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DOE OSTI2025

Functional protein mining with conformal guarantees

Molecular structure prediction and homology detection offer promising paths to discovering protein function and evolutionary relationships. However, current approaches lack statistical reliability assurances, limiting their practical utility for selecting proteins for further experimental and in-silico characterization. To address this challenge, we introduce a statistically principled approach to protein search leveraging principles from conformal prediction, offering a framework that ensures statistical guarantees with user-specified risk and provides calibrated probabilities (rather than raw ML scores) for any protein search model. Our method (1) lets users select many biologically-relevant loss metrics (i.e. false discovery rate) and assigns reliable functional probabilities for annotating genes of unknown function; (2) achieves state-of-the-art performance in enzyme classification without training new models; and (3) robustly and rapidly pre-filters proteins for computationally intensive structural alignment algorithms. Our framework enhances the reliability of protein homology detection and enables the discovery of uncharacterized proteins with likely desirable functional properties.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Using the Monte Carlo Method to Evaluate the Reliability of Screening Multifamily Housing for Radon

When screening for radon in a multifamily housing complex using a fixed sample density (e.g., testing 1 in 10 (10%) or 1 in 4 units (25%)), the statistical confidence is dependent upon the assumed elevated radon frequency. For example, testing 25% of units in a complex estimated to have eight units with elevated radon levels will provide 90% confidence. However, if it is assumed that, in the same complex, there are only three units with elevated radon levels, the confidence drops to around 58% for the same sample density. Furthermore, in the previous example, if elevated radon levels are not found during the screening, all that can be stated is that the screening provides 90% confidence that there are no more than seven units in the complex with elevated radon levels. To more fully illustrate this uncertainty, ten separate multifamily housing radon data sets with 1 to 10 units with radon levels ≥4 pCi/L (Table 1) were selected for analysis using the Monte Carlo statistical method. Unlike other mathematically based statistical approaches, the Monte Carlo statistical method relies on repeated analysis of randomly selected data. from a 100% sampled complex at various sample densities. Success for each simulation is defined as finding at least one unit with elevated radon levels. In this statistical method, confidence in the overarching conclusion can be greatly enhanced by repeating the simulated screening hundreds or even thousands of times. For this study, each of the ten data sets was simulated 1,000 times. For each simulation, the data set was randomized three times before the fixed percentage of data was selected.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

NASA NTRS1998

Analysis of Information Content in High-Spectral Resolution Sounders using Subset Selection Analysis

In this paper, we summarize the results of the sensitivity analysis and data reduction carried out to determine the information content of AIRS and IASI channels. The analysis and data reduction was based on the use of subset selection techniques developed in the linear algebra and statistical community to study linear dependencies in high dimensional data sets. We applied the subset selection method to study dependency among channels by studying the dependency among their weighting functions. Also, we applied the technique to study the information provided by the different levels in which the atmosphere is discretized for retrievals and analysis. Results from the method correlate well with intuition in many respects and point out to possible modifications for band selection in sensor design and number and location of levels in the analysis process.

Velez-Reyes, Miguel↗

NASA NTRS1981

Selection of the Australian indicator region

Each Australian state was examined for the availability of LANDSAT data, area, yield, and production characteristics, statistics, crop calendars, and other ancillary data. Agrophysical conditions that could influence labeling and classification accuracies were identified in connection with the highest producing states as determined from available Australian crop statistics. Based primarily on these production statistics, Western Australia and New South Wales were selected as the wheat indicator region for Australia. The general characteristics of wheat in the indicator region, with potential problems anticipated for proportion estimation are considered. The varieties of wheat, the diseases and pests common to New South Wales, and the wheat growing regions of both states are examined.

Reed, C. R.↗

DOE OSTI2021

The galaxy–halo connection of emission-line galaxies in IllustrisTNG

ABSTRACT We employ the hydrodynamical simulation IllustrisTNG-300-1 to explore the halo occupation distribution (HOD) and environmental dependence of luminous star-forming emission-line galaxies (ELGs) at z ∼ 1. Such galaxies are key targets for current and upcoming cosmological surveys. We select model galaxies through cuts in colour–colour space allowing for a direct comparison with the Extended Baryon Oscillation Spectroscopic Survey and the Dark Energy Spectroscopic Instrument (DESI) surveys and then compare them with galaxies selected based on specific star formation rate (sSFR) and stellar mass. We demonstrate that the ELG populations are twice more likely to reside in lower density regions (sheets) compared with the mass-selected populations and twice less likely to occupy the densest regions of the cosmic web (knots). We also show that the colour-selected and sSFR-selected ELGs exhibit very similar occupation and clustering statistics, finding that the agreement is best for lower redshifts. In contrast with the mass-selected sample, the occupation of haloes by a central ELG peaks at ∼20 per cent. We furthermore explore the dependence of the HOD and the autocorrelation on environment, noticing that at fixed halo mass, galaxies in high-density regions cluster about 10 times more strongly than low-density ones. This result suggests that we should model carefully the galaxy–halo relation and implement assembly bias effects into our models (estimated at ∼4 per cent of the clustering of the DESI colour-selected sample at z = 0.8). Finally, we apply a simple mock recipe to recover the clustering on large scales (r ≳ 1 Mpc h−1) to within 1 per cent by augmenting the HOD model with an environment dependence, demonstrating the power of adopting flexible population models.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1986

Continuum radiation from active galactic nuclei: A statistical study

The physics of the continuum spectrum of active galactic nuclei (AGNs) was examined using a large data set and rigorous statistical methods. A data base was constructed for 469 objects which include radio selected quasars, optically selected quasars, X-ray selected AGNs, BL Lac objects, and optically unidentified compact radio sources. Each object has measurements of its radio, optical, X-ray core continuum luminosity, though many of them are upper limits. Since many radio sources have extended components, the core component were carefully selected out from the total radio luminosity. With survival analysis statistical methods, which can treat upper limits correctly, these data can yield better statistical results than those previously obtained. A variety of statistical tests are performed, such as the comparison of the luminosity functions in different subsamples, and linear regressions of luminosities in different bands. Interpretation of the results leads to the following tentative conclusions: the main emission mechanism of optically selected quasars and X-ray selected AGNs is thermal, while that of BL Lac objects is synchrotron; radio selected quasars may have two different emission mechanisms in the X-ray band; BL Lac objects appear to be special cases of the radio selected quasars; some compact radio sources show the possibility of synchrotron self-Compton (SSC) in the optical band; and the spectral index between the optical and the X-ray bands depends on the optical luminosity.

Isobe, T.↗

DOE OSTI2026

Electron Neutrino Selection for Neutrino Oscillation Searches in the SBN Program

The Short- Baseline Neutrino (SBN) Pprogram at Fermilab employs a near detector, SBND, and a far detector, ICARUS, to search for baseline-dependent changes to the measure muon neutrino disappearance and electron neutrino appearance and disappearance from the muon neutrino-dominated Booster Neutrino Beam flux. The use of the same liquid argon time projection chamber (LArTPC) technology in both detectors and the same neutrino beam enables a systematically well-constrained oscillation measurement, by leveraging the high statistics of O(10 million) neutrino interactions expected at SBND through 2027 to constrain flux and cross-section systematics. In this poster, we present high-statistics, high-purity electron neutrino selections in SBND and ICARUS and related electron shower energy calibration measurements in SBND enabled by the SPINE deep learning-based particle reconstruction framework. Furthermore, we discuss how these samples can enable high sensitivity to '3+1' sterile neutrino oscillations in a combined fit accounting for systematic uncertainties and correlations.

Oza, Nupur [Nevis Labs, Columbia U.; Columbia U.]↗

DOE OSTI2024

ICARUS at the Short-Baseline Neutrino Program: First Results

First results from ICARUS experiment are presented at FNAL. The selection of nu_mu CC events with 1muon+ N Protons from BNB targeted at numu disappearance analysis is presented for a subset of the collected statistics, , compared with MC predictions. A similar selection of nu_mu CC events 1muon+ N Protons + 0 pions in the NuMI beam aiming at the neutrino-Argon cross section measurement is also presented, together with a control sideband requiring in addition at least a pion candidate. Finally the result of a BSM search for a new particle decaying into two muons is also presented, showing no evidence within the studied sample of new physics.

43 PARTICLE ACCELERATORS↗

DOE OSTI2026

Full-stack Quantification of Variability in Predicting Ion Transport Properties using Machine-learned Interatomic Potentials

Machine-learned interatomic potentials (MLIPs) have become the state-of-the-art for performing accurate, scalable molecular dynamics (MD) simulations. It is therefore crucial to understand and quantify the reliability of MLIPs for downstream property predictions. Uncertainty in predicted properties can arise from limitations in first-principles training data, intrinsic MLIP model errors in representing the data, and the statistical noise introduced during subsequent MD simulations. Using ion transport in Li7P3S11 as a case study, we systematically assess the impact of training set size and selection, neural network stochasticity, and MD sampling statistics on predicted diffusivity and activation energy. We find that when using equivariant MLIP architectures with standard MD protocols, uncertainty arising from MD sampling dominates over model-induced errors. In contrast, MLIP errors relative to the underlying first-principles data are consistently minor. Given this, there are two main routes to improving the accuracy of predictions based on MLIP potentials: adopting higher accuracy reference data generation methods, and improving the MD sampling statistics.

36 MATERIALS SCIENCE↗

NASA NTRS1976

Monte Carlo investigation of thrust imbalance of solid rocket motor pairs

The Monte Carlo method of statistical analysis is used to investigate the theoretical thrust imbalance of pairs of solid rocket motors (SRMs) firing in parallel. Sets of the significant variables are selected using a random sampling technique and the imbalance calculated for a large number of motor pairs using a simplified, but comprehensive, model of the internal ballistics. The treatment of burning surface geometry allows for the variations in the ovality and alignment of the motor case and mandrel as well as those arising from differences in the basic size dimensions and propellant properties. The analysis is used to predict the thrust-time characteristics of 130 randomly selected pairs of Titan IIIC SRMs. A statistical comparison of the results with test data for 20 pairs shows the theory underpredicts the standard deviation in maximum thrust imbalance by 20% with variability in burning times matched within 2%. The range in thrust imbalance of Space Shuttle type SRM pairs is also estimated using applicable tolerances and variabilities and a correction factor based on the Titan IIIC analysis.

Sforzini, R. H.↗

NASA NTRS2004

Elemental Composition Variations for Large Dusty and Rocky Regions on Mars Using Gamma-Ray Data from the Mars Odyssey Gamma-Ray Spectrometer

The Gamma-Ray Spectrometer (GRS) on the Mars Odyssey spacecraft has been mapping the elemental composition of the surface materials since June 2002. To study elemental composition variations on the martian surface, seven large regions of Mars were selected: three very dusty ones and four mainly rocky ones. Large regions were used to get good counting statistics on as many gamma-ray peaks as possible from spectrum accumulated by the GRS experiment on Mars Odyssey, including elements with poor counting statistics. Data from TES were used to help select these regions. Gamma-ray peaks for several elements were analyzed. Some results and trends are reported.

Evans, L. G.↗

DOE OSTI2023

The Galaxy–Halo Connection of DESI Luminous Red Galaxies with Subhalo Abundance Matching

Abstract We use subhalo abundance and age distribution matching to create magnitude-limited mock galaxy catalogs at z ∼ 0.43, 0.52, and 0.63 with z -band and 3.4 μ m W 1-band absolute magnitudes and r − z and r − W 1 colors. From these magnitude-limited mocks, we select mock luminous red galaxy (LRG) samples according to the ( r − z )-based (optical) and ( r − W 1)-based (infrared) selection criteria for the LRG sample of the Dark Energy Spectroscopic Instrument (DESI) survey. Our models reproduce the number densities, luminosity functions, color distributions, and projected clustering of the DESI Legacy Surveys that are the basis for DESI LRG target selection. We predict the halo occupation statistics of both optical and IR DESI LRGs at fixed cosmology and assess the differences between the two LRG samples. We find that IR-based SHAM modeling represents the differences between the optical and IR LRG populations better than using the z band and that age distribution matching overpredicts the clustering of LRGs, implying that galaxy color is uncorrelated with halo age in the LRG regime. Both the optical and IR DESI LRG target selections exclude some of the most luminous galaxies that would appear to be LRGs based on their position on the red sequence in optical color–magnitude space. Both selections also yield populations with a nontrivial LRG–halo connection that does not reach unity for the most massive halos. We find that the IR selection achieves greater completeness (≳90%) than the optical selection across all redshift bins studied.

Berti, Angela M. (ORCID:0000000335826649)↗

DOE OSTI2020

Enantioselective Allenoate-Claisen Rearrangement Using Chiral Phosphate Catalysts

Herein we report the first highly enantioselective allenoate-Claisen rearrangement using doubly axially chiral phosphate sodium salts as catalysts. This synthetic method provides access to β-amino acid derivatives with vicinal stereocenters in up to 95% ee. We also investigated the mechanism of enantioinduction by transition state (TS) computations with DFT as well as statistical modeling of the relationship between selectivity and the molecular features of both the catalyst and substrate. The mutual interactions of charge-separated regions in both the zwitterionic intermediate generated by reaction of an amine to the allenoate and the Na + -salt of the chiral phosphate leads to an orientation of the TS in the catalytic pocket that maximizes favorable noncovalent interactions. Crucial arene-arene interactions at the periphery of the catalyst lead to a differentiation of the TS diastereomers. Finally, these interactions were interrogated using DFT calculations and validated through statistical modeling of parameters describing noncovalent interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Responses of women to orthostatic and exercise stresses

The results are presented from a special physiological study of women at the Johnson Space Center in 1976 to 1977. Its purpose was to establish a large (98 subjects) database from normal working women. The data sets are medical historical, clinical, anthropometric, and stress response statistics useful for establishing medical criteria for selecting women astronauts. Stressors were lower body negative pressure and static standing (both orthostatic) and treadmill exercise (ergometric). Data shown are original individual values with analyses and subsets, and statistical summaries and correlations relating to human responses to microgravity. Similarities appear between the characteristics of women in this study and those of women astronauts currently flying in Shuttle crews.

Hoffler, G. W.↗

NASA NTRS1975

Normal probabilities for Vandenberg AFB wind components - monthly reference periods for all flight azimuths, 0- to 70-km altitudes

Vandenberg Air Force Base (AFB), California, wind component statistics are presented to be used for aerospace engineering applications that require component wind probabilities for various flight azimuths and selected altitudes. The normal (Gaussian) distribution is presented as a statistical model to represent component winds at Vandenberg AFB. Head tail, and crosswind components are tabulated for all flight azimuths for altitudes from 0 to 70 km by monthly reference periods. Wind components are given for 11 selected percentiles ranging from 0.135 percent to 99.865 percent for each month. The results of statistical goodness-of-fit tests are presented to verify the use of the Gaussian distribution as an adequate model to represent component winds at Vandenberg AFB.

Falls, L. W.↗

DOE OSTI2019

Biomass Electrochemical Reactor for Upgrading Biorefinery Waste to Industrial Chemicals and Hydrogen

The goal of this project was to develop an electrochemical process for depolymerization of biorefinery lignin to industrial chemicals, most notably as replacements in resins. The project team consisted of Ohio University (lead organization), Hexion, Inc. and Lakehead University. There were six distinct project tasks, consisting of Initial Validation, Development of TiO 2 Nanowire-supported Ni-Co Electrocatalysts, Electrochemical Characterization of TiO 2 Nanowire-supported Ni-Co Electrocatalysts, Development of Electrochemical Flow Reactor for Production of Industrial Chemicals and Hydrogen, Product Formulations and Integrated Biorefinery Analysis. The project was divided into two budget periods. After intermediate validation near the end of Budget Period 1, the project was discontinued. This final report is intended to highlight major project objectives and results. Technical metrics were developed between the project team and the DOE validation team during the initial validation period. Critical technical metrics included conversion of lignin to products and product selectivity. Desired products were low molecular weight aromatic compounds in the 150-300 MW range. We targeted this class of compounds because of their potential to replace petroleum derivatives in resin formulations. Electrochemical oxidation of biorefinery lignin can lead to significant lignin depolymerization and conversion, with >40% of the lignin reacted. However, product stream analysis is extremely difficult. We were not able to adequately quantify the concentration of the primary oxidation products, or to determine with any degree of certainty what the product selectivity was. The project team initially proposed analytical techniques such as GC-MS to identify product distributions. However, due to 1) difficulty in extracting products into an organic phase suitable for GC analysis and 2) the wide range of product compounds with similar structures, GC-MS analysis was difficult to perform. The project team did have some success with NMR spectroscopic analysis, but not enough so to adequately identify product selectivity. By UV-vis spectroscopy and statistical analysis, we were able to confirm achieving the technical milestone for lignin conversion, and achieved at least 40% conversion by the electrochemical oxidation technique. However, we were not able to confirm product selectivity using GC-MS analysis, as originally postulated. Despite these difficulties, we were able to incorporate the product stream into a resin, and observed better resin synthesis behavior using the oxidized lignin versus the unoxidized lignin. However, no resin synthesized with oxidized biorefinery lignin met the commercial standards for resin quality. One potential problem with electrochemical oxidation of biomass is the competing oxygen evolution reaction (OER) at the reactor anode. We observed that, especially at higher anode potentials, the OER can consume up to 50% of the energy input to the system, meaning that much of the energy goes toward generation of an essentially worthless product (O 2 ). However, we also observed that the OER can be avoided almost entirely at lower potentials. These uncertainties made assigning a value to the electrochemical reactor product stream difficult. Any product generated electrochemically would have to be valuable enough to offset the additional cost of electricity incurred, including electricity to run the electrochemical reactor and the additional electricity that must be purchased because some of the lignin (which is currently burned in biorefineries to recover energy) is diverted to the electrochemical reactor. It is not clear at this time whether the product stream has sufficient economic value to offset these additional electricity costs. The two most promising areas for this project in terms of demonstrating economic feasibility are product stream analysis and resin synthesis. In particular, product stream analysis has proven to be difficult. With additional time, we would refine analytical techniques to better understand key product stream characteristics, such as aromatic compound content. Evaluating the product streams in resin synthesis would likely provide more information on the economic value of the product stream. If we could determine that value, then we would be able to better evaluate whether the electrochemical conversion approach is feasible. The details of this work are presented in the following final report. The report is organized into individual tasks for clarity, although all tasks were integrated and many occurred simultaneously.

09 BIOMASS FUELS↗

DOE OSTI2026

Virtual refrigerant charge sensing algorithm for residential CO₂ heat pumps

Natural refrigerants are increasingly adopted in next-generation heat pump systems, among which CO₂ heat pumps have attracted significant attention. However, due to their high operating pressures, the leakage risk is higher, resulting in undercharge conditions and degraded heat pump performance. Thus, developing an accurate refrigerant charge level detection technique is necessary to guarantee safe and efficient operation. Although virtual refrigerant charge (VRC) level calculation algorithms for CO₂ heat pumps exist, they typically rely on empirically selected features without a systematic selection framework, leading to multicollinearity and potential overfitting, which limit their prediction accuracy and generalizability. To address these issues, this study proposes a VRC algorithm framework with a systematic feature selection method that identifies physically meaningful and statistically significant features, and is applied using a residential CO₂ heat pump as a case study. The method is extended from previous work on conventional refrigerants to account for charge behavior in CO₂ gas coolers. The selected features include gas cooler outlet density, evaporator pressure, and superheat temperature. The results demonstrate that the proposed feature selection method significantly improves prediction accuracy compared to existing VRC approaches. A relatively small training dataset (∼30 samples) is sufficient for feature identification and model development. The developed algorithm achieves less than 3% prediction error under both undercharge and overcharge conditions, representing reductions of 46.7% and 35.3% compared to two recent reference VRC algorithms for transcritical CO₂ heat pumps reported in the literature. The proposed algorithm and feature selection method enhance leakage detection capability, facilitate the deployment of CO₂ heat pump systems, and contribute to reduced energy waste and maintenance costs.

Guo, Fangzhou [Lawrence Berkeley National Laborato↗

DOE OSTI2022

Case studies in bias reduction and inference for electronic health record data with selection bias and phenotype misclassification

Electronic health records (EHR) are not designed for population‐based research, but they provide easy and quick access to longitudinal health information for a large number of individuals. Many statistical methods have been proposed to account for selection bias, missing data, phenotyping errors, or other problems that arise in EHR data analysis. However, addressing multiple sources of bias simultaneously is challenging. We developed a methodological framework (R package, SAMBA ) for jointly handling both selection bias and phenotype misclassification in the EHR setting that leverages external data sources. These methods assume factors related to selection and misclassification are fully observed, but these factors may be poorly understood and partially observed in practice. As a follow‐up to the methodological work, we demonstrate how to apply these methods for two real‐world case studies, and we evaluate their performance. In both examples, we use individual patient‐level data collected through the University of Michigan Health System and various external population‐based data sources. In case study (a), we explore the impact of these methods on estimated associations between gender and cancer diagnosis. In case study (b), we compare corrected associations between previously identified genetic loci and age‐related macular degeneration with gold standard external summary estimates. These case studies illustrate how to utilize diverse auxiliary information to achieve less biased inference in EHR‐based research.

60 APPLIED LIFE SCIENCES↗