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DOE OSTI2026

Dark Energy Survey Year 3 results: Simulation-based 𝑤CDM inference from weak lensing and galaxy clustering maps with deep learning: Analysis design

Data-driven approaches using deep learning are emerging as powerful techniques to extract non-Gaussian information from cosmological large-scale structure. Here, this work presents the first simulation-based inference (SBI) pipeline that combines weak lensing and galaxy clustering maps in a realistic Dark Energy Survey Year 3 (DES Y3) configuration and serves as preparation for a forthcoming analysis of the survey data. We develop a scalable forward model based on the CosmoGridV1 suite of N-body simulations to generate over one million self-consistent mock realizations of DES Y3 at the map level. Leveraging this large dataset, we train deep graph convolutional neural networks on the full survey footprint in spherical geometry to learn low-dimensional features that approximately maximize mutual information with target parameters. These learned compressions enable neural density estimation of the implicit likelihood via normalizing flows in a ten-dimensional parameter space spanning cosmological 𝑤CDM, intrinsic alignment, and linear galaxy bias parameters, while marginalizing over baryonic, photometric redshift, and shear bias nuisances. To ensure robustness, we extensively validate our inference pipeline using synthetic observations derived from both systematic contaminations in our forward model and independent Buzzard galaxy catalogs. Our forecasts yield significant improvements in cosmological parameter constraints, achieving 2−3× higher figures of merit in the 𝛺 𝑚 − 𝑆 8 plane relative to our implementation of baseline two-point statistics and effectively breaking parameter degeneracies through probe combination. These results demonstrate the potential of SBI analyses powered by deep learning for upcoming Stage-IV wide-field imaging surveys.

Thomsen, A. [Zurich, ETH] (ORCID:0000000203099021)↗

DOE OSTI2020

On the Solution of ℓ 0 -Constrained Sparse Inverse Covariance Estimation Problems

The sparse inverse covariance matrix is used to model conditional dependencies between variables in a graphical model to fit a multivariate Gaussian distribution. Estimating the matrix from data are well known to be computationally expensive for large-scale problems. Sparsity is employed to handle noise in the data and to promote interpretability of a learning model. Although the use of a convex ℓ 1 regularizer to encourage sparsity is common practice, the combinatorial ℓ 0 penalty often has more favorable statistical properties. In this paper, we directly constrain sparsity by specifying a maximally allowable number of nonzeros, in other words, by imposing an ℓ 0 constraint. Here, we introduce an efficient approximate Newton algorithm using warm starts for solving the nonconvex ℓ 0 -constrained inverse covariance learning problem. Numerical experiments on standard data sets show that the performance of the proposed algorithm is competitive with state-of-the-art methods.

$\ell_0$-Constrained↗

DOE OSTI2021

Molecular dynamics simulation of metallic Al–Ce liquids using a neural network machine learning interatomic potential

Al-rich Al-Ce alloys have the possibility of replacing heavier steel and cast-irons for use in high-temperature applications. Knowledge about the structures and properties of Al-Ce alloys at liquid state is vital for optimizing the manufacture process to produce desired allows. However, reliable molecular dynamics simulation of Al-Ce alloy systems remains a great challenge due to the lack of accurate Al-Ce interatomic potential. In this work, an artificial neural network (ANN) deep machine learning (ML) method is used to develop a reliable interatomic potential for Al-Ce alloy. Ab initio molecular dynamics (AIMD) simulation data on Al-Ce liquid with small unit cell (~200 atoms) and on the known Al-Ce crystalline compounds are collected to train the interatomic potential using ANN-ML. The obtained ANN-ML model reproduces well the energies, forces, and atomic structure of Al 90 Ce 10 liquid and crystalline phases of Al-Ce compounds in comparison with ab initio results. The developed ANN-ML potential is applied in molecular dynamics simulations to study the structures and properties of metallic Al 90 Ce 10 liquid, which would provide useful insight for guiding experimental process to produce desired Al-Ce allows.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1984

Statistical analysis and use of the VAS radiance data

Special radiosonde soundings at 75 km spacings and 3 hour intervals provided an opportunity to learn more about mesoscale data and storm-environment interactions. Relatively small areas of intense convection produce major changes in surrounding fields of thermodynamic, kinematic, and energy variables. The Red River Valley tornado outbreak was studied. Satellite imagery and surface data were used to specify cloud information needed in the radiative heating/cooling calculations. A feasibility study for computing boundary layer winds from satellite-derived thermal data was completed. Winds obtained from TIROS-N retrievals compared very favorably with corresponding values from concurrent rawisonde thermal data, and both sets of thermally-derived winds showed good agreements with observed values.

Fuelberg, H. E.↗

DOE OSTI2020

Effects of cluster expansion on the locations of phase transition boundary as a first step to quantify uncertainty in first principles statistical mechanics framework

Predicting phase diagrams from first principle calculations eliminates the need of tedious experimental trials and errors. Fully automating first principle phase diagram calculations without any sort of human intervention has been a long daunting task and troubling scientific communities for decades. This grand problem remains not fully resolved, largely due to the vastly high-dimensional parameter space associated with density functional theory, cluster expansion, lattice Monte Carlo, and the substantial uncertainty propagating through a set of complex simulations. As a first step to tackle this grand problem, we reported a first demonstration of how sensitive phase boundary locations can be to various cluster expansion fittings and input DFT training data. To the best knowledge of the authors, this study reported the first ever attempt to quantify uncertainty in first principles statistical mechanics framework. In addition, a semi-automated phase transition detection algorithm has been devised in this paper to deal with the associated statistical errors and uncertainties from Monte Carlo method and its predecessor DFT calculations and cluster expansions. This algorithm has been applied in a classical cluster expansion Mg-Cd binary alloy system to detect phase transitions at various locations of phase diagram using different cluster expansions to demonstrate its predictive power and quantify uncertainties. The results suggested that using Chebyshev basis function shifted the transition locations toward the dilute solid solution phase and expanded the phase stability of concentrated ordered phases to wider composition range. The addition of perturbed defect configurations into training data set lowered the order-disorder transition temperature to be away from true transition temperature, suggesting the transition nature is indeed configurational disorder dominated rather than defect assisted. Finally, we found that the weighting has negligible effect on the transition locations, except for the case of using Chebyshev basis function to fit all non-weighted configurations that can be susceptible to Monte Carlo sampling hysteresis.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Exact representations of many-body interactions with restricted-Boltzmann-machine neural networks

Restricted Boltzmann machines (RBMs) are simple statistical models defined on a bipartite graph which have been successfully used in studying more complicated many-body systems, both classical and quantum. In this work, we exploit the representation power of RBMs to provide an exact decomposition of many-body contact interactions into one-body operators coupled to discrete auxiliary fields. This construction generalizes the well known Hirsch's transform used for the Hubbard model to more complicated theories such as pionless effective field theory in nuclear physics, which we analyze in detail. Finally, we also discuss possible applications of our mapping for quantum annealing applications and conclude with some implications for RBM parameter optimization through machine learning.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Network Modeling of Complex Data Sets

We demonstrate a selection of network and machine learning techniques useful in the analysis of complex datasets, including 2-way similarity networks, Markov clustering, enrichment statistical networks, FCROS differential analysis, and random forests. We demonstrate each of these techniques on the Populus trichocarpa gene expression atlas.

Jones, Piet C.↗

DOE OSTI2025

Evaluating Cloud Properties at Scott Base: Comparing Ceilometer Observations With ERA5, JRA55, and MERRA2 Reanalyses Using an Instrument Simulator

This study compares CL51 ceilometer observations made at Scott Base, Antarctica, with statistics from the ERA5, JRA55, and MERRA2 reanalyses. To enhance the comparison we use a lidar instrument simulator to derive cloud statistics from the reanalyses which account for instrumental factors. The cloud occurrence in the three reanalyses is slightly overestimated above 3 km, but displays a larger underestimation below 3 km relative to observations. Unlike previous studies, we see no relationship between relative humidity and cloud occurrence biases, suggesting that the cloud biases do not result from the representation of moisture. We also show that the seasonal variation of cloud occurrence and cloud fraction, defined as the vertically integrated cloud occurrence, are small in both the observations and the reanalyses. We also examine the quality of the cloud representation for a set of weather states derived from ERA5 surface winds. The variability associated with grouping cloud occurrence based on weather state is much larger than the seasonal variation, highlighting weather state is a strong control of cloud occurrence. All the reanalyses continue to display underestimates below 3 km and overestimates above 3 km for each weather state. But the variability in ERA5 statistics matches the changes in the observations better than the other reanalyses. We also use a machine learning scheme to estimate the quantity of supercooled liquid water cloud from the ceilometer observations. Ceilometer low-level supercooled liquid water cloud occurrences are considerably larger than values derived from the reanalyses, further highlighting the poor representation of low-level clouds in the reanalyses.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Measurement of the depth of maximum of air-shower profiles with energies between 10 18.5 and 10 20 eV using the surface detector of the Pierre Auger Observatory and deep learning

We report an investigation of the mass composition of cosmic rays with energies from 3 to 100 EeV ( 1 EeV = 10 18 eV ) using the distributions of the depth of shower maximum X max . The analysis relies on ∼ 50 , 000 events recorded by the surface detector of the Pierre Auger Observatory and a deep-learning-based reconstruction algorithm. Above energies of 5 EeV, the dataset offers a 10-fold increase in statistics with respect to fluorescence measurements at the Observatory. After cross-calibration using the fluorescence detector, this enables the first measurement of the evolution of the mean and the standard deviation of the X max distributions up to 100 EeV. Our findings are threefold: (i) The evolution of the mean logarithmic mass toward a heavier composition with increasing energy can be confirmed and is extended to 100 EeV. (ii) The evolution of the fluctuations of X max toward a heavier and purer composition with increasing energy can be confirmed with high statistics. We report a rather heavy composition and small fluctuations in X max at the highest energies. (iii) We find indications for a characteristic structure beyond a constant change in the mean logarithmic mass, featuring three breaks that are observed in proximity to the ankle, instep, and suppression features in the energy spectrum. Published by the American Physical Society 2025

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1991

Collected Notes on the Workshop for Pattern Discovery in Large Databases

These collected notes are a record of material presented at the Workshop. The core data analysis is addressed that have traditionally required statistical or pattern recognition techniques. Some of the core tasks include classification, discrimination, clustering, supervised and unsupervised learning, discovery and diagnosis, i.e., general pattern discovery.

Buntine, Wray↗

NASA NTRS1995

Earth-space links and fade-duration statistics

In recent years, fade-duration statistics have been the subject of several experimental investigations. A good knowledge of the fade-duration distribution is important for the assessment of a satellite communication system's channel dynamics: What is a typical link outage duration? How often do link outages exceeding a given duration occur? Unfortunately there is yet no model that can universally answer the above questions. The available field measurements mainly come from temperate climatic zones and only from a few sites. Furthermore, the available statistics are also limited in the choice of frequency and path elevation angle. Yet, much can be learned from the available information. For example, we now know that the fade-duration distribution is approximately lognormal. Under certain conditions, we can even determine the median and other percentiles of the distribution. This paper reviews the available data obtained by several experimenters in different parts of the world. Areas of emphasis are mobile and fixed satellite links. Fades in mobile links are due to roadside-tree shadowing, whereas fades in fixed links are due to rain attenuation.

Davarian, Faramaz↗

NASA NTRS1996

Earth-Space Links and Fade-Duration Statistics

Davarian, Faramaz↗

NASA NTRS2000

A simulator for evaluating methods for the detection of lesion-deficit associations

Although much has been learned about the functional organization of the human brain through lesion-deficit analysis, the variety of statistical and image-processing methods developed for this purpose precludes a closed-form analysis of the statistical power of these systems. Therefore, we developed a lesion-deficit simulator (LDS), which generates artificial subjects, each of which consists of a set of functional deficits, and a brain image with lesions; the deficits and lesions conform to predefined distributions. We used probability distributions to model the number, sizes, and spatial distribution of lesions, to model the structure-function associations, and to model registration error. We used the LDS to evaluate, as examples, the effects of the complexities and strengths of lesion-deficit associations, and of registration error, on the power of lesion-deficit analysis. We measured the numbers of recovered associations from these simulated data, as a function of the number of subjects analyzed, the strengths and number of associations in the statistical model, the number of structures associated with a particular function, and the prior probabilities of structures being abnormal. The number of subjects required to recover the simulated lesion-deficit associations was found to have an inverse relationship to the strength of associations, and to the smallest probability in the structure-function model. The number of structures associated with a particular function (i.e., the complexity of associations) had a much greater effect on the performance of the analysis method than did the total number of associations. We also found that registration error of 5 mm or less reduces the number of associations discovered by approximately 13% compared to perfect registration. The LDS provides a flexible framework for evaluating many aspects of lesion-deficit analysis.

NASA Program Biomedical Research and Countermeasur↗

DOE OSTI2024

Review of Hazards and Accidentology of an Integrated Energy Systems to Nuclear Power Plant Safety

With the interconnectivity of industrial processes in a nuclear integrated energy system (IES) the primary issue becomes the safety of the nuclear power plant (NPP). The industrial processes being supported are assumed to have been in colocation prior to the addition of an NPP. Do the hazards from each process reach beyond the perimeter of the plant to affect the NPP? This paper reviews hazards and accident statistics from processes in an IES as a first step to answer this question. Hazards and accidentology discussed cover hydrogen, ammonia, syngas, methanol, synthetic fuels, and oil refineries. They include mainly fire, explosion, and toxicity in varying degrees. Historical accident statistics are given whenever available, and accident causes are evaluated and ranked based on their frequencies. Lessons learned from previous accidents are presented. Future work will focus on utilizing the data collected for accidentology of the industrial processes to perform Failure Modes and Effects Analysis and analyze the impacts of additional hazards on the colocated existing nuclear power plant or newly built advanced nuclear reactor. The analysis will provide the frequency and consequence of external events that can affect the NPP.

08 - HYDROGEN↗

DOE OSTI2022

Unsupervised Machine Learning for Exploratory Data Analysis of Exoplanet Transmission Spectra

Abstract Transit spectroscopy is a powerful tool for decoding the chemical compositions of the atmospheres of extrasolar planets. In this paper, we focus on unsupervised techniques for analyzing spectral data from transiting exoplanets. After cleaning and validating the data, we demonstrate methods for: (i) initial exploratory data analysis, based on summary statistics (estimates of location and variability); (ii) exploring and quantifying the existing correlations in the data; (iii) preprocessing and linearly transforming the data to its principal components; (iv) dimensionality reduction and manifold learning; (v) clustering and anomaly detection; and (vi) visualization and interpretation of the data. To illustrate the proposed unsupervised methodology, we use a well-known public benchmark data set of synthetic transit spectra. We show that there is a high degree of correlation in the spectral data, which calls for appropriate low-dimensional representations. We explore a number of different techniques for such dimensionality reduction and identify several suitable options in terms of summary statistics, principal components, etc. We uncover interesting structures in the principal component basis, namely well-defined branches corresponding to different chemical regimes of the underlying atmospheres. We demonstrate that those branches can be successfully recovered with a K-means clustering algorithm in a fully unsupervised fashion. We advocate for lower-dimensional representations of the spectroscopic data in terms of the main principal components, in order to reveal the existing structure in the data and quickly characterize the chemical class of a planet.

Matchev, Konstantin T. (ORCID:0000000341829096)↗

NASA NTRSDate not supplied

Building a Real-Time Flood Prediction Model for Improving Early Warning Systems in Ellicott City, Maryland

As flood events in the United States grow in frequency and intensity, the use of applied remote sensing analyses is increasingly necessary for effective flood monitoring and warning systems. The NASA DEVELOP National Program partnered with the local government of Howard County, Maryland, to investigate the use of machine learning for advanced flood risk detection, and to test the feasibility of integrating this approach into the county’s flood early warning system. To strengthen the efforts of the Howard County Office of Emergency Management (OEM), the project developed a statistical model capable of hindcasting the two severe flash flood events that devastated Ellicott City and transitioned to a ‘Long Short-Term Memory’ based sequence-to-sequence deep learning model with 8-hour forecast capability. The team combined data inputs from public sources including river and precipitation gauges, NASA and NOAA Earth observations, and numerical weather model products using scripts written in the Google Colaboratory Python scripting environment. In addition to designing the deep learning architecture, the team trained and tested the model, and evaluated its performance using Nash-Sutcliffe Efficiency. The final product, the Sequentially Trained Real-time EstimAted Model (STREAM) predicts stage height for the Hudson Branch gauge in Ellicott City using data products available in near real-time, including the High-Resolution Rapid Refresh model’s accumulated precipitation forecasts supplemented by stream gauge data from the OEM and the U.S. Geological Survey. STREAM was incorporated into an online dashboard in a user-friendly interface capable of triggering the alarms that initiate emergency response protocols up to 8 hours in advance of a predicted severe flood event. The project demonstrated the potential for the integration of open data and Earth observations into a flood risk forecasting tool capable of informing near real-time decision making.

NASA DEVELOP↗

DOE OSTI2022

Modeling Flow and Transport in Fractured Rock using Machine Learning [Slides]

Fractured systems in the subsurface play a role in many natural and engineered applications such as geologic carbon sequestration, hydraulic fracturing and underground nuclear test detection. Structural information (fracture size, orientation, etc.) plays a key role in governing the dominant physics for these systems but can only be known statistically. Traditional modeling approaches either ignore or idealize structural information at these larger scales because we lack a computational framework that utilizes it in its entirety. The work presented here integrates computational physics, machine learning and graph theory to make a paradigm shift from computationally intensive high-fidelity models to coarse-scale graphs without loss of critical structural information. We exploit the underlying discrete structure of fracture networks in systems considering flow through fractures and fracture propagation. We demonstrate that compact graph representations require significantly fewer degrees of freedom (dof) to capture micro-fracture information and further accelerate these models with Machine Learning.

58 GEOSCIENCES↗

DOE OSTI2021

RapidEELS: machine learning for denoising and classification in rapid acquisition electron energy loss spectroscopy

Recent advances in detectors for imaging and spectroscopy have afforded in situ, rapid acquisition of hyperspectral data. While electron energy loss spectroscopy (EELS) data acquisition speeds with electron counting are regularly reaching 400 frames per second with near-zero read noise, signal to noise ratio (SNR) remains a challenge owing to fundamental counting statistics. In order to advance understanding of transient materials phenomena during rapid acquisition EELS, trustworthy analysis of noisy spectra must be demonstrated. In this study, we applied machine learning techniques to denoise high frame rate spectra, benchmarking with slower frame rate “ground truths”. The results provide a foundation for reliable use of low SNR data acquired in rapid, in-situ spectroscopy experiments. Such a tool-set is a first step toward both automation in microscopy as well as use of these methods to interrogate otherwise poorly understood transformations.

36 MATERIALS SCIENCE↗