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DOE OSTI2014

The hunt for exomoons with Kepler (HEK). IV. A search for moons around eight M dwarfs

With their smaller radii and high cosmic abundance, transiting planets around cool stars hold a unique appeal. As part of our ongoing project to measure the occurrence rate of extrasolar moons, in this work we present results from a survey focusing on eight Kepler planetary candidates associated with M dwarfs. Using photodynamical modeling and Bayesian multimodal nested sampling, we find no compelling evidence for an exomoon in these eight systems. Upper limits on the presence of such bodies probe down to masses of ∼0.4 M {sub ⊕} in the best case. For KOI-314, we are able to confirm the planetary nature of two out of the three known transiting candidates using transit timing variations. Of particular interest is KOI-314c, which is found to have a mass of 1.0{sub −0.3}{sup +0.4} M {sub ⊕}, making it the lowest mass transiting planet discovered to date. With a radius of 1.61{sub −0.15}{sup +0.16} R {sub ⊕}, this Earth-mass world is likely enveloped by a significant gaseous envelope comprising ≥17{sub −13}{sup +12}% of the planet by radius. We also find evidence to support the planetary nature of KOI-784 via transit timing, but we advocate further observations to verify the signals. In both systems, we infer that the inner planet has a higher density than the outer world, which may be indicative of photo-evaporation. These results highlight both the ability of Kepler to search for sub-Earth-mass moons and the exciting ancillary science that often results from such efforts.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Ps and Qs: Quantization-Aware Pruning for Efficient Low Latency Neural Network Inference

Efficient machine learning implementations optimized for inference in hardware have wide-ranging benefits, depending on the application, from lower inference latency to higher data throughput and reduced energy consumption. Two popular techniques for reducing computation in neural networks are pruning, removing insignificant synapses, and quantization, reducing the precision of the calculations. In this work, we explore the interplay between pruning and quantization during the training of neural networks for ultra low latency applications targeting high energy physics use cases. Techniques developed for this study have potential applications across many other domains. We study various configurations of pruning during quantization-aware training, which we term quantization-aware pruning, and the effect of techniques like regularization, batch normalization, and different pruning schemes on performance, computational complexity, and information content metrics. We find that quantization-aware pruning yields more computationally efficient models than either pruning or quantization alone for our task. Further, quantization-aware pruning typically performs similar to or better in terms of computational efficiency compared to other neural architecture search techniques like Bayesian optimization. Surprisingly, while networks with different training configurations can have similar performance for the benchmark application, the information content in the network can vary significantly, affecting its generalizability.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2017

Measuring the Properties of Dark Energy with Photometrically Classified Pan-STARRS Supernovae. I. Systematic Uncertainty from Core-collapse Supernova Contamination

The Pan-STARRS (PS1) Medium Deep Survey discovered over 5000 likely supernovae (SNe) but obtained spectral classifications for just 10% of its SN candidates. We measured spectroscopic host galaxy redshifts for 3147 of these likely SNe and estimate that ∼1000 are Type Ia SNe (SNe Ia) with light-curve quality sufficient for a cosmological analysis. We use these data with simulations to determine the impact of core-collapse SN (CC SN) contamination on measurements of the dark energy equation of state parameter, w. Using the method of Bayesian Estimation Applied to Multiple Species (BEAMS), distances to SNe Ia and the contaminating CC SN distribution are simultaneously determined. We test light-curve-based SN classification priors for BEAMS as well as a new classification method that relies upon host galaxy spectra and the association of SN type with host type. By testing several SN classification methods and CC SN parameterizations on large SN simulations, we estimate that CC SN contamination gives a systematic error on w (σ{sub w}{sup CC}) of 0.014, 29% of the statistical uncertainty. Our best method gives σ{sub w}{sup CC}=0.004, just 8% of the statistical uncertainty, but could be affected by incomplete knowledge of the CC SN distribution. This method determines the SALT2 color and shape coefficients, α and β, with ∼3% bias. However, we find that some variants require α and β to be fixed to known values for BEAMS to yield accurate measurements of w. Finally, the inferred abundance of bright CC SNe in our sample is greater than expected based on measured CC SN rates and luminosity functions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Joint Bayesian analysis of large angular scale CMB temperature anomalies

Cosmic microwave background measurements show an agreement with the concordance cosmology model except for a few notable anomalies: Power Suppression , the lack of large scale power in the temperature data compared to what is expected in the concordance model, and Cosmic Hemispherical Asymmetry , a dipolar breakdown of statistical isotropy. An expansion of the CMB covariance in Bipolar Spherical Harmonics naturally parametrizes both these large-scale anomalies, allowing us to perform an exhaustive, fully Bayesian joint analysis of the power spectrum and violations of statistical isotropy up to the dipole level. Our analysis sheds light on the scale dependence of the Cosmic Hemispherical Asymmetry. Assuming a scale-dependent dipole modulation model with a two-parameter power law form, we explore the posterior pdf of amplitude A($l$ = 16) and the power law index α and find the maximum a posteriori values A * (l = 16) = 0.064 ± 0.022 and $α_*$ = -0.92 ± 0.22. The maximum a posteriori direction associated with the Cosmic Hemispherical Asymmetry is ($l,b$) = (247.8 o , -19.6 o ) in Galactic coordinates, consistent with previous analyses. We evaluate the Bayes factor BSI-DM to compare the Cosmic Hemispherical Asymmetry model with the isotropic model. The data prefer but do not substantially favor the anisotropic model (BSI-DM=0.4). We consider several priors and find that this evidence ratio is robust to prior choice. The large-scale power suppression does not soften when jointly inferring both the isotropic power spectrum and the parameters of the asymmetric model, indicating no evidence that these anomalies are coupled.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Astrophysical Equation-of-State Constraints on the Color-Superconducting Gap

We demonstrate that astrophysical constraints on the dense-matter equation of state place an upper bound on the color-superconducting gap in dense matter above the transition from nuclear matter to quark matter. Pairing effects in the color-flavor locked quark matter phase increase the pressure at high density, and if this effect is sufficiently large then the requirements of causality and mechanical stability make it impossible to reach such a pressure in a way that is consistent with what is known at lower densities. The intermediate-density equation of state is inferred by considering extensions of chiral effective field theory to neutron star densities, and conditioning these using current astrophysical observations of neutron star radius, maximum mass, and tidal deformability (PSR J⁢0348+0432, PSR J1624-2230, PSR J⁢0740+6620, GW170817). At baryon number chemical potential μ = 2.6 GeV we find a 95% upper limit on the color-flavor locked pairing gap Δ of 457 MeV using overly conservative assumptions and 216 MeV with more reasonable assumptions. Furthermore, this constraint may be strengthened by future astrophysical measurements as well as by future advances in high-density QCD calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2015

Hazard Assessment from Storm Tides and Rainfall on a Tidal River Estuary

Here, we report on methods and results for a model-based flood hazard assessment we have conducted for the Hudson River from New York City to Troy/Albany at the head of tide. Our recent work showed that neglecting freshwater flows leads to underestimation of peak water levels at up-river sites and neglecting stratification (typical with two-dimensional modeling) leads to underestimation all along the Hudson. As a result, we use a three-dimensional hydrodynamic model and merge streamflows and storm tides from tropical and extratropical cyclones (TCs, ETCs), as well as wet extratropical cyclone (WETC) floods (e.g. freshets, rain-on-snow events). We validate the modeled flood levels and quantify error with comparisons to 76 historical events. A Bayesian statistical method is developed for tropical cyclone streamflows using historical data and consisting in the evaluation of (1) the peak discharge and its pdf as a function of TC characteristics, and (2) the temporal trend of the hydrograph as a function of temporal evolution of the cyclone track, its intensity and the response characteristics of the specific basin. A k-nearest-neighbors method is employed to determine the hydrograph shape. Out of sample validation tests demonstrate the effectiveness of the method. Thus, the combined effects of storm surge and runoff produced by tropical cyclones hitting the New York area can be included in flood hazard assessment. Results for the upper Hudson (Albany) suggest a dominance of WETCs, for the lower Hudson (at New York Harbor) a case where ETCs are dominant for shorter return periods and TCs are more important for longer return periods (over 150 years), and for the middle-Hudson (Poughkeepsie) a mix of all three flood events types is important. However, a possible low-bias for TC flood levels is inferred from a lower importance in the assessment results, versus historical event top-20 lists, and this will be further evaluated as these preliminary methods and results are finalized. Future funded work will quantify the influences of sea level rise and flood adaptation plans (e.g. surge barriers). It would also be valuable to examine how streamflows from tropical cyclones and wet cool-season storms will change, as this factor will dominate at upriver locations.

Hazard assessment↗

DOE OSTI2024

Physics-based reward driven image analysis in microscopy

The rise of electron microscopy has expanded our ability to acquire nanometer and atomically resolved images of complex materials. The resulting vast datasets are typically analyzed by human operators, an intrinsically challenging process due to the multiple possible analysis steps and the corresponding need to build and optimize complex analysis workflows. We present a methodology based on the concept of a Reward Function coupled with Bayesian Optimization, to optimize image analysis workflows dynamically. The Reward Function is engineered to closely align with the experimental objectives and broader context and is quantifiable upon completion of the analysis. Here, cross-section, high-angle annular dark field (HAADF) images of ion-irradiated (Y, Dy)Ba 2 Cu 3 O 7–δ thin-films were used as a model system. The reward functions were formed based on the expected materials density and atomic spacings and used to drive multi-objective optimization of the classical Laplacian-of-Gaussian (LoG) method. These results can be benchmarked against the DCNN segmentation. This optimized LoG* compares favorably against DCNN in the presence of the additional noise. We further extend the reward function approach towards the identification of partially-disordered regions, creating a physics-driven reward function and action space of high-dimensional clustering. We pose that with correct definition, the reward function approach allows real-time optimization of complex analysis workflows at much higher speeds and lower computational costs than classical DCNN-based inference, ensuring the attainment of results that are both precise and aligned with the human-defined objectives.

47 OTHER INSTRUMENTATION↗

DOE OSTI2018

A unified analysis of four cosmic shear surveys

In the past few years, several independent collaborations have presented cosmological constraints from tomographic cosmic shear analyses. These analyses differ in many aspects: the datasets, the shear and photometric redshift estimation algorithms, the theory model assumptions, and the inference pipelines. To assess the robustness of the existing cosmic shear results, we present in this paper a unified analysis of four of the recent cosmic shear surveys: the Deep Lens Survey (DLS), the Canada-France-Hawaii Telescope Lensing Survey (CFHTLenS), the Science Verification data from the Dark Energy Survey (DES-SV), and the 450 deg$^{2}$ release of the Kilo-Degree Survey (KiDS-450). By using a unified pipeline, we show how the cosmological constraints are sensitive to the various details of the pipeline. We identify several analysis choices that can shift the cosmological constraints by a significant fraction of the uncertainties. For our fiducial analysis choice, considering a Gaussian covariance, conservative scale cuts, assuming no baryonic feedback contamination, identical cosmological parameter priors and intrinsic alignment treatments, we find the constraints (mean, 16% and 84% confidence intervals) on the parameter $S_{8}\equiv \sigma_{8}(\Omega_{\rm m}/0.3)^{0.5}$ to be $S_{8}=0.94_{-0.045}^{+0.046}$ (DLS), $0.66_{-0.071}^{+0.070}$ (CFHTLenS), $0.84_{-0.061}^{+0.062}$ (DES-SV) and $0.76_{-0.049}^{+0.048}$ (KiDS-450). From the goodness-of-fit and the Bayesian evidence ratio, we determine that amongst the four surveys, the two more recent surveys, DES-SV and KiDS-450, have acceptable goodness-of-fit and are consistent with each other. Furthermore the combined constraints are $S_{8}=0.79^{+0.042}_{-0.041}$, which is in good agreement with the first year of DES cosmic shear results and recent CMB constraints from the Planck satellite.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Dark Energy Survey Year 1 Results: redshift distributions of the weak-lensing source galaxies

We describe the derivation and validation of redshift distribution estimates and their uncertainties for the galaxies used as weak lensing sources in the Dark Energy Survey (DES) Year 1 cosmological analyses. The Bayesian Photometric Redshift (BPZ) code is used to assign galaxies to four redshift bins between z=0.2 and 1.3, and to produce initial estimates of the lensing-weighted redshift distributions $n^i_{PZ}(z)$ for bin i. Accurate determination of cosmological parameters depends critically on knowledge of $n^i$ but is insensitive to bin assignments or redshift errors for individual galaxies. The cosmological analyses allow for shifts $n^i(z)=n^i_{PZ}(z-\Delta z^i)$ to correct the mean redshift of $n^i(z)$ for biases in $n^i_{\rm PZ}$. The $\Delta z^i$ are constrained by comparison of independently estimated 30-band photometric redshifts of galaxies in the COSMOS field to BPZ estimates made from the DES griz fluxes, for a sample matched in fluxes, pre-seeing size, and lensing weight to the DES weak-lensing sources. In companion papers, the $\Delta z^i$ are further constrained by the angular clustering of the source galaxies around red galaxies with secure photometric redshifts at 0.15<z<0.9. This paper details the BPZ and COSMOS procedures, and demonstrates that the cosmological inference is insensitive to details of the $n^i(z)$ beyond the choice of $\Delta z^i$. The clustering and COSMOS validation methods produce consistent estimates of $\Delta z^i$, with combined uncertainties of $\sigma_{\Delta z^i}=$0.015, 0.013, 0.011, and 0.022 in the four bins. We marginalize over these in all analyses to follow, which does not diminish the constraining power significantly. Repeating the photo-z procedure using the Directional Neighborhood Fitting (DNF) algorithm instead of BPZ, or using the $n^i(z)$ directly estimated from COSMOS, yields no discernible difference in cosmological inferences.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

A fast multi-fidelity method with uncertainty quantification for complex data correlations: Application to vortex-induced vibrations of marine risers

Here we develop a fast multi-fidelity modeling method for very complex correlations between high- and low-fidelity data by working in modal space to extract the proper correlation function. We apply this method to infer the amplitude of motion of a flexible marine riser in cross-flow, subject to vortex-induced vibrations (VIV). VIV are driven by an absolute instability in the flow, which imposes a frequency (Strouhal) law that requires a matching with the impedance of the structure; this matching is easily achieved because of the rapid parametric variation of the added mass force. As a result, the wavenumber of the riser spatial response is within narrow bands of uncertainty. Hence, an error in wavenumber prediction can cause significant phase-related errors in the shape of the amplitude of response along the riser, rendering correlation between low- and high-fidelity data very complex. Working in modal space as outlined herein, dense data from low-fidelity data, provided by the semi-empirical computer code VIVA, can correlate in modal space with few high-fidelity data, obtained from experiments or fully-resolved CFD simulations, to correct both phase and amplitude and provide predictions that agree very well overall with the correct shape of the amplitude response. We also quantify the uncertainty in the prediction using Bayesian modeling and exploit this uncertainty to formulate an active learning strategy for the best possible location of the sensors providing the high fidelity measurements.

42 ENGINEERING↗

DOE OSTI2018

Bayesian Static Parameter Estimation for Partially Observed Diffusions via Multilevel Monte Carlo

In this article we consider static Bayesian parameter estimation for partially observed diffusions that are discretely observed. We work under the assumption that one must resort to discretizing the underlying diffusion process, for instance, using the Euler--Maruyama method. Given this assumption, we show how one can use Markov chain Monte Carlo (MCMC) and particularly particle MCMC [C. Andrieu, A. Doucet, and R. Holenstein, J. R. Stat. Soc. Ser. B Stat. Methodol., 72 (2010), 269--342] to implement a new approximation of the multilevel (ML) Monte Carlo (MC) collapsing sum identity. Our approach comprises constructing an approximate coupling of the posterior density of the joint distribution over parameter and hidden variables at two different discretization levels and then correcting by an importance sampling method. The variance of the weights are independent of the length of the observed data set. The utility of such a method is that, for a prescribed level of mean square error, the cost of this MLMC method is provably less than i.i.d. sampling from the posterior associated to the most precise discretization. However the method here comprises using only known and efficient simulation methodologies. Finally, the theoretical results are illustrated by inference of the parameters of two prototypical processes given noisy partial observations of the process: the first is an Ornstein--Uhlenbeck process and the second is a more general Langevin equation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Neural simulation-based inference of the neutron star equation of state directly from telescope spectra

Neutron stars provide a unique opportunity to study strongly interacting matter under extreme density conditions. The intricacies of matter inside neutron stars and their equation of state are not directly visible, but determine bulk properties, such as mass and radius, which affect the star's thermal X-ray emissions. However, the telescope spectra of these emissions are also affected by the stellar distance, hydrogen column, and effective surface temperature, which are not always well-constrained. Uncertainties on these nuisance parameters must be accounted for when making a robust estimation of the equation of state. In this study, we develop a novel methodology that, for the first time, can infer the full posterior distribution of both the equation of state and nuisance parameters directly from telescope observations. This method relies on the use of neural likelihood estimation, in which normalizing flows use samples of simulated telescope data to learn the likelihood of the neutron star spectra as a function of these parameters, coupled with Hamiltonian Monte Carlo methods to efficiently sample from the corresponding posterior distribution. Our approach surpasses the accuracy of previous methods, improves the interpretability of the results by providing access to the full posterior distribution, and naturally scales to a growing number of neutron star observations expected in the coming years.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Limiting masses and radii of neutron stars and their implications

We combine the equation of state of dense matter up to twice nuclear saturation density 𝑛 sat obtained using chiral effective field theory (𝜒⁢EFT) and recent observations of neutron stars to gain insights about the high-density matter encountered in their cores. A key element in our study is the recent Bayesian analysis of correlated EFT truncation errors based on order-by-order calculations up to next-to-next-to-next-to-leading order in the 𝜒⁢EFT expansion. We refine the bounds on the maximum mass imposed by causality at high densities and provide stringent limits on the maximum and minimum radii of ∼1.4M ⊙ and ∼2.0M ⊙ stars. Including 𝜒⁢EFT predictions from 𝑛sat to 2𝑛 sat reduces the permitted ranges of the radius of a ~1.4M ⊙ star, 𝑅 1.4 , by ∼3.5km. If observations indicate 𝑅 1.4 < 11.2km, then our study implies that either the squared speed of sound 𝑐$^{2}_{𝑠}$ > 1/2 for densities above 2𝑛 sat or that 𝜒⁢EFT breaks down below 2𝑛 sat . Here, we also comment on the nature of the secondary compact object in GW190814 with mass ≃ 2.6M ⊙ and discuss the implications of massive neutron stars > 2.1⁢M ⊙ ⁡(2.6M ⊙ ) in future radio and gravitational-wave searches. Some form of strongly interacting matter with 𝑐$^{2}_{𝑠}$ > 0.35⁢(0.55) must be realized in the cores of such massive neutron stars. In the absence of phase transitions below 2𝑛 sat , the small tidal deformability inferred from GW170817 lends support for the relatively small pressure predicted by 𝜒⁢EFT for the baryon density 𝑛 B in the range 1–2𝑛 sat . Together they imply that the rapid stiffening required to support a high maximum mass should occur only when 𝑛 B ≳ 1.5–1.8 𝑛 sat .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

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 OSTI2026

Efficient Optimization of Plasma Radiation Detector Configurations using Imperfect Inference Models

The configurations of instruments fielded on an experiment affect the amount of information captured and the quality of subsequent inference. Here, we investigate the problem of optimizing plasma x-ray radiation detectors in a magneto-inertial fusion experiment at Sandia National Laboratories. It is impossible to directly measure properties such as the temperature of the thermonuclear fusion plasma produced in these experiments because of the extreme environment and destructive nature of the experiment. Among other diagnostics, several detectors are placed with significant standoff from the fusion target to capture the x-rays emitted by the fusion plasma, which can be used to infer some of its properties. To optimize the configuration of these detectors, a high-fidelity model (HFM) is used for simulating outputs and a low-fidelity model (LFM) is used for inference. We develop methods based on A- and L-optimality criteria that are efficient to compute while explicitly accounting for the discrepancy between the HFM and the LFM. The method allows us to find detector configurations that perform similarly to or better than the configuration obtained using an existing sampling-based optimization method while decreasing computational time by a factor of 50. Supplementary materials for this article are available online, including a standardized description of the materials available for reproducing the work.

Bayesian optimization↗

DOE OSTI2025

LABQ3: Bayesian method for quantification of mineral compositions and nano-scale elemental mapping of 3D synchrotron XCT data

Quantitative analysis of mineral compositions is essential in understanding geochemical, mineralogical and environmental processes. Fine-resolution 3D imaging is widely done using synchrotron X-ray computed tomography (XCT), but existing analyses are limited to visualization and segmentation. This paper presents a new method, Linear Attenuation Bayesian Quantitative 3D-mapper (LABQ3), based on the linearity of X-ray attenuation with respect to elemental concentrations. To address the random variability in attenuation measurements, LABQ3 employs Bayesian decision theory to minimize classification error, using reference attenuation distributions from scans of pure mineral standards. To demonstrate LABQ3 and test its performance, we studied precipitated carbonate samples. XCT scans were done at multiple energies using the transmission X-ray microscope (TXM) at beamline 32-ID-C of the Advanced Photon Source at Argonne National Laboratory. The reconstructed 3D images have a voxel size of 20 nm. Analyses revealed rich nano-scale compositional heterogeneity within individual particles. A mixture of calcium and cadmium produced an overall stoichiometric composition of (Ca 0.78 ,Cd 0.22 )CO 3 , with some voxels containing nearly pure CdCO 3 . The addition of zinc led to an overall stoichiometric composition of 33% Ca, 28% Cd, 39% Zn, with a nearly pure CaCO 3 core and compositional zonation through the rim. These compositional gradients are related to temporal sequences of carbonate mineral formation where Cd precipitated at the beginning in (Ca,Cd)CO 3 , while Cd and Zn precipitated at the end in (Ca, Cd,Zn)CO 3 . Results differ from bulk analyses using Inductively Coupled Plasma-Mass Spectrometry (ICP-MS), showing that LABQ3 provides particle-specific insights. LABQ3 distinguishes itself by quantifying chemical compositions along a continuum, making it different from XCT analyses based on segmentation. LABQ3 allows simultaneous acquisition of morphology and chemical composition in 3D, facilitating the interpretation of chemical gradients of trace elements, quantification of solid solution compositions, inferences about temporal sequences of mineral precipitation, and addressing other concerns about solid-phase chemistry.

58 GEOSCIENCES↗

DOE OSTI2024

Scaling and merging time-resolved pink-beam diffraction with variational inference

Time-resolved x-ray crystallography (TR-X) at synchrotrons and free electron lasers is a promising technique for recording dynamics of molecules at atomic resolution. While experimental methods for TR-X have proliferated and matured, data analysis is often difficult. Extracting small, time-dependent changes in signal is frequently a bottleneck for practitioners. Recent work demonstrated this challenge can be addressed when merging redundant observations by a statistical technique known as variational inference (VI). However, the variational approach to time-resolved data analysis requires identification of successful hyperparameters in order to optimally extract signal. In this case study, we present a successful application of VI to time-resolved changes in an enzyme, DJ-1, upon mixing with a substrate molecule, methylglyoxal. We present a strategy to extract high signal-to-noise changes in electron density from these data. Furthermore, we conduct an ablation study, in which we systematically remove one hyperparameter at a time to demonstrate the impact of each hyperparameter choice on the success of our model. We expect this case study will serve as a practical example for how others may deploy VI in order to analyze their time-resolved diffraction data.

47 OTHER INSTRUMENTATION↗

DOE OSTI2026

Alleviating prior dependencies for DESI DR1 clustering fits through reparameterization

Bayesian analyses of the full-shape clustering of Dark Energy Spectroscopic Instrument (DESI) Data Release 1 (DR1) exhibit prior-volume projection effects, whereby weakly constrained nuisance parameters of the Effective Field Theory of Large Scale Structure (EFTofLSS) shift marginalized cosmological posteriors away from the posterior maximum. We reanalyze DESI DR1 power spectrum multipoles using two complementary mitigation strategies: (i) nonlinear orthogonalization to decorrelate nuisance and cosmological parameter priors, and (ii) a fully reparameterization-invariant Jeffreys prior over all EFTofLSS coefficients, evaluated on-the-fly via closed-form Jacobians. Including data from DESI, Big-Bang Nuclesynthesis and a constraint on $n_{\mathrm{s}}$, baseline priors lead to multi-$σ$ projection in the Hubble parameter $H_{0}$ and dark energy equation of state parameters $w_{0}$ and $w_{a}$; the Jeffreys prior successfully recenters these posteriors to enclose the maximum a posteriori estimate within the 68% credible regions, demonstrating clear mitigation of projection effects for these late-time expansion parameters. A hybrid Jeffreys+baseline-Gaussian configuration controls residual over-broad tails in the physical cold dark matter density $ω_{\mathrm{c}}$ while preserving the volume correction, and is our favoured approach. We compare the credible intervals derived using our methodology to those obtained using Halo Occupation Distribution (HOD)-informed priors and to confidence intervals derived using frequentist profile likelihood analyses, finding agreement in both central values and degeneracy directions in the $w_{0}$--$w_{a}$ plane. This demonstrates that, once projection effects are properly controlled, we can make robust inferences about the late-time cosmological expansion independent of the statistical framework adopted.

Bonici, M. [Waterloo U.; Perimeter Inst. Theor. Ph↗