-gridcolumn moisture variability using high-resolution MODIS cloud data, thereby permitting large-scale model parameter estimation and cloud data assimilation. This part performs some basic testing of this new approach, verifying that it does indeed significantly reduce mean and standard deviation biases with respect to the assimilated MODIS cloud optical depth, brightness temperature and cloud top pressure, and that it also improves the simulated rotational-Ramman scattering cloud optical centroid pressure (OCP) against independent (non-assimilated) retrievals from the OMI instrument. Of particular interest, the Monte Carlo method does show skill in the especially difficult case where the background state is clear but cloudy observations exist. In traditional linearized data assimilation methods, a subsaturated background cannot produce clouds via any infinitesimal equilibrium perturbation, but the Monte Carlo approach allows finite jumps into regions of non-zero cloud probability. In the example provided, the method is able to restore marine stratocumulus near the Californian coast where the background state has a clear swath. This paper also examines a number of algorithmic and physical sensitivities of the new method and provides guidance for its cost-effective implementation. One obvious difficulty for the method, and other cloud data assimilation methods as well, is the lack of information content in the cloud observables on cloud vertical structure, beyond cloud top pressure and optical thickness, thus necessitating strong dependence on the background vertical moisture structure. It is found that a simple flow-dependent correlation modification due to Riishojgaard (1998) provides some help in this respect, by better honoring inversion structures in the background state.

Monte Carlo Bayesian inference↗
DOE OSTI2022

Learning functional priors and posteriors from data and physics

In this work, we develop a new Bayesian framework based on deep neural networks to be able to extrapolate in space-time using historical data and to quantify uncertainties arising from both noisy and gappy data in physical problems. Specifically, the proposed approach has two stages: (1) prior learning and (2) posterior estimation. At the first stage, we employ the physics-informed Generative Adversarial Networks (PI-GAN) to learn a functional prior either from a prescribed function distribution, e.g., Gaussian process, or from historical data and physics. At the second stage, we employ the Hamiltonian Monte Carlo (HMC) method to estimate the posterior in the latent space of PI-GANs. In addition, we use two different approaches to encode the physics: (1) automatic differentiation, used in the physicsinformed neural networks (PINNs) for scenarios with explicitly known partial differential equations (PDEs), and (2) operator regression using the deep operator network (DeepONet) for PDE-agnostic scenarios. We then test the proposed method for (1) meta-learning for one-dimensional regression, and forward/inverse PDE problems (combined with PINNs); (2) PDE-agnostic physical problems (combined with DeepONet), e.g., fractional diffusion as well as saturated stochastic (100-dimensional) flows in heterogeneous porous media; and (3) spatial-temporal regression problems, i.e., inference of a marine riser displacement field using experimental data from the Norwegian Deepwater Programme (NDP). The results demonstrate that the proposed approach can provide accurate predictions as well as uncertainty quantification given very limited scattered and noisy data, since historical data could be available to provide informative priors. In summary, the proposed method is capable of learning flexible functional priors, e.g., both Gaussian and non-Gaussian process, and can be readily extended to big data problems by enabling mini-batch training using stochastic HMC or normalizing flows since the latent space is generally characterized as low dimensional.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

THE RISE AND FALL OF THE STAR FORMATION HISTORIES OF BLUE GALAXIES AT REDSHIFTS 0.2 < z < 1.4

Popular cosmological scenarios predict that galaxies form hierarchically from the merger of many progenitors, each with their own unique star formation history (SFH). We use a sophisticated approach to constrain the SFHs of 4517 blue (presumably star-forming) galaxies with spectroscopic redshifts in the range 0.2 < z < 1.4 from the All-Wavelength Extended Groth Strip International Survey. This consists in the Bayesian analysis of the observed galaxy spectral energy distributions with a comprehensive library of synthetic spectra assembled using realistic, hierarchical star formation, and chemical enrichment histories from cosmological simulations. We constrain the SFH of each galaxy in our sample by comparing the observed fluxes in the B, R, I, and K{sub s} bands and rest-frame optical emission-line luminosities with those of one million model spectral energy distributions. We explore the dependence of the resulting SFHs on galaxy stellar mass and redshift. We find that the average SFHs of high-mass galaxies rise and fall in a roughly symmetric bell-shaped manner, while those of low-mass galaxies rise progressively in time, consistent with the typically stronger activity of star formation in low-mass compared to high-mass galaxies. For galaxies of all masses, the star formation activity rises more rapidly at high than at low redshift. These findings imply that the standard approximation of exponentially declining SFHs widely used to interpret observed galaxy spectral energy distributions may not be appropriate to constrain the physical parameters of star-forming galaxies at intermediate redshifts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Machine learning enhanced characterization and optimization of photonic cured MAPbI 3 for efficient perovskite solar cells

Photonic curing (PC) can facilitate high-speed perovskite solar cell (PSC) manufacturing because it uses high-intensity light pulses to crystallize perovskite films in milliseconds. However, optimizing PC conditions is challenging due to its many variables, and using power conversion efficiency (PCE) as the optimization metric is both time-consuming and labor-intensive. This work presents a machine learning (ML) approach to optimize PC conditions for fabricating methylammonium lead iodide (MAPbI 3 ) films by quantitatively comparing their ultraviolet-visible (UV-vis) absorbance spectra to thermal annealed (TA) films using four similarity metrics. We perform Bayesian optimization coupled with Gaussian process regression (BO-GP) to minimize the similarity metrics. Refining PC conditions using active learning based on BO-GP models, we achieve a PC MAPbI3 film with an absorbance spectrum closely matching a TA reference film, which is further verified by its crystalline and morphological properties. Thus, we demonstrate that the UV-vis absorption spectrum can accurately proxy film quality. Additionally, we use an AI-based segmentation model for a more efficient grain size analysis. However, when we use the optimized PC condition to fabricate PSCs, we find that interaction between MAPbI 3 and the hole transport layer (HTL) during PC critically degrades the PSC performance. By adding a buffer layer between the HTL and MAPbI 3 , the optimized PC PSCs produce a champion PCE of 11.8%, comparable to the TA reference of 11.7%. Using UV-vis similarity metrics instead of device PCE as the objective in our BO-GP method accelerates the optimization of PC processing conditions for MAPbI 3 films.

14 SOLAR ENERGY↗
DOE OSTI2022

Physics Informed Neural Networks as Computational Physics Emulators

This report is a brief overview and evaluation of Physics Informed Neural Networks (PINNs). Karniadakis and co-workers, e.g., Karniadakis et al. (2021) assert that the PINNs approach integrates seamlessly both data and mathematical physics models, even in partially understood, uncertain and high-dimensional contexts. They further claim that PINNs are effective and efficient for ill-posed and inverse problems, and when combined with domain decomposition, are scalable to large problems and a tool to discover hidden physics. While they demonstrate the capabilities in specific academic instances, their overarching claims about PINNs seem to be an overstatement, at least at the current time. We have briefly considered a few of the limitations of PINNs in this investigation. It is not clear to us if the PINNs approach can ever be competitive with approaches that use specialized algorithms to achieve high-accuracy solutions of governing equations and other techniques that can combine observational data with such solutions. As an example of the latter, consistent with the principles of Bayesian inference, data assimilation, or more generally data-model fusion, is a process that fuses observational data typically with a computational model that respects certain constraints such as conservation laws. For example, improvements in observational network combined with data assimilation have been key in improving weather predictions over the past four decades Kalnay (2003).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

The Projected Dark and Baryonic Ellipsoidal Structure of 20 CLASH Galaxy Clusters

We reconstruct the two-dimensional (2D) matter distributions in 20 high-mass galaxy clusters selected from the CLASH survey by using the new approach of performing a joint weak gravitational lensing analysis of 2D shear and azimuthally averaged magnification measurements. This combination allows for a complete analysis of the field, effectively breaking the mass-sheet degeneracy. In a Bayesian framework, we simultaneously constrain the mass profile and morphology of each individual cluster, assuming an elliptical Navarro–Frenk–White halo characterized by the mass, concentration, projected axis ratio, and position angle (PA) of the projected major axis. We find that spherical mass estimates of the clusters from azimuthally averaged weak-lensing measurements in previous work are in excellent agreement with our results from a full 2D analysis. Combining all 20 clusters in our sample, we detect the elliptical shape of weak-lensing halos at the 5σ significance level within a scale of 2 $\mathrm{Mpc}\,{h}^{-1}$. The median projected axis ratio is 0.67 ± 0.07 at a virial mass of ${M}_{\mathrm{vir}}=(15.2\pm 2.8)\times {10}^{14}\,{M}_{\odot }$, which is in agreement with theoretical predictions from recent numerical simulations of the standard collisionless cold dark matter model. We also study misalignment statistics of the brightest cluster galaxy, X-ray, thermal Sunyaev–Zel'dovich effect, and strong-lensing morphologies with respect to the weak-lensing signal. Among the three baryonic tracers studied here, we find that the X-ray morphology is best aligned with the weak-lensing mass distribution, with a median misalignment angle of $| {\rm{\Delta }}\mathrm{PA}| =21^\circ \pm 7^\circ $. We also conduct a stacked quadrupole shear analysis of the 20 clusters assuming that the X-ray major axis is aligned with that of the projected mass distribution. In conclusion, this yields a consistent axis ratio of 0.67 ± 0.10, suggesting again a tight alignment between the intracluster gas and dark matter.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

A Differentiable Hydrology Approach for Modeling With Time-Varying Parameters

In the analysis of observational data with mathematical models, it is often desirable to let one or more model parameters vary with time to account for changing environmental conditions or to offer more flexibility. A standard approach for dynamic models is to allow for the number of parameters to grow as a function of time, leading to a high-dimensional inference problem for long data records. We propose using Hamiltonian Monte Carlo, a gradient-based Markov chain Monte Carlo (MCMC) method, to perform Bayesian inference for time-varying parameters (TVP) in hydrology models. As derivatives of model error functions with regard to parameters are not available in closed form, we implemented the GR4J rainfall-runoff models in Theano/PyMC3, and Jax/NumPyro, allowing for the application of automatic differentiation techniques. A simulation experiment assessing the viability of these methods for recovering underlying temporal variation in parameters indicates that a discrete Gaussian random walk-based prior appears to be best suited across a range of scenarios while the continuous-time Gaussian process compares relatively poorly. In an analysis of 20 years of daily real-world streamflow records from the Model Parameter Estimation Experiment (MOPEX) hydrology data set with increasing data sparsity and at multiple temporal resolutions, we find that TVP inference with gradient-based MCMC is a flexible and reliable approach for analyzing hydrology models with dynamic parameter sets.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Transfer learning driven design optimization for inertial confinement fusion

Transfer learning is a promising approach to create predictive models that incorporate simulation and experimental data into a common framework. In this technique, a neural network is first trained on a large database of simulations and then partially retrained on sparse sets of experimental data to adjust predictions to be more consistent with reality. Previously, this technique has been used to create predictive models of Omega [Humbird et al., IEEE Trans. Plasma Sci. 48, 61–70 (2019)] and NIF [Humbird et al., Phys. Plasmas 28, 042709 (2021); Kustowski et al., Mach. Learn. 3, 015035 (2022)] inertial confinement fusion (ICF) experiments that are more accurate than simulations alone. Here, in this work, we conduct a transfer learning driven hypothetical ICF campaign in which the goal is to maximize experimental neutron yield via Bayesian optimization. The transfer learning model achieves yields within 5% of the maximum achievable yield in a modest-sized design space in fewer than 20 experiments. Furthermore, we demonstrate that this method is more efficient at optimizing designs than traditional model calibration techniques commonly employed in ICF design. Such an approach to ICF design could enable robust optimization of experimental performance under uncertainty.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗