Search NASA⌕ Search

SEARCH · Search NASA

Results for “Statistical Learning”

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

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Resolving turbulent magnetohydrodynamics: a hybrid operator-diffusion framework

We present a hybrid machine learning framework that combines physics-informed neural operators (PINOs) with score-based generative diffusion models to simulate the full spatio-temporal evolution of two-dimensional, incompressible, resistive magnetohydrodynamic turbulence across a broad range of Reynolds numbers (Re). The framework leverages the equation-constrained generalization capabilities of PINOs to predict coherent, low-frequency dynamics, while a conditional diffusion model stochastically corrects high-frequency residuals, enabling accurate modeling of fully developed turbulence. Trained on a comprehensive ensemble of high-fidelity simulations with Re ϵ {100, 250, 500, 750, 1000, 3000, 10000}, the approach achieves state-of-the-art accuracy in regimes previously inaccessible to deterministic surrogates. At Re = 1000 and 3000, the model faithfully reconstructs the full spectral energy distributions of both velocity and magnetic fields late into the simulation, capturing non-Gaussian statistics, intermittent structures, and cross-field correlations with high fidelity. At extreme turbulence levels (Re = 10 000), it remains the first surrogate capable of recovering the high-wavenumber evolution of the magnetic field, preserving large-scale morphology and enabling statistically meaningful predictions.

Diffusion-Integrated Neural Operators↗
NASA NTRS2010

The Applied Meteorology Unit: Nineteen Years Successfully Transitioning Research into Operations for America's Space Program

The Applied Meteorology Unit (AMU) provides technology transition and technique development to improve operational weather support to the Space Shuttle and the entire American space program. The AMU is funded and managed by NASA and operated by a contractor that provides five meteorologists with a diverse mix of advanced degrees, operational experience, and associated skills including data processing, statistics, and the development of graphical user interfaces. The AMU's primary customers are the U.S. Air Force 45th Weather Squadron at Patrick Air Force Base, the National Weather Service Spaceflight Meteorology Group at NASA Johnson Space Center, and the National Weather Service Melbourne FL Forecast Office. The AMU has transitioned research into operations for nineteen years and worked on a wide range of topics, including new forecasting techniques for lightning probability, synoptic peak winds,.convective winds, and summer severe weather; satellite tools to predict anvil cloud trajectories and evaluate camera line of sight for Space Shuttle launch; optimized radar scan strategies; evaluated and implemented local numerical models; evaluated weather sensors; and many more. The AMU has completed 113 projects with 5 more scheduled to be completed by the end of 2010. During this rich history, the AMU and its customers have learned many lessons on how to effectively transition research into operations. Some of these lessons learned include collocating with the operational customer and periodically visiting geographically separated customers, operator submitted projects, consensus tasking process, use of operator primary advocates for each project, customer AMU liaisons with experience in both operations and research, flexibility in adapting the project plan based on lessons learned during the project, and incorporating training and other transition assistance into the project plans. Operator involvement has been critical to the AMU's remarkable success and many awards from NASA, the National Weather Association, and two citations from the Navy's Center of Excellence for Best Manufacturing Practices. This paper will present the AMU's proven methods and explain how they may be applied by other organizations to effectively transition research into operations.

Madura, John T.↗
NASA NTRS2002

Integrating NASA Dryden Research Endeavors into the Teaching-Learning of Mathematics in the K-12 Classroom via the WWW

The primary goal of this project was to continue populating the currently existing web site developed in 1998 in conjunction with the NASA Dryden Flight Research Center and California Polytechnic State University, with more mathematics lesson plans and activities that K-12 teachers, students, home-schoolers, and parents could access. All of the activities, while demonstrating some mathematical topic, also showcase the research endeavors of the NASA Dryden Flight Research Center. The website is located at: http://daniel.calpoly.edu/~dfrc/Robin. The secondary goal of this project was to share the web-based activities with educators at various conferences and workshops. To address the primary goal of this project, over the past year, several new activities were posted on the web site and some of the existing activities were enhanced to contain more video clips, photos, and materials for teachers. To address the project's secondary goal, the web-based activities were showcased at several conferences and workshops. Additionally, in order to measure and assess the outreach impact of the web site, a link to the web site hitbox.com was established in April 2001, which allowed for the collection of traffic statistics against the web site (such as the domains of visitors, the frequency of visitors to this web site, etc.) Provided is a description of some of the newly created activities posted on the web site during the project period of 2001-2002, followed by a description of the conferences and workshops at which some of the web-based activities were showcased. Next is a brief summary of the web site's traffic statistics demonstrating its worldwide educational impact, followed by a listing of some of the awards and accolades the web site has received.

Ward, Robin A.↗
DOE OSTI2026

Learning turbulent flows with generative models for super resolution and sparse flow reconstruction

Neural operators are promising surrogates for dynamical systems but when trained with standard L 2 losses they tend to oversmooth fine-scale turbulent structures. Here, we show that combining operator learning with generative modeling overcomes this limitation. We consider three practical turbulent-flow challenges where conventional neural operators fail: spatio-temporal super-resolution, forecasting, and sparse flow reconstruction. For Schlieren jet super-resolution, an adversarially trained neural operator (adv-NO) reduces the energy-spectrum error by 15 × while preserving sharp gradients at neural operator-like inference cost. For 3D homogeneous isotropic turbulence, adv-NO trained on only 160 timesteps from a single trajectory forecasts accurately for five eddy-turnover times and offers 114 × wall-clock speed-up at inference than the baseline diffusion-based forecasters, enabling near-real-time rollouts. For reconstructing cylinder wake flows from highly sparse Particle Tracking Velocimetry-like inputs, a conditional generative model infers full 3D velocity and pressure fields with correct phase alignment and statistics. These advances enable accurate reconstruction and forecasting at low compute cost, bringing near-real-time analysis and control within reach in experimental and computational fluid mechanics.

Fluid dynamics↗
DOE OSTI2025

Emulation of the calculations of final r -process abundance patterns with a neural network

This work explores the construction of a fast emulator for the calculation of the final pattern of nucleosynthesis in the rapid neutron capture process (the r-process). An emulator is built using a feed-forward artificial neural network (ANN). We train the ANN with nuclear data and relative abundance patterns. We take as input the β-decay half-lives and the one-neutron separation energy of the nuclei in the rare-earth region. The output is the final isotopic abundance pattern. In this work, we focus on the nuclear data and abundance patterns in the rare-earth region to reduce the dimension of the input and output space. We show that the ANN can capture the effect of the changes in the nuclear physics inputs on the final r-process abundance pattern in the adopted astrophysical conditions. We employ the deep ensemble method to quantify the prediction uncertainty of the neural network emulator. The emulator achieves a speed-up by a factor of about 20 000 in obtaining a final abundance pattern in the rare-earth region. The emulator may be utilized in statistical analyses such as uncertainty quantification, inverse problems, and sensitivity analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Site-specific Design Case Study for Wet Waste Hydrothermal Liquefaction and Biocrude Upgrading to Hydrocarbon Fuels

Hydrothermal liquefaction (HTL) is a thermal process that converts wet biomass to renewable hydrocarbon fuel blendstocks (i.e., renewable naphtha, renewable diesel, and sustainable aviation fuel (SAF)). It can utilize a wide range of pure and blended wet feedstocks, including sewage sludge from water resource recovery facilities (WRRF), food and agriculture wastes, algae, fats, oils and greases (FOG) and blends of dry and wet wastes/feedstocks. Historically, techno-economic analysis (TEA) and annual state of technology (SOT) assessments with standard economic assumptions used by the Bioenergy Technologies Office (BETO) were conducted for the wet waste HTL pathway leveraging experimental data collected from Pacific Northwest National Laboratory’s (PNNL) continuous flow reactor systems. The objective of the SOT assessment has been to guide and track progress of BETO’s HTL research and development (R&D) toward reduced cost and greenhouse gas (GHG) emissions for the pathway. However, gaps exist between BETO’s traditional SOT updates and the needs of key external stakeholders that – if addressed – will accelerate technology adoption. This Business Case Study aims to bridge this gap by providing an updated design, TEA, and LCA based on PNNL’s FY23 R&D with added analyses and information that provide enhanced relevance for stakeholders of the HTL technology. This includes specific siting, regional wet waste resource inventory and transportation cost analyses, fuel market information, sustainable fuel policy impacts, economic metrics of net present value (NPV) and internal rate of return (IRR), greenhouse gas (GHG) emissions analysis, and statistical analysis of cost and technical uncertainties of the HTL plant design. The study focuses on the “Detroit combined statistical area (CSA)” region for siting of a wet waste HTL plant adjacent to the Great Lakes Water Authority (GLWA) facility with guidance from industry participants. Regional resource and siting analyses were conducted to identify feedstock availability, scale, and cost, as well as a beneficial site location. TEA with detailed rigorous capital cost estimation for the specific site application was conducted to evaluate the key economic metrics of most value to industrial partners. These include total capital investment, operating costs, minimum fuel selling price (MFSP) of the biocrude and fuel blendstock, and NPV and internal rate of return IRR with sustainable fuel credits. Life cycle analysis was conducted to evaluate the supply chain greenhouse gas (GHG) emissions for the wet waste HTL process as compared with petroleum derived diesel. This study is also informed by years of R&D and process de-risking learnings and was conducted with a basic engineering HTL plant design and costing that akin to a “first-of-a-kind” plant economics. This differs from our conventional “nth plant ” SOT assessments. Specifically, the HTL process model has been updated with more operationally reliable methods for feed heating and phase separations. Further, we have implemented additional spare equipment for redundancy, a more rigorous installed equipment cost estimation approach, and additional costs associated with feed formatting and delivery, building, piping and site development. An Excel-based cost sheet based on the basic engineering design is also released alongside the report that allows users to conduct customized TEA with their own feed composition and financial assumptions.

09 BIOMASS FUELS↗
DOE OSTI2026

Predictive models of the genetic bases underlying budding yeast fitness in multiple environments

Abstract The ability of organisms to adapt and survive depends on the effects of genes and the environment on fitness. However, the multigenic nature of fitness and genotype-by-environment interactions hinder our understanding of the genetic basis of fitness. Here, we established fitness prediction models for 35 environments using machine learning and existing fitness data and different genetic variant types for a Saccharomyces cerevisiae population. Models revealed that the predictive ability of genetic variants varied across environments, with copy number variants explaining the majority of fitness variation in most cases. Model interpretation showed that different variant types identified distinct gene sets associated with predictive variants. These gene sets were significantly enriched in experimentally validated genes affecting fitness in only a subset of environments, indicating that many genes influencing fitness remain unexplored. Notably, non-experimentally validated genes were more important than validated ones for fitness predictions. Gene contributions to predictions were both isolate- and environment-dependent, pointing to gene-by-gene and gene-by-environment interactions. Furthermore, models uncovered experimentally validated and novel candidate genetic interactions for a well-characterized stress, the fungicide benomyl. These findings highlight the feasibility of identifying the genetic basis of fitness by using different genetic variant types and offer novel targets for future functional analysis.

DNA copy number variations↗
DOE OSTI2026

Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives

Thermodynamics is a science concerning the state of a system, whether it is stable, metastable, or unstable, when interacting with its surroundings. The combined law of thermodynamics derived by Gibbs about 150 years ago laid the foundation of thermodynamics. In Gibbs combined law, the entropy production due to internal processes was not included, and the 2nd law was thus practically removed from the Gibbs combined law, so it is only applicable to systems under equilibrium, thus commonly termed as equilibrium or Gibbs thermodynamics. Gibbs further derived the classical statistical thermodynamics in terms of the probability of configurations in a system in the later 1800's and early 1900's. With the quantum mechanics (QM) developed in 1920's, the QM-based statistical thermodynamics was established and connected to classical statistical thermodynamics at the classical limit as shown by Landau in the 1940's. In 1960's the development of density functional theory (DFT) by Kohn and co-workers enabled the QM prediction of properties of the ground state of a system. On the other hand, the entropy production due to internal processes in non-equilibrium systems was studied separately by Onsager in 1930's and Prigogine and co-workers in the 1950's. In 1960's to 1970's the digitization of thermodynamics was developed by Kaufman in the framework of the CALculation of PHAse Diagrams (CALPHAD) modeling of individual phases with internal degrees of freedom. CALPHAD modeling of thermodynamics and atomic transport properties has enabled computational design of complex materials in the last 50 years. Our recently termed zentropy theory integrates DFT and statistical mechanics through the replacement of the internal energy of each individual configuration by its DFT-predicted free energy. The zentropy theory is capable of accurately predicting the free energy of individual phases, transition temperatures and properties of magnetic and ferroelectric materials with free energies of individual configurations solely from DFT-based calculations and without fitting parameters, and is being tested for other phenomena including superconductivity, quantum criticality, and black holes. Those predictions include the singularity at critical points with divergence of physical properties, negative thermal expansion, and the strongly correlated physics. Furthermore, those individual configurations may thus be considered as the genomic building blocks of individual phases in the spirit of the materials genome®. This has the potential to shift the paradigm of CALPHAD modeling from being heavily dependent on experimental inputs to becoming fully predictive with inputs solely from DFT-based calculations and machine learning models built on those calculations and existing experimental data through newly developed and future open-source tools. Furthermore, through the combined law of thermodynamics including the internal entropy production, it is shown that the kinetic coefficient matrix of independent internal processes is diagonal with respect to the conjugate potentials in the combined law, and the cross phenomena that the phenomenological Onsager flux and reciprocal relationships are due to the dependence of the conjugate potential of a molar quantity on nonconjugate molar quantities and other potentials, which can be predicted by the zentropy theory and CALPHAD modeling.

42 ENGINEERING↗
DOE OSTI2026

Data from: "Towards CONUS-Wide ML-Augmented Conceptually-Interpretable Modeling of Catchment-Scale Precipitation-Storage-Runoff Dynamics"

This data package was generated to support the manuscript “Towards CONUS-Wide Machine Learning-Augmented Conceptually Interpretable Modeling of Catchment-Scale Precipitation-Storage-Runoff Dynamics.” It provides input files, model outputs, plotting data, scripts, notebooks, and documentation used to develop, evaluate, and reproduce Mass-Conserving Perceptron (MCP)-based hydrologic modeling experiments across 513 selected Catchment Attributes and Meteorology for Large-sample Studies in the United States (CAMELS-US) basins. The files are organized by modeling component and analysis purpose, including rainfall–runoff experiments, snow module experiments, coupled hydrologic-snow experiments, Long Short-Term Memory (LSTM) benchmark results, model skill metrics, initialization and epoch records, cell-state normalization files, Akaike Information Criterion (AIC)-based model comparison files, and data used to generate manuscript figures. Tabular files can be opened using standard spreadsheet software or Python/R data-analysis tools. Python scripts, Jupyter notebooks, and selected MATLAB scripts are included for model execution, postprocessing, plotting, and statistical analysis. Quality assurance and quality control were conducted through the source-data selection and modeling workflow. Meteorological forcing, streamflow, and static catchment attributes were derived from the CAMELS-US dataset, and snow water equivalent data were derived from the University of Arizona (UA) Snow Water Equivalent dataset. Selected basins and time periods were screened during the associated research workflow to avoid missing observations or poor-quality cases. Static geospatial features were processed primarily using Quantum Geographic Information System (QGIS) and Geospatial Data Abstraction Library (GDAL) workflows. Additional details are provided in the associated manuscript and documentation.

ESS-DIVE CSV File Formatting Guidelines Reporting ↗
NASA NTRS2024

Digital Lunar Exploration Sites (DLES) Terrain Crafting

Humans will soon be returning to the surface of the Moon with NASA’s Artemis program. The Artemis program is an international collaboration that will consist of a complex series of space systems and missions to explore the lunar surface and pave the way for the future exploration of Mars. NASA and its partners rely heavily on simulation for lighting and navigation studies as well as training astronauts, flight controllers, and mission support staff. The NASA Exploration Systems Simulations (NExSyS) team in the Simulation and Graphics Branch (ER7) in the Engineering Directorate at NASA’s Johnson Space Center has built up many simulation products to support this effort, one of which is the Digital Lunar Exploration Sites (DLES). DLES is a collection of products used to simulate and render the lunar surface in a digital environment. We discussed and presented an overview of the DLES products at the 2022 IEEE Aerospace Conference in Big Sky, MT with a paper titled "Digital Lunar Exploration Sites". This “DLES Terrain Crafting” paper will expand on the information previously provided in “DLES” paper and dive deeper into the details of the terrain crafting process and the toolsets used to support this task. The best digital data currently available of the lunar surface is provided by the Lunar Reconnaissance Orbiter (LRO). Its Lunar Orbiter Laser Altimeter (LOLA) achieves an impressive resolution of 5m per pixel at the Lunar South Pole (LSP) and can generate datasets covering a large continuous region near the LSP. There are a few additional methods, such as Shape from Shading which can infer higher resolution data (up to 1m per pixel) from the LRO Narrow Angle Camera (NAC) images. However, surface-based simulations require higher-resolution data, and this paper will discuss the process of enhancing the terrain to meet that need. The process begins with capturing statistical data of craters in the regions of interest using images provided by the LRO NAC. This data is then used to scatter artificial features which are not captured in the truth data, resulting in an enhanced DEM with a much higher resolution of 20cm per pixel. Many tools were built up to assist in the creation of these artificial Digital Elevation Models (DEM), which this paper will discuss in detail. DEMs themselves are a very powerful representation of a planetary surface, and many operations and tools can utilize the data they contain. This paper includes a description of the rendering of the lunar surface in a graphics engine, generation of contact patches to simulate tire to ground interaction, and ray tracing utilities to model Line of Sight (LOS) interactions with the terrain. This paper will also explore some new tool sets currently under development which aim to utilize Machine Learning (ML) to assist in the identification of craters from LRO NAC imagery. While this is not a novel idea, the NExSyS team is developing a unique approach which may result in more robust identification of crater characteristics.

Artemis↗
DOE OSTI2026

Biopolymer-Templated Titania Film Formation for Nanostructured Coatings Revealed by Machine Learning-Supported Time-Resolved Analysis

This study presents a machine learning approach to derive the film formation of biopolymer-templated titania nanostructures during spray deposition, in combination with in situ grazing-incidence small-angle X-ray scattering (GISAXS). A neural network trained on synthetic GISAXS data directly predicts domain-size distributions from experimental two-dimensional scattering patterns, capturing the full kinetics of nanostructure evolution with high temporal resolution. The predictions reveal hierarchical size distributions and periodic growth features, consistent with layer-by-layer spray deposition and validated by complementary scanning electron microscopy (SEM) imaging. Quantitative comparison with conventional parametric GISAXS fits shows good qualitative agreement, with systematic differences explained by domain-shape assumptions and resolved by applying a geometric scaling factor. Simulated SEM-like surfaces derived from neural network outputs reproduce the porous, foam-like nanoscale morphology observed experimentally, reinforcing the method’s credibility. This integrated approach enables real-time, nondestructive, statistically averaged monitoring of bulk nanostructure development in functional coatings, offering a scalable methodology to accelerate the characterization and process control of sustainably manufactured nanostructured titania films for energy-related applications such as photocatalysis and photovoltaics.

Heger, JulianEliah↗
DOE OSTI2025

SOC Microstructural Property Estimator

This pre-trained ML model is a tool that uses basic compositional parameters for porous solid oxide cell (SOC) electrodes - the phase fractions and mean particle/pore diameters – as inputs and uses them to estimate additional electrochemical performance parameters: active (i.e., connected) TPB density, all tortuosity factors, and phase pair specific interfacial areas. The electrode is assumed to be composed of two solid phases and a pore phase. The property calculations are performed using neural network regression models trained on a large bank of synthetic electrode microstructural data that NETL has generated using the program DREAM3D (that bank is also hosted on EDX: https://edx.netl.doe.gov/dataset/soc-synthetic-microstructure-bank). This means the generated parameters are based on training from actual measured properties from 3D microstructures, not estimated from geometric simplifications. This tool was developed and is intended to replace percolation theory calculations in models that use hypothetical electrode properties. An example use case would be running SOC performance simulations across a parametric sweep of electrode designs (e.g., varying phase fractions and particle sizes) and assessing how it impacts the electrochemical performance of the SOC. Within the parameter space of the training data (statistics of that parameter space is provided in the readme file), this model achieves sub-5% mean absolute percent errors, an order of magnitude less error than percolation theory across the same parameter space. However, be aware that this tool was developed with parametric simulations in mind, and users are encouraged to assess accuracy for their own specific use case rather than taking accuracy metrics at face value. More info, including a usage guide, is in the included readme file. This tool should be cited with the DOI number provided.

Electrode Microstructure↗
NASA NTRS2004

The Search for Young Planetary Systems And the Evolution of Young Stars

The Space Interferometer Mission (SIM) will provide a census of planetary systems by con- ducting a broad survey of 2,000 stars that will be sensitive to the presence of planets with masses as small as approx. 15 Earth masses (1 Uranus mass) and a deep survey of approx. 250 of the nearest, stars with a mass limit of approx.3 Earth masses. The broad survey will include stars spanning a wide range of ages, spectral types, metallicity, and other important parameters. Within this larger context, the Young Stars and Planets Key Project will study approx. 200 stars with ages from 1 Myr to 100 Myr to understand the formation and dynamical evolution of gas giant planets. The SIM Young Stars and Planets Project will investigate both the frequency of giant planet formation and the early dynamical history of planetary systems. We will gain insight into how common the basic architecture of our solar system is compared with recently discovered systems with close-in giant planets by examining 200 of the nearest (less than 150 pc) and youngest (1-100 Myr) solar-type stars for planets. The sensitivity of the survey for stars located 140 pc away is shown in the planet mass-separation plane. We expect to find anywhere from 10 (assuming that only the presently known fraction of stars. 5-7%, has planets) to 200 (all young stars have planets) planetary systems. W-e have set our sensitivity threshold to ensure the detection of Jupiter-mass planets in the critical orbital range of 1 to 5 AU. These observations, when combined with the results of planetary searches of mature stars, will allow us to test theories of planetary formation and early solar system evolution. By searching for planets around pre-main sequence stars carefully selected to span an age range from 1 to 100 Myr, we will learn a t what epoch and with what frequency giant planets are found at the water-ice snowline where they are expected to form. This will provide insight into the physical mechanisms by which planets form and migrate from their place of birth, and about their survival rate. With these data in hand, we will provide data, for the first time, on such important questions as: What processes affect the formation and dynamical evolution of planets? When and where do planets form? What is initial mass distribution of planetary systems around young stars? How might planets be destroyed? What is the origin of the eccentricity of planetary orbits? What is the origin of the apparent dearth of companion objects between planets and brown dwarfs seen in mature stars? The observational strategy is a compromise between the desire to extend the planetary mass function as low as possible and the essential need to build up sufficient statistics on planetary occurrence. About half of the sample will be used to address the "where" and "when" of planet formation. We will study classical T Tauri stars (cTTs) which have massive accretion disks and post- accretion, weak-lined T Tauri stars (wTTs). Preliminary estimates suggest the sample will consist of approx. 30% cTTs and approx. 70% wTTs, driven in part by the difficulty of making accurate astrometric measurements toward objects with strong variability or prominent disks.

Beichman, Charles A.↗
DOE OSTI2025

Modeling the Behavior of Complex Aqueous Electrolytes Using Machine Learning Interatomic Potentials: The Case of Sodium Sulfate

Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are limited by short accessible time and length scales whereas classical force fields struggle with accuracy. Herein, we explore the structure and thermodynamics of complex monovalent-divalent ion pairs using Na 2 SO 4 (aq) as a case study by applying a machine learning interatomic potential (MLIP) trained on density functional theory (DFT) data. Our MLIP-based approach reproduces key bulk properties such as density and radial distribution functions of water. We provide the hydration structure of the sodium and sulfate ions in the 0.1–2 M concentration range and the one-dimensional and two-dimensional potentials of mean force for the sodium–sulfate ion pairing at the low concentration limit (0.1 M), which are inaccessible to DFT. At low concentrations, the sulfate ion is strongly solvated, leading to the stabilization of solvent-separated ion pairs over contact ion pairs. Minimum energy pathway analysis revealed that coordinating two sodium ions with a sulfate ion is a multistep process whereby the sodium ions coordinate to the sulfate ion sequentially. Finally, we demonstrate that MLIPs allow the study of solvated ions beyond simple monovalent pairs with DFT-level accuracy in their low concentration limit (0.1 M) via statistically converged properties from ns-long simulations.

anions↗
DOE OSTI2026

MINERvA s Open Data Product: A First for Neutrino Data Preservation

Access to information on neutrino nucleus interactions is critical to the success of all neutrino oscillation experiments. MINERvA's rich dataset covers a range of energies and nuclei unique amongst experiments, and as such is critical to the community in building the important shared knowledge needed to unravel the mysteries of the neutrino. In particular, its dataset provides the greatest statistical coverage in in the range of neutrino energies pertinent for DUNE until DUNE's near detector begins operation. Historically, such significant datasets in neutrino physics have been preserved primarily through their published results. While meaningful and useful, this limits the ability to explore the data to its fullest extent as new perspectives continue to form. MINERvA has undertaken a major effort to break this trend and preserve its data in a format to be as analyzable as possible from outside the collaboration. This has culminated in the officially-released MINERvA Open Data Product for the community to take advantage of and utilize. Maintaining direct access to the dataset in an analyzable form will allow new insights to continue to be extracted indefinitely. This talk will cover the contents of this product, the information included (and excluded), the tools provided to utilize the product effectively, the support MINERvA intends to provide in its use, and some lessons learned through the process.

Last, David [Rochester U.] (ORCID:0000000245147183↗
DOE OSTI2024

Patch2Self2: Self-supervised Denoising on Coresets via Matrix Sketching

Diffusion MRI (dMRI) non-invasively maps brain white matter yet necessitates denoising due to low signal-to-noise ratios. Patch2Self (P2S) employing self-supervised techniques and regression on a Casorati matrix effectively denoises dMRI images and has become the new de-facto standard in this field. P2S however is resource intensive both in terms of running time and memory usage as it uses all voxels (n) from all-but-one held-in volumes (d-1) to learn a linear mapping Phi : \mathbb R ^ n x(d-1) \mapsto \mathbb R ^ n for denoising the held-out volume. The increasing size and dimensionality of higher resolution dMRI acquisitions can make P2S infeasible for large-scale analyses. This work exploits the redundancy imposed by P2S to alleviate its performance issues and inspect regions that influence the noise disproportionately. Specifically this study makes a three-fold contribution: (1) We present Patch2Self2 (P2S2) a method that uses matrix sketching to perform self-supervised denoising. By solving a sub-problem on a smaller sub-space so called coreset we show how P2S2 can yield a significant speedup in training time while using less memory. (2) We present a theoretical analysis of P2S2 focusing on determining the optimal sketch size through rank estimation a key step in achieving a balance between denoising accuracy and computational efficiency. (3) We show how the so-called statistical leverage scores can be used to interpret the denoising of dMRI data a process that was traditionally treated as a black-box. Experimental results on both simulated and real data affirm that P2S2 maintains denoising quality while significantly enhancing speed and memory efficiency achieved by training on a reduced data subset.

Fadnavis, Shreyas↗
DOE OSTI2026

High-Performance Semiempirical Excited-State Molecular Dynamics Powered by Graphics Processing Units

Here, this Letter introduces excited-state molecular dynamics in PYSEQM, a GPU-accelerated semiempirical quantum chemistry engine implemented in PyTorch. The new module enables Born–Oppenheimer molecular dynamics (BOMD) using configuration-interaction singles and random phase approximation for excited states, allowing long trajectories and large statistical ensembles to be simulated efficiently on a single GPU. We also implement an extended Lagrangian excited-state BOMD (XL-ESMD) scheme that propagates auxiliary electronic variables, enabling relaxed ground and excited-state convergence thresholds without compromising energy conservation. The excited-state BOMD implementation scales smoothly from small chromophores to a nearly 900-atom dendrimer (taking 6.5 s per MD step). PYSEQM also supports batched execution, allowing many geometries or trajectories to be evaluated in a single GPU launch, substantially increasing throughput and making ensemble-based protocols routine. As a demonstration, we compute absorption, emission, and infrared spectra from trajectories propagated on the ground and first excited states. The XL-ESMD scheme yields identical spectra at significantly lower computational cost, establishing the role of extended Lagrangian based dynamics for efficient excited-state BOMD simulations. Beyond raw performance, PYSEQM’s PyTorch foundation provides automatic differentiation for forces, efficient GPU batching, and seamless interfacing with machine learning models. These capabilities position PYSEQM as a practical platform for machine learning-augmented excited-state dynamics and lay the foundation for future data-driven nonadiabatic excited-state dynamics modeling of ultrafast spectroscopic probes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Adaptive Client Selection in Federated Learning: A Network Anomaly Detection Use Case

Federated Learning (FL) has become a ubiquitous approach for training machine learning models on decentralized data, addressing the myriad privacy concerns inherent in traditional centralized methods. However, the efficiency of FL depends on effective client selection and robust privacy preservation mechanisms. Inadequate client selection may lead to suboptimal model performance, while insufficient privacy measures risk exposing sensitive data. This paper proposes a client selection framework for FL that integrates differential privacy and fault tolerance. Our adaptive approach dynamically adjusts the number of selected clients based on model performance and system constraints, ensuring privacy through calibrated noise addition. We evaluate our method on a network anomaly detection use case using the UNSW-NB15 and ROAD datasets. Results show up to a 7% increase in accuracy and a 25% reduction in training time compared to FedL2P. Moreover, we highlight the trade-offs between privacy budgets and model performance, with higher privacy budgets reducing noise and improving accuracy. Our fault tolerance mechanism, while causing a slight performance drop, enhances robustness to client failures. Statistical validation using Mann-Whitney U tests confirms the significance of these improvements (p < 0.05).

Marfo, William [University of Texas at El Paso,Dep↗