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DOE OSTI2024

Learning likelihood ratios with neural network classifiers

The likelihood ratio is a crucial quantity for statistical inference in science that enables hypothesis testing, construction of confidence intervals, reweighting of distributions, and more. Many modern scientific applications, however, make use of data- or simulation-driven models for which computing the likelihood ratio can be very difficult or even impossible. By applying the so-called “likelihood ratio trick,” approximations of the likelihood ratio may be computed using clever parametrizations of neural network-based classifiers. A number of different neural network setups can be defined to satisfy this procedure, each with varying performance in approximating the likelihood ratio when using finite training data. We present a series of empirical studies detailing the performance of several common loss functionals and parametrizations of the classifier output in approximating the likelihood ratio of two univariate and multivariate Gaussian distributions as well as simulated high-energy particle physics datasets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Small angle scattering of diblock copolymers profiled by machine learning

We outline a machine learning strategy for quantitively determining the conformation of AB-type diblock copolymers with excluded volume effects using small angle scattering. Complemented by computer simulations, a correlation matrix connecting conformations of different copolymers according to their scattering features is established on the mathematical framework of a Gaussian process, a multivariate extension of the familiar univariate Gaussian distribution. We show that the relevant conformational characteristics of copolymers can be probabilistically inferred from their coherent scattering cross sections without any restriction imposed by model assumptions. This work not only facilitates the quantitative structural analysis of copolymer solutions but also provides the reliable benchmarking for the related theoretical development of scattering functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Seismic refraction tracks porosity generation and possible CO 2 production at depth under a headwater catchment

Significance To understand groundwater in weathered bedrock aquifers, we explore (bio)geochemical reactions using geophysical measurements. The result leads to a conceptual model for the three-dimensional distribution of geochemical alteration in the subsurface—well beyond the typical approach of inferring (bio)geochemical reactions in the subsurface from pits, boreholes, and outcrops. With this geophysical technique we discovered the prevalence of gas beneath the water table at this site. This geophysical viewing of the subsurface highlights patterns of water movement, reactions of clays, and microbial and abiotic gas-producing reactions recorded in the subsurface and thus illuminates storage, flow, and reactions of groundwater in bedrock systems. Protecting the groundwater resource beneath our feet will rely on such enhanced capacities to see into the subsurface.

58 GEOSCIENCES↗

DOE OSTI2022

CO 2 fertilization of terrestrial photosynthesis inferred from site to global scales

Significance The magnitude of the CO 2 fertilization effect on terrestrial photosynthesis is uncertain because it is not directly observed and is subject to confounding effects of climatic variability. We apply three well-established eco-evolutionary optimality theories of gas exchange and photosynthesis, constraining the main processes of CO 2 fertilization using measurable variables. Using this framework, we provide robust observationally inferred evidence that a strong CO 2 fertilization effect is detectable in globally distributed eddy covariance networks. Applying our method to upscale photosynthesis globally, we find that the magnitude of the CO 2 fertilization effect is comparable to its in situ counterpart but highlight the potential for substantial underestimation of this effect in tropical forests for many reflectance-based satellite photosynthesis products.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Calibrating Bayesian generative machine learning for Bayesiamplification

Recently, combinations of generative and Bayesian deep learning have been introduced in particle physics for both fast detector simulation and inference tasks. These neural networks aim to quantify the uncertainty on the generated distribution originating from limited training statistics. The interpretation of a distribution-wide uncertainty however remains ill-defined. We show a clear scheme for quantifying the calibration of Bayesian generative machine learning models. For a Continuous Normalizing Flow applied to a low-dimensional toy example, we evaluate the calibration of Bayesian uncertainties from either a mean-field Gaussian weight posterior, or Monte Carlo sampling network weights, to gauge their behaviour on unsteady distribution edges. Well calibrated uncertainties can then be used to roughly estimate the number of uncorrelated truth samples that are equivalent to the generated sample and clearly indicate data amplification for smooth features of the distribution.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Measurements of the thermal and ionization state of the intergalactic medium during the cosmic afternoon

We perform the first measurement of the thermal and ionization state of the intergalactic medium (IGM) across 0.9 < z < 1.5 using 301 Ly α absorption lines fitted from 12 archival Hubble Space Telescope Space Telescope Imaging Spectrograph quasar spectra. We employ the machine-learning-based inference method that uses joint Doppler parameter–column density (⁠b-N HI ⁠) distributions obtained from Ly α forest decomposition. Our results show that the Γ HI photoionization rates, ⁠, agree with recent ultraviolet background synthesis models, with log(Γ HI /s -1 ) = $-11.79^{+0.18}_{-0.15}$, $-11.98^{+0.09}_{-0.09}$⁠, and $-12.32^{+0.10}_{-0.12}$⁠, at z = 1.4, 1.2, and 1, respectively. We obtain the IGM temperature at the mean density, T 0 ⁠, and the adiabatic index, γ⁠, as [log(T 0 /K), γ] = $[4.13^{+0.12}_{-0.10}, 1.34^{+0.10}_{-0.15}]$, $[3.79^{+0.11}_{-0.11}, 1.70^{+0.09}_{-0.09}]$, and $[4.12^{+0.15}_{-0.25}, 1.34^{+0.21}_{-0.26}]$ at z = 1.4⁠, 1.2, and 1. Our measurements of T 0 at z = 1.4 and 1.2 are consistent with the trend predicted from previous z < 3 temperature measurements and theoretical expectations, where the IGM cools down after $He\tiny{II}$ reionization in the absence of any non-standard heating. However, our T 0 measurement at z = 1 unexpectedly high IGM temperature. Given the relatively large uncertainty in these measurements, where σ T$_0$ ~ 5000 K, mostly emanating from the limited size of our data set, we cannot conclude whether the IGM cools down as expected. Lastly, we generate mock data sets to test the constraining power of future measurement with larger data sets. The results demonstrate that, with redshift path-length Δz ~ 2 for each redshift bin, three times the current data set, we can constrain the T 0 of IGM within 1500 K, which would be sufficient to constrain the IGM thermal history at z < 1.5 conclusively.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Using Community Science to Reveal the Global Chemogeography of River Metabolomes

River corridor metabolomes reflect organic matter (OM) processing that drives aquatic biogeochemical cycles. Recent work highlights the power of ultrahigh-resolution mass spectrometry for understanding metabolome composition and river corridor metabolism. However, there have been no studies on the global chemogeography of surface water and sediment metabolomes using ultrahigh-resolution techniques. Here, we describe a community science effort from the Worldwide Hydrobiogeochemistry Observation Network for Dynamic River Systems (WHONDRS) consortium to characterize global metabolomes in surface water and sediment that span multiple stream orders and biomes. We describe the distribution of key aspects of metabolomes including elemental groups, chemical classes, indices, and inferred biochemical transformations. We show that metabolomes significantly differ across surface water and sediment and that surface water metabolomes are more rich and variable. We also use inferred biochemical transformations to identify core metabolic processes shared among surface water and sediment. Finally, we observe significant spatial variation in sediment metabolites between rivers in the eastern and western portions of the contiguous United States. Our work not only provides a basis for understanding global patterns in river corridor biogeochemical cycles but also demonstrates that community science endeavors can enable global research projects that are unfeasible with traditional research models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

NASA’s Pandora SmallSat Mission: Simulating the Impact of Stellar Photospheric Heterogeneity and Its Correction

Stellar photospheric heterogeneity is a dominant astrophysical systematic impacting exoplanet transmission spectroscopy. NASA’s Pandora SmallSat Mission is designed to address this challenge through contemporaneous visible-band photometry and near-infrared spectroscopy of exoplanet host stars. Here, we present an end-to-end simulation study quantifying Pandora’s ability to infer stellar photospheric properties and correct stellar contamination using out-of-transit observations. We construct eight representative stellar activity scenarios and generate 160 simulated Pandora datasets, incorporating time-dependent stellar spectra, instrument response, and noise. Given accurate models, Bayesian retrievals of joint visible photometry (0.4–0.7 μm) and near-infrared spectroscopy (0.9–1.6 μm, R ≈ 120) recover photospheric temperatures with typical uncertainties of ≈30 K, with no significant bias. Models with two spectral components (i.e., a quiescent photosphere and spots) are strongly favored in 95% of cases; one-component models are preferred when true spot filling factors fall below a detection threshold of ≈0.3%. We propagate the true and inferred stellar parameters to compute true, inferred, and residual contamination signals under physically motivated spot geometries. For simple spot distributions, contamination signals of 10 2 –10 3 ppm are reduced to ≲10 ppm—well below Pandora’s expected transmission spectroscopy precision (30–100 ppm). For more complex spot distributions, geometric degeneracies limit deterministic corrections, leaving residual contamination at the 10 3 ppm level that must be mitigated using additional constraints, such as spot-crossing events and joint stellar–planetary retrievals of transmission spectra. These results define regimes in which stellar contamination can be corrected from stellar observations alone and show how Pandora stellar observations can identify cases where additional information is required.

Astronomy and AstroPhysics↗

NASA NTRS1975

Skin friction reduction in supersonic flow by injection through slots, porous sections and combinations of the two

An experimental study of skin friction reduction in a Mach 3.0 air steam with gaseous injection through a tangential slot, a porous wall section, and combinations of the two was conducted. The primary data obtained were wall shear values measured directly with a floating element balance and also inferred from Preston Tube measurements. Detailed profiles at several axial stations, wall pressure distributions and schlieren photographs are presented. The data indicate that a slot provides the greatest skin friction reduction in comparison with a reference flat plate experiment. The porous wall section arrangement suffers from an apparent roughness-induced rise in skin friction at low injection rates compared to the flat plate. The combination schemes demonstrated a potential for gain.

Schetz, J. A.↗

NASA NTRS1980

Galaxies and far-infrared emission

The far-infrared luminosities of the central few hundred parsecs of many galaxies may exceed by more than an order of magnitude the amount expected from late-type stars. However, for the M82, NGC 253, NGC 1068 and several other galaxies studied in the present paper, the inferred mass-to-luminosity ratios are within the limits expected for stellar distributions containing early-type stars.

Telesco, C. M.↗

NASA NTRS1982

Precipitating electron energy flux and auroral zone conductances - An empirical model

Data from the low energy electron (LEE) experiments on the Atmosphere Explorer C and D satellites have been used to determine the average global distribution of the energy flux of precipitating auroral electrons and their average energy for different levels of geomagnetic activity. Measurements from the Atmosphere Explorer unified abstract file (15-s resolution) have been binned according to invariant latitude (in the range 50-90 deg), magnetic local time, and geomagnetic activity as measured by the Kp and auroral electrojet (AE) indices, separately. Bin-averaged values of precipitating energy flux and average energy have been calculated, and a smoothing algorithm used to reduce stochastic variations in the raw data. The results indicate that, for the parameters studied, the AE inces does a superior job of ordering the data with regard to geomagnetic activity. The global distribution of the auroral enhancement porition of the Pedersen and Hall conductances were inferred from the data by means of an empirical fit to detailed energy deposition calculations.

Spiro, R. W.↗

NASA NTRS1984

The eccentric Saturnian ringlets at 1.29 R(s) and 1.45 R(s)

The shapes and kinematics of the Titan and Maxwell ringlets of Saturn's C ring are studied. The ringlets are narrow and eccentric, with mean widths of about 25 km for Titan and abut 64 km for Maxwell, and with eccentricities of order 10 to the -4th. They have sharp edges on a scale of about 1 km, normal optical depths of roughly 0.5-2.0, normal optical depth of the surrounding region, and positive linear width-radius relations. The Titan ringlet is the only feature whose dynamics appears to be completely determined by an external satellite; the kinematics of the Maxwell ringlet are determined solely by Saturn's nonspherical gravity field. The comparatively large measured optical depths and large inferred mass extinction coefficients for the ringlets suggest an environment and particle size distribution different from the remainder of the C ring and presumably caused by the mechanism responsible for ring confinement.

Porco, C.↗

NASA NTRS1988

Geodetic measurement of deformation in California

The very long baseline interferometry (VLBI) measurements made in the western U.S. since 1979 as part of the NASA Crustal Dynamics Project provide discrete samples of the temporal and spatial deformation field. The interpretation of the VLBI-derived rates of deformation requires an examination of geologic information and more densely sampled ground-based geodetic data. In the first two of three related studies embodying this thesis triangulation and trilateration data measured on two regional networks are processed, one in the central Mojave Desert and one in the Coast Ranges east of the San Andreas fault. At the spatial scales spanned by these local geodetic networks, auxiliary geologic and geophysical data have been utilized to examine the relation between measured incremental strain and the accommodation of strain seen in local geological structures, strain release in earthquakes, and principal stress directions inferred from in situ measurements. In the third study, VLBI data from stations distributed across the Pacific - North American plate boundary zone in the western United States are processed. The VLBI data have been used to constrain the integrated rate of deformation across portions of the continental plate boundary in California and to provide a tectonic framework to interpret regional geodetic and geologic studies.

Sauber, Jeanne Marie↗

NASA NTRS1989

Measurements of CH4, N2O, CO, H2O and O3 in the middle atmosphere by the ATMOS experiment on Spacelab 3

The volume mixing ratios of five minor gases (CH4, N2O, CO, H2O, and O3) were retrieved through the middle atmosphere from the analysis of 0.01/cm resolution infrared solar occultation spectra recorded near 28 N and 48 S latitudes with the ATMOS (Atmospheric Trace Molecule Spectroscopy) instrument, flown on board Spacelab 3. The results, which constitute the first simultaneous observations of continuous profiles through the middle atmosphere for these gases, are in general agreement with reported measurements from ground, balloon and satellite-based instruments for the same seasons. In detail, the vertical profiles of these gases show the effects of the upper and middle atmospheric transport patterns dominant during the season of these observations. The profiles inferred at different longitudes around 28 N suggest a near-uniform zonal distribution of these gases. Although based on fewer observations, the sunrise occultation measurements point to a larger variability in the vertical distribution of these gases at 48 S.

Gunson, M. R.↗

NASA NTRS1991

Titan's atmosphere from Voyager infrared observations. III - Vertical contributions of hydrocarbons and nitriles near Titan's north pole

Voyager 1 IR spectra have been used to infer the Titan north polar region minor stratospheric constituents' temperature structure and vertical distribution. The mixing ratios of the species C4H2, C2H6, C3H4, HCN, HC3N, and C2N2 increase with altitude, implying upper stratosphere (and higher) formation regions. When compared with abundances obtained near the equator, it is found that the HC3N and C2N2 nitriles, together with such hydrocarbons as C2H4, C3H4, and C4H2, are substantially enhanced over the north polar region. A factor-of-2 (minimum) depletion of CO2 relative to the equator is noted; it is judged that current photochemical models are inadequate bases for interpretation of these observations.

Coustenis, A.↗

NASA NTRS1995

Coronal gas in the Galactic halo: ORFEUS observations of NGC 346 #1

We present high resolution (lambda/delta lambda = 3000) observations of the Small Magellanic Cloud (SMC) star NGC 346 #1 near the O VI resonance doublet (1031.9, 1037.6 A). The data were collected with the Berkeley extreme/far ultraviolet (EUV/FUV) spectrometer in the ORFEUS telescope aboard the space platform Astro-SPAS during the missiom of space shuttle Discovery flown in September 1993. The O VI features shows broad absorption centered near nu(sub LSR) is approximately equal to +140 km/sec. This is almost certainly associated with the OB cluster NGC 346 itself, which also shows deep absorption at Si IV and C IV at comparable velocities. An absorption feature corresponding to O VI near nu(sub LSR) = -230 km/sec is present in our data, but this feature is caused by contamination from a second star, probably an early B-type main sequence star at lower standard of rest (LSR) velocity, which is also present in the 20 min circular aperture. Between these velocity extrema lies one broad feature (b is approximately equal 70 km/sec) or multiple narrower features, with a combined column density of about 1.4 x 10(exp 14)/sq cm. Assuming an exponential distribution of O VI with the in-plane density of Jenkins, we infer a scale height, H(sub 0), of no more than approximately equal 1.2 kpc toward NGC 346 #1. Our O VI column density is about a factor of 4 below the predictions of cooling fountain models, but our low scale height is consistent with more recent predictions.

Hurwitz, M.↗

NASA NTRS1999

A Multipole Expansion Method for Analyzing Lightning Field Changes

Changes in the surface electric field are frequently used to infer the locations and magnitudes of lightning-caused changes in thundercloud charge distributions. The traditional procedure is to assume that the charges that are effectively deposited by the flash can be modeled either as a single point charge (the Q model) or a point dipole (the P model). The Q model has four unknown parameters and provides a good description of many cloud-to-ground (CG) flashes. The P model has six unknown parameters and describes many intracloud (IC) discharges. In this paper we introduce a new analysis method that assumes that the change in the cloud charge can be described by a truncated multipole expansion, i.e., there are both monopole and dipole terms in the unknown source distribution, and both terms are applied simultaneously. This method can be used to analyze CG flashes that are accompanied by large changes in the cloud dipole moment and complex IC discharges. If there is enough information content in the measurements, the model can also be generalized to include quadrupole and higher order terms. The parameters of the charge moments are determined using a dme-dimensional grid search in combination with a linear inversion, and because of this, local minima in the error function and the associated solution ambiguities are avoided. The multipole method has been tested on computer-simulated sources and on natural lightning at the NASA Kennedy Space Center and U.S. Air Force Eastern Range.

Koshak, William J.↗

NASA NTRS1998

A Multipole Expansion Method for Analyzing Lightning Field Changes

Changes in the surface electric field are frequently used to infer the locations and magnitudes of lightning-caused changes in thundercloud charge distributions. The traditional procedure is to assume that the charges that are effectively deposited by the flash can be modeled either as a single point charge (the Q-model) or a point dipole (the P-model). The Q-model has 4 unknown parameters and provides a good description of many cloud-to-ground (CG) flashes. The P-model has 6 unknown parameters and describes many intracloud (IC) discharges. In this paper, we introduce a new analysis method that assumes that the change in the cloud charge can be described by a truncated multipole expansion, i.e., there are both monopole and dipole terms in the unknown source distribution, and both terms are applied simultaneously. This method can be used to analyze CG flashes that are accompanied by large changes in the cloud dipole moment and complex IC discharges. If there is enough information content in the measurements, the model can also be generalized to include quadrupole and higher order terms. The parameters of the charge moments are determined using a 3-dimensional grid search in combination with a linear inversion, and because of this, local minima in the error function and the associated solution ambiguities are avoided. The multipole method has been tested on computer simulated sources and on natural lightning at the NASA Kennedy Space Center and USAF Eastern Range.

Koshak, William J.↗