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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Bayesian inference of Stochastic reaction networks using Multifidelity Sequential Tempered Markov Chain Monte Carlo

Stochastic reaction network models are often used to explain and predict the dynamics of gene regulation in single cells.These models usually involve several parameters, such as the kinetic rates of chemical reactions, that are not directly measurable and must be inferred from experimental data. Bayesian inference provides a rigorous probabilistic frame-work for identifying these parameters by finding a posterior parameter distribution that captures their uncertainty.Traditional computational methods for solving inference problems such as Markov Chain Monte Carlo methods based on classical Metropolis-Hastings algorithm involve numerous serial evaluations of the likelihood function, which in turn requires expensive forward solutions of the chemical master equation (CME). We propose an alternate approach based on a multifidelity extension of the Sequential Tempered Markov Chain Monte Carlo (ST-MCMC) sampler. This algorithm is built upon Sequential Monte Carlo and solves the Bayesian inference problem by decomposing it into a sequence of efficiently solved subproblems that gradually increase both model fidelity and the influence of the observed data. We reformulate the finite state projection (FSP) algorithm, a well-known method for solving the CME, to produce a hierarchy of surrogate master equations to be used in this multifidelity scheme. To determine the appropriate fidelity, we introduce a novel information-theoretic criteria that seeks to extract the most information about the ultimate Bayesian posterior from each model in the hierarchy without inducing significant bias. This novel sampling scheme is tested with high performance computing resources using biologically relevant problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Deep Neural Network Informed Markov Chain Monte Carlo Methods

In subsurface flow modeling, quantifying the uncertainty of model parameters and the corresponding uncertainly on output quantities is a crucial task for groundwater management. Markov chain Monte Carlo (MCMC) methods can take advantage of observed data to estimate parameters in a Bayesian setting. However, MCMC can be slow to converge and produce highly correlated samples when the dimensions of the parameters is high. Using gradients for the posterior distribution can help samplers explore the parameter space more efficiently, but obtaining gradients can be computationally challenging.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Hierarchical Bayesian Modeling for Cosmology: Can NPE reliably replace MCMC?

Hierarchical neural posterior estimation has its place Hierarchical Bayesian Modeling (HBM) combined with MCMC algorithms has been shown to provide more robust and accurate inference for real-world phenomena in which nature takes a nested form. However, MCMC-based inference can be computationally expensive, and its performance often suffers for complex posterior geometries. These costs are especially pertinent for HBM. Studies have recently demonstrated the potential for a flexible, expressive, and amortized hierarchical neural posterior estimator (HNPE) built on Normalizing Flows. These studies have mostly been performed on simple datasets, or they focus on a single parameter from each level of the hierarchy. A systematic study analyzing how both hierarchical methods compare for more complex and realistic datasets is necessary before applying HNPE for scientific measurements. Here, we re-explore the theory behind HNPE and conduct comparative numerical experiments of HNPE and MCMC-based HBM methods on real and synthetic data, including strong gravitational lensing simulations. In particular, we use a suite of diagnostics to show trade-offs in terms of accuracy, precision, time to train or sample, reproducibility, and the need for expert domain knowledge. Especially for higher dimensional and complex posteriors, HNPE is expected to drastically improve on time for inference, accuracy, and precision with an upfront training time cost.

Hur, Rachel [Chicago U.] (ORCID:000900089890445X)↗
NASA NTRS2026

Benchmarking Bayesian Optimization Frameworks and Acquisition Strategies for Materials Discovery and Autonomous Laboratories

Bayesian optimization (BO) can accelerate materials discovery by guiding expensive experiments toward the most promising processing conditions. We systematically compare five BO surrogate and framework combinations (Gaussian processes in Ax, Gaussian processes and Monte-Carlo neural networks in BayBE, random forests in Lolopy, and tree-structured Parzen (TPE) estimators in Hyperopt) on three benchmarks that mimic common materials design tasks (a discrete solid-electrolyte composition space, a hybrid discrete/continuous laminate-composite design problem solved with micromechanics modeling, and the continuous Ishigami analytic function which is a standard optimization benchmark). Each BO surrogate is paired with posterior mean, probability of improvement, and expected improvement acquisition functions and run for 100 trials from randomized initial samples with uniform random search providing a control. Across five random seeds per setting, BayBE’s Gaussian-process surrogate with expected improvement consistently reached ≥95 % of the known optimum in the fewest evaluations, while Lolopy’s random forest matched or exceeded GP performance on purely categorical or mixed spaces at a higher computational cost. Posterior mean alone often stagnated at local optima, underscoring the need for exploration, whereas probability and expected improvement balanced exploration and exploitation leading to better optimization in fewer trials. Execution times ranged from milliseconds for TPE to minutes for neural-network and random-forest surrogates. These results establish baseline expectations for BO in automated materials laboratories and highlight expected improvement with Gaussian processes as a reliable first choice, with random forests offering a strong alternative when categorical variables dominate. The benchmark suite and code are released to facilitate future surrogate, acquisition, and constraint-handling research in data-driven materials optimization.

Bayesian optimization↗
DOE OSTI2024

Variational inference of effective range parameters for 3 He− 4 He scattering

We use two different methods, Monte Carlo sampling and variational inference (VI), to perform a Bayesian calibration of the effective-range parameters in 3 He– 4 He elastic scattering. The parameters are calibrated to data from a recent set of 3 He– 4 He elastic scattering differential cross section measurements. Analysis of these data for E lab ≤ 4.3 MeV yields a unimodal posterior for which both methods obtain the same structure. However, the effective-range expansion amplitude does not account for the 7/2 − state of 7 Be so, even after calibration, the description of data at the upper end of this energy range is poor. The data up to E lab = 2.6 MeV can be well described, but calibration to this lower-energy subset of the data yields a bimodal posterior. After adapting VI to treat such a multi-modal posterior we find good agreement between the VI results and those obtained with parallel-tempered Monte Carlo sampling.

effective field theory↗
DOE OSTI2014

The Value of Spatial Information for Determining Well Placement

The article and accompanying spreadsheet represent the information posteriors derived from synthetic data of magnetotellurics (MT). These were used to calculate value of information of MT for geothermal exploration. Information posteriors describe how well MT was able to locate the "throat" of clay caps, which are indicative of hidden geothermal resources. This data is fully explained in the peer-reviewed publication: The value of spatial information for determining well placement: a geothermal example, written by Trainor-Guitton, W., Hoversten, G. M., Ramirez, A., Roberts, J., Juliusson, E., Key, K., and Mellors, R. and published on August 25th, 2014.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

Multi-fidelity is the new annealing: Gradient-free learning of posterior densities via transport maps

To tackle concentrated, multi-modal Bayesian inference problems, we propose using an annealed importance sampling procedure. To do this, we form a sequence of annealed distributions and employ transport maps to act as a surrogate of each distribution. This process is demonstrated on a few examples, favorably showing its potential for efficiently parallelizing the process of PDE evaluations and allowing for surrogates that we can sample from exactly.

van Bloemen Waanders, Bart G [Sandia National Labo↗
DOE OSTI2017

Bayesian calibration of terrestrial ecosystem models: a study of advanced Markov chain Monte Carlo methods

Calibration of terrestrial ecosystem models is important but challenging. Bayesian inference implemented by Markov chain Monte Carlo (MCMC) sampling provides a comprehensive framework to estimate model parameters and associated uncertainties using their posterior distributions. The effectiveness and efficiency of the method strongly depend on the MCMC algorithm used. In this work, a differential evolution adaptive Metropolis (DREAM) algorithm is used to estimate posterior distributions of 21 parameters for the data assimilation linked ecosystem carbon (DALEC) model using 14 years of daily net ecosystem exchange data collected at the Harvard Forest Environmental Measurement Site eddy-flux tower. The calibration of DREAM results in a better model fit and predictive performance compared to the popular adaptive Metropolis (AM) scheme. Moreover, DREAM indicates that two parameters controlling autumn phenology have multiple modes in their posterior distributions while AM only identifies one mode. The application suggests that DREAM is very suitable to calibrate complex terrestrial ecosystem models, where the uncertain parameter size is usually large and existence of local optima is always a concern. In addition, this effort justifies the assumptions of the error model used in Bayesian calibration according to the residual analysis. Here, the result indicates that a heteroscedastic, correlated, Gaussian error model is appropriate for the problem, and the consequent constructed likelihood function can alleviate the underestimation of parameter uncertainty that is usually caused by using uncorrelated error models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Improved Nested Sampling and Surrogate-Enabled Comparison With Other Marginal Likelihood Estimators

Estimating marginal likelihood is of central importance to Bayesian model selection and/or model averaging. The nested sampling method has been recently used together with the Metropolis-Hasting (M-H) sampling algorithm for estimating marginal likelihood. This study develops a new implementation of nested sampling by using the DiffeRential Evolution Adaptive Metropolis (DREAMzs) sampling algorithm. The two implementations of nested sampling are evaluated for four models of a synthetic groundwater flow modeling. The DREAMzs-based nested sampling outperforms the M-H-based nested sampling in terms of their accuracy, convergence, efficiency, and stability, which is attributed to the fact that DREAMzs is more robust than M-H for parameter sampling. The nested sampling method is also compared with four other methods (arithmetic mean, harmonic mean, stabilized harmonic mean, and thermodynamic integration) commonly used for estimating marginal likelihood and posterior probability of the four groundwater models. The comparative study requires hundreds of millions of model executions, which would not be possible without using surrogate models to replace the original models. Using the arithmetic mean estimator as the reference, the comparison reveals that thermodynamic integration outperforms nested sampling in terms of accuracy and stability, whereas nested sampling is more computationally efficient to reach to convergence. Here, the harmonic mean and stabilized harmonic mean methods give the worst marginal likelihood estimation. Accurate marginal likelihood estimation is important for accurate estimation of posterior model probability and better predictive performance of Bayesian model averaging.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

DISSECTING MAGNETAR VARIABILITY WITH BAYESIAN HIERARCHICAL MODELS

Neutron stars are a prime laboratory for testing physical processes under conditions of strong gravity, high density, and extreme magnetic fields. Among the zoo of neutron star phenomena, magnetars stand out for their bursting behavior, ranging from extremely bright, rare giant flares to numerous, less energetic recurrent bursts. The exact trigger and emission mechanisms for these bursts are not known; favored models involve either a crust fracture and subsequent energy release into the magnetosphere, or explosive reconnection of magnetic field lines. In the absence of a predictive model, understanding the physical processes responsible for magnetar burst variability is difficult. Here, we develop an empirical model that decomposes magnetar bursts into a superposition of small spike-like features with a simple functional form, where the number of model components is itself part of the inference problem. The cascades of spikes that we model might be formed by avalanches of reconnection, or crust rupture aftershocks. Using Markov Chain Monte Carlo sampling augmented with reversible jumps between models with different numbers of parameters, we characterize the posterior distributions of the model parameters and the number of components per burst. We relate these model parameters to physical quantities in the system, and show for the first time that the variability within a burst does not conform to predictions from ideas of self-organized criticality. We also examine how well the properties of the spikes fit the predictions of simplified cascade models for the different trigger mechanisms.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Normalizing flows for likelihood-free inference with fusion simulations

Fluid-based scrape-off layer transport codes, such as UEDGE, are heavily utilized in tokamak analysis and design, but typically require user-specified anomalous transport coefficients to match experiments. Determining the uniqueness of these parameters and the uncertainties in them to match experiments can provide valuable insights to fusion scientists. Here, we leverage recent work in the area of likelihood-free inference (‘simulation-based inference’) to train a neural network, which enables accurate statistical inference of the anomalous transport coefficients given experimental plasma profile input. UEDGE is treated as a black-box simulator and runs multiple times with anomalous transport coefficients sampled from priors, and the neural network is trained on these simulations to emulate the posterior. The neural network is trained as a normalizing flow model for density estimation, allowing it to accurately represent complicated, high-dimensional distribution functions. With a fixed simulation budget, we compare a single-round procedure to a multi-round approach that guides the training simulations toward a specific target observation. Finally, we discuss the future possibilities for use of amortized models, which train on a wide range of simulations and enable fast statistical inference for results during experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Statistical inference of anomalous thermal transport with uncertainty quantification for interpretive 2D SOL models

The critical task of inferring anomalous cross-field transport coefficients is addressed in simulations of boundary plasmas with fluid models. A workflow for parameter inference in the UEDGE fluid code is developed using Bayesian optimization with parallelized sampling and integrated uncertainty quantification. In this workflow, transport coefficients are inferred by maximizing their posterior probability distribution, which is generally multidimensional and non-Gaussian. Uncertainty quantification is integrated throughout the optimization within the Bayesian framework that combines diagnostic uncertainties and model limitations. As a concrete example, we infer the anomalous electron thermal diffusivity $\chi_\perp$ from an interpretive 2D model describing electron heat transport in the conduction-limited region with radiative power loss. The workflow is first benchmarked against synthetic data and then tested on H-, L-, and I-mode discharges to match their midplane temperature and divertor heat flux profiles. We demonstrate that the workflow efficiently infers diffusivity and its associated uncertainty, generating 2D profiles that match 1D measurements. Future efforts will focus on incorporating more complicated fluid models and analyzing transport coefficients inferred from a large database of experimental results.

Bayesian optimization↗
DOE OSTI2016

Cosmological parameters from CMB maps without likelihood approximation

We propose an efficient Bayesian Markov chain Monte Carlo (MCMC) algorithm for estimating cosmological parameters from cosmic microwave background (CMB) data without the use of likelihood approximations. It builds on a previously developed Gibbs sampling framework that allows for exploration of the joint CMB sky signal and power spectrum posterior, P(s,C{sub ℓ}|d), and addresses a long-standing problem of efficient parameter estimation simultaneously in regimes of high and low signal-to-noise ratio. To achieve this, our new algorithm introduces a joint Markov chain move in which both the signal map and power spectrum are synchronously modified, by rescaling the map according to the proposed power spectrum before evaluating the Metropolis–Hastings accept probability. Such a move was already introduced by Jewell et al., who used it to explore low signal-to-noise posteriors. However, they also found that the same algorithm is inefficient in the high signal-to-noise regime, since a brute-force rescaling operation does not account for phase information. This problem is mitigated in the new algorithm by subtracting the Wiener filter mean field from the proposed map prior to rescaling, leaving high signal-to-noise information invariant in the joint step, and effectively only rescaling the low signal-to-noise component. To explore the full posterior, the new joint move is then interleaved with a standard conditional Gibbs move for the sky map. We apply our new algorithm to simplified simulations for which we can evaluate the exact posterior to study both its accuracy and its performance, and find good agreement with the exact posterior; marginal means agree to ≲0.006σ and standard deviations to better than ∼3%. The Markov chain correlation length is of the same order of magnitude as those obtained by other standard samplers in the field.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Profiling of adrenocorticotropic hormone and arginine vasopressin in human pituitary gland and tumor thin tissue sections using droplet-based liquid-microjunction surface-sampling-HPLC–ESI-MS–MS

Described here are the results from the profiling of the proteins arginine vasopressin (AVP) and adrenocorticotropic hormone (ACTH) from normal human pituitary gland and pituitary adenoma tissue sections using a fully automated droplet-based liquid microjunction surface sampling-HPLC-ESI-MS/MS system for spatially resolved sampling, HPLC separation, and mass spectral detection. Excellent correlation was found between the protein distribution data obtained with this droplet-based liquid microjunction surface sampling-HPLC-ESI-MS/MS system and those data obtained with matrix assisted laser desorption ionization (MALDI) chemical imaging analyses of serial sections of the same tissue. The protein distributions correlated with the visible anatomic pattern of the pituitary gland. AVP was most abundant in the posterior pituitary gland region (neurohypophysis) and ATCH was dominant in the anterior pituitary gland region (adenohypophysis). The relative amounts of AVP and ACTH sampled from a series of ACTH secreting and non-secreting pituitary adenomas correlated with histopathological evaluation. ACTH was readily detected at significantly higher levels in regions of ACTH secreting adenomas and in normal anterior adenohypophysis compared to non-secreting adenoma and neurohypophysis. AVP was mostly detected in normal neurohypophysis as anticipated. This work demonstrates that a fully automated droplet-based liquid microjunction surface sampling system coupled to HPLC-ESI-MS/MS can be readily used for spatially resolved sampling, separation, detection, and semi-quantitation of physiologically-relevant peptide and protein hormones, such as AVP and ACTH, directly from human tissue. In addition, the relative simplicity, rapidity and specificity of the current methodology support the potential of this basic technology with further advancement for assisting surgical decision-making.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Nitrate vulnerability projections from Bayesian inference of multiple groundwater age tracers

Nitrate is a major source of contamination of groundwater in the United States and around the world. We tested the applicability of multiple groundwater age tracers ( 3 H, 3 He, 4 He, 14 C, 13 C, and 85 Kr) in projecting future trends of nitrate concentration in 9 long-screened, public drinking water wells in Turlock, California, where nitrate concentrations are increasing toward the regulatory limit. Very low 85 Kr concentrations and apparent 3 H/ 3 He ages point to a relatively old modern fraction (40–50 years), diluted with pre-modern groundwater, corroborated by the onset and slope of increasing nitrate concentrations. An inverse Gaussian–Dirac model was chosen to represent the age distribution of the sampled groundwater at each well. Model parameters were estimated using a Bayesian inference, resulting in the posterior probability distribution – including the associated uncertainty – of the parameters and projected nitrate concentrations. Three scenarios were considered, including combined historic nitrate and age tracer data, the sole use of nitrate and the sole use of age tracer data. Each scenario was evaluated based on the ability of the model to reproduce the data and the level of reliability of the nitrate projections. The tracer-only scenario closely reproduced tracer concentrations, but not observed trends in the nitrate concentration. Both cases that included nitrate data resulted in good agreement with historical nitrate trends. Use of combined tracers and nitrate data resulted in a narrower range of projections of future nitrate levels. However, use of combined tracer and nitrate resulted in a larger discrepancy between modeled and measured tracers for some of the tracers. In conclusion, despite nitrate trend slopes between 0.56 and 1.73 mg/L/year in 7 of the 9 wells, the probability that concentrations will increase to levels above the MCL by 2040 are over 95% for only two of the wells, and below 15% in the other wells, due to a leveling off of reconstructed historical nitrate loadings to groundwater since about 1990.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

A NOVEL TECHNIQUE TO IMPROVE PHOTOMETRY IN CONFUSED IMAGES USING GRAPHS AND BAYESIAN PRIORS

We present a new technique for overcoming confusion noise in deep far-infrared Herschel space telescope images making use of prior information from shorter λ < 2 μm wavelengths. For the deepest images obtained by Herschel, the flux limit due to source confusion is about a factor of three brighter than the flux limit due to instrumental noise and (smooth) sky background. We have investigated the possibility of de-confusing simulated Herschel PACS 160 μm images by using strong Bayesian priors on the positions and weak priors on the flux of sources. We find the blended sources and group them together and simultaneously fit their fluxes. We derive the posterior probability distribution function of fluxes subject to these priors through Monte Carlo Markov Chain (MCMC) sampling by fitting the image. Assuming we can predict the FIR flux of sources based on the ultraviolet-optical part of their SEDs to within an order of magnitude, the simulations show that we can obtain reliable fluxes and uncertainties at least a factor of three fainter than the confusion noise limit of 3σ {sub c} = 2.7 mJy in our simulated PACS-160 image. This technique could in principle be used to mitigate the effects of source confusion in any situation where one has prior information of positions and plausible fluxes of blended sources. For Herschel, application of this technique will improve our ability to constrain the dust content in normal galaxies at high redshift.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Physics-Informed Machine Learning of Dynamical Systems for Efficient Bayesian Inference

Although the no-u-turn sampler (NUTS) is a widely adopted method for performing Bayesian inference, it requires numerous posterior gradients which can be expensive to compute in practice. Recently, there has been a significant interest in physics-based machine learning of dynamical (or Hamiltonian) systems and Hamiltonian neural networks (HNNs) is a noteworthy architecture. But these types of architectures have not been applied to solve Bayesian inference problems efficiently. We propose the use of HNNs for performing Bayesian inference efficiently without requiring numerous posterior gradients. We introduce latent variable outputs to HNNs (L-HNNs) for improved expressivity and reduced integration errors. We integrate L-HNNs in NUTS and further propose an online error monitoring scheme to prevent sampling degeneracy in regions where L-HNNs may have little training data. We demonstrate L-HNNs in NUTS with online error monitoring consider several complex high-dimensional posterior densities and compare its performance to NUTS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Conformal Hierarchical Simulation-Based Inference with Local Validity

Trustworthy and interpretable uncertainty quantification is a long-standing challenge in artificial intelligence. Simulation-based inference (SBI) comprises a broad swath of approaches for estimating latent parameters with uncertainties. Although flexible neural density estimators in SBI can be remark- ably expressive capturing highly structured, high-dimensional posteriors their credible regions can be badly mis-calibrated and are often only accompanied by heuristic coverage checks. We present the first SBI framework that delivers finite-sample local valid coverage guarantees that hold in the neighborhood of each observation. Our framework can couple any off-the-shelf hierarchical SBI engine with a confor- mal Bayesian post-processing step that operates on the posterior predictive density. A kernel-weighted conformity score adapts the conformal quantile to the local geometry of the data, yielding prediction sets that are simultaneously (i) marginally calibrated, (ii) locally valid, and (iii) hierarchical, handling global and observation-specific parameters in a single pass. Through experiments on synthetic data and benchmarks from neuroscience and physics, we show that our approach attains 1 − α coverage, where prior SBI methods under- or over-cover. Our approach also maintains a competitive, credible set size with minimal computational overhead. Finally, our approach can be used to make predictions on real data and give valid credible regions modulo weight-initialization-based model mis-specification.

Trivedi, Shubhendu [Fermilab]↗