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DOE OSTI2024

Acceptance criteria for in situ surveillance of MSR materials based on thermally-loaded mechanical test articles

This report describes practices and acceptance test procedures for designing, running, and maintaining a material surveillance program in a future operating molten salt reactor. The programs described here rely on test data from passively actuated mechanical test articles inserted into critical regions of the reactor and periodically removed for out-of-reactor testing. The report defines definite acceptance procedures, based on the results of these tests, to determine whether a component can continue to operate accounting for the accumulation of environmentally-assisted mechanical damage in the component materials to date, and extrapolated out through the next inspection period. Additionally, the report describes work on a software tool implementing many of the surveillance methods and procedures described here and progress on simplified methods for inferring damage accumulation in the test articles, based on out-of-reactor thermal cycling, that do not rely on sophisticated numerical analysis.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Improving Additive Manufactured Component Performance through Multi-Scale Microstructure Simulation and Process Optimization

The purpose of this project was to utilize computational tools to understand the relationships between processing, microstructure, and properties for additively manufactured (AM) aluminum alloys for automotive applications, and to provide an engineering solution for helping to optimize process conditions. The project leverages ORNL developments in computational modeling, including AM process modeling, phase-field based microstructure evolution predictions, and data analytics techniques for mapping process conditions to material outcomes. The project utilized an Al-Cu-Mn-Zr alloy as a model material for studying formation of defects and microstructural features in response to variations in process conditions. Based on both pre-existing experimental data and simulation results, statistical process maps were constructed to identify regions of process space with minimal defect formation and advantageous microstructures and properties. The software tools used for this purpose were successful disseminated to GM, who were able to successful compile the relevant HPC codes within their own computing ecosystem and perform initial calculations to reproduce ORNL results.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Data and scripts from: “Denoising autoencoder for reconstructing sensor observation data and predicting evapotranspiration: noisy and missing values repair and uncertainty quantification”

This data package includes data and scripts from the manuscript “Denoising autoencoder for reconstructing sensor observation data and predicting evapotranspiration: noisy and missing values repair and uncertainty quantification”.The study addressed common challenges faced in environmental sensing and modeling, including uncertain input data, missing sensor observations, and high-dimensional datasets with interrelated but redundant variables. Point-scaled meteorological and soil sensor observations were perturbed with noises and missing values, and denoising autoencoder (DAE) neural networks were developed to reconstruct the perturbed data and further predict evapotranspiration. This study concluded that (1) the reconstruction quality of each variable depends on its cross-correlation and alignment to the underlying data structure, (2) uncertainties from the models were overall stronger than those from the data corruption, and (3) there was a tradeoff between reducing bias and reducing variance when evaluating the uncertainty of the machine learning models.This package includes:(1) Four ipython scripts (.ipynb): “DAE_train.ipynb” trains and evaluates DAE neural networks, “DAE_predict.ipynb” makes predictions from the trained DAE models, “ET_train.ipynb” trains and evaluates ET prediction neural networks, and “ET_predict.ipynb” makes predictions from trained ET models.(2) One python file (.py): “methods.py” includes all user-defined functions and python codes used in the ipython scripts.(3) A “sub_models” folder that includes five trained DAE neural networks (in pytorch format, .pt), which could be used to ingest input data before being fed to the downstream ET models in ‘ET_train.ipynb” or ‘ET_predict.ipynb’.(4) Two data files (.csv). Daily meteorological, vegetation, and soil data is in “df_data.csv”, where “df_meta.csv” contains the location and time information of “df_data.csv”. Each row (index) in “df_meta.csv” corresponds to each row in “df_data.csv”. These data files are formatted to follow the data structure requirements and be directly used in the ipython scripts, and they have been shuffled chronologically to train machine learning models. The meteorological and soil data was collected using point sensors between 2019-2023 at(4.a) Three shrub-dominated field sites in East River, Colorado (named “ph1”, “ph2” and “sg5” in “df_meta.csv”, where “ph1” and “ph2” were located at PumpHouse Hillslopes, and “sg5” was at Snodgrass Mountain meadow) and(4.b) One outdoor, mesoscale, and herbaceous-dominated experiment in Berkeley, California (named “tb” in “df_meta.csv”, short for Smartsoils Testbed at Lawrence Berkeley National Lab).- See "df_data_dd.csv" and "df_meta_dd.csv" for variable descriptions and the Methods section for additional data processing steps. See "flmd.csv" and "README.txt" for brief file descriptions.- All ipython scripts and python files are written in and require PYTHON language software.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Simulation Tools for Characterizing Stress Distribution in Laser Welded Dissimilar Joints

This project focuses on developing a thermo-metallurgical-mechanical modeling method to accurately predict the microstructural evolution and residual stress in laser welding between dissimilar metals, such as HSLA steel and high carbon equivalent (CE) gear steel. The method leverages a comprehensive material database to model the temperature and rate dependent phase transformations, along with their associated effects on material properties, such as thermal expansion and flow stress, throughout the welding process. A key innovation is the incorporation of phase transformation and phase-specific properties, which enhances the accuracy of residual stress predictions. The mixture material in the fusion zone due to the dissimilar metals will also be addressed in the numerical model. This is especially critical in scenarios involving phase transformations in the fusion zone and heat-affected zone (HAZ), where the phase changes can induce substantial residual stress variations. The material database has been generated using JMatPro. The modeling approach is implemented through a custom User Material (UMAT) subroutine, executed with the commercial finite element software Abaqus.

36 MATERIALS SCIENCE↗

DOE OSTI2025

H420 Imager Calibration Procedure: Field of View Scan

Gamma-ray imagers with coded apertures have a finite field of view (FOV) within which an image of a source can be generated. A “FOV scan” is a facet of imager calibration procedure that involves collecting specialized data for a range of source locations filling the FOV in order to understand and correct for differences in imager performance. Systematic distortions reveal relative displacements between internal imager components, which can be accounted for in data analysis. The success of this scan requires a stable imager position during the full measurement duration (~hours). This document summarizes the hardware and software tools required to conduct a FOV calibration scan of an H3D H420 Coded Aperture Gamma-Ray Imager.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Myco-CORPSE simulations assessing mycorrhizal carbon allocation across U.S. forests and global change scenarios

Plants allocate a substantial portion of their fixed carbon belowground to mycorrhizal fungi in exchange for nutrients and other benefits. However, most current ecosystem models omit mycorrhizal processes, limiting our ability to predict plant–soil carbon dynamics under environmental change. To address this gap, we used a mycorrhiza-explicit soil biogeochemical model, Myco-CORPSE (Mycorrhizal Carbon, Organisms, Rhizosphere, and Protection in the Soil Environment), to simulate tree carbon allocation to arbuscular mycorrhizal (AM) and ectomycorrhizal (ECM) fungi in temperate forests.The dataset includes outputs from two sets of model simulations:1. Perturbation experiments: Simulations across gradients of ECM dominance (0–100%), nitrogen deposition, soil temperature, and net primary productivity (NPP) to test how these factors affect mycorrhizal C allocation and nutrient cycling.2. FIA-based simulations: Model applications to over 1,800 U.S. forest sites using site-specific data from the U.S. Forest Inventory and Analysis (FIA) program, including vegetation composition, mycorrhizal type, climate, litter traits, soil properties, and N deposition.Model outputs include simulated mycorrhizal carbon allocation and related biogeochemical variables, such as soil and microbial carbon and nitrogen stocks. Data are provided in CSV format and organized by experiment type (in separate ZIP files). Python scripts for running simulations, plotting, and spatial mapping are also included and organized similarly. No proprietary software is required. These outputs support a peer-reviewed study and were used to generate figures and tables in the associated publication.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Machine learning approaches for integrating multi-omics data to expand microbiome annotation (Final Technical Report)

We fulfilled all original three aims of the proposal. Following the earlier release (during the first phase of the project at Montana) of software that identifies and fills gaps in the annotation of metabolic proteins within bacterial genomes, we have nearly completed a second gap-filling tool that improves accuracy and explainability. We completed software for alignment-based annotation of protein coding DNA, allowing for coding frameshifts caused by sequencing error. Finally, we completed a neural embedding model for identifying similarities between protein sequences based on amino-wise latent vectors.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Evaluating User Errors and Temporal Trends in Marine Fish Communities Using 360-Degree Underwater Photography

The use of environmental DNA (eDNA) sampling has been proposed as a complementary method to monitor fish species in marine environments, offering a non-invasive and potentially more efficient approach to marine species observations. eDNA monitoring could be especially useful in and around sites targeted for marine energy generation as these regions need regular monitoring that would be impractical with traditional techniques. Before we can fully rely upon eDNA, we must first verify its accuracy against other proven methods, such as the use of underwater photography. In this study, I deployed a 360-degree camera in the tidal channel of Sequim Bay once a month during several hours overlapping slack tide. I investigated how having multiple people identify and count fish on underwater images could affect the overall results. Using chi square tests in R, I compared my fish identifications and counts to those made by another intern on the same images recorded in August. I found significant differences in the number of species identified and the total individual counts between the two different datasets. I also tested the statistical differences in both Shannon diversity and Pielou evenness indices between the August, September, and November camera deployments using a Hutcheson t-test. Only one significant difference was found in the Shannon index comparisons, and none were found between the Pielou evenness comparisons. These findings show that if multiple identifiers are used to process underwater images, quality control checks must be made to reduce the potential for error. This also points toward the possibility to leverage more advanced image analysis processes, such as automated image analysis software. The findings from this study also show that the dynamics of marine fish communities can vary over a few months; however, further analysis is needed to determine the extent of the seasonal changes in Sequim Bay.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Uncertainty and Sensitivity Analysis Methods and Applications in the GDSA Framework (FY2025)

The Spent Fuel and Waste Science and Technology Campaign (SFWST) of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE) is conducting research and development on geologic disposal of spent nuclear fuel (SNF) and high-level nuclear waste (HLW). Two priorities for SFWST are design concept development and disposal system modeling. These priorities are directly addressed in the Geologic Disposal Safety Assessment (GDSA) control account, which is charged with developing a geologic repository system modeling and analysis capability, and the associated software, GDSA Framework, for evaluating disposal system performance for nuclear waste in geologic media. This report describes specific activities in the Fiscal Year (FY) 2025 associated with the GDSA Uncertainty and Sensitivity Analysis Methods work package. This report fulfills the GDSA Uncertainty and Sensitivity Analysis Methods work package (SF-25SN01030407) level 3 milestone, Uncertainty and Sensitivity Analysis Methods and Applications in GDSA Framework (FY2025) (M3SF-25SN010304072). This work was closely coordinated with the other Sandia National Laboratory GDSA work packages: the GDSA Framework Development work package (SF-25SN01030408), the GDSA Repository Systems Analysis work package (SF-25SN01030409), and the GDSA PFLOTRAN Development work package (SF-25SN01030410). This report builds on developments reported in previous GDSA Framework milestones, particularly M3SF-24SN010304072.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Uncertainty and Sensitivity Analysis Methods and Applications in the GDSA Framework (FY2024)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

Opportunities in AI/ML for the Rubin LSST Dark Energy Science Collaboration

The Vera C. Rubin Observatory's Legacy Survey of Space and Time (LSST) will produce unprecedented volumes of heterogeneous astronomical data (images, catalogs, and alerts) that challenge traditional analysis pipelines. The LSST Dark Energy Science Collaboration (DESC) aims to derive robust constraints on dark energy and dark matter from these data, requiring methods that are statistically powerful, scalable, and operationally reliable. Artificial intelligence and machine learning (AI/ML) are already embedded across DESC science workflows, from photometric redshifts and transient classification to weak lensing inference and cosmological simulations. Yet their utility for precision cosmology hinges on trustworthy uncertainty quantification, robustness to covariate shift and model misspecification, and reproducible integration within scientific pipelines. This white paper surveys the current landscape of AI/ML across DESC's primary cosmological probes and cross-cutting analyses, revealing that the same core methodologies and fundamental challenges recur across disparate science cases. Since progress on these cross-cutting challenges would benefit multiple probes simultaneously, we identify key methodological research priorities, including Bayesian inference at scale, physics-informed methods, validation frameworks, and active learning for discovery. With an eye on emerging techniques, we also explore the potential of the latest foundation model methodologies and LLM-driven agentic AI systems to reshape DESC workflows, provided their deployment is coupled with rigorous evaluation and governance. Finally, we discuss critical software, computing, data infrastructure, and human capital requirements for the successful deployment of these new methodologies, and consider associated risks and opportunities for broader coordination with external actors.

Aubourg, Eric [APC, Paris] (ORCID:000000025592023X↗

DOE OSTI2025

A2SD: Accelerating Scientific Innovation Through Autonomous Discovery Systems

The 2025 Advancing Autonomous Scientific Discovery (A2SD) workshop convened researchers from academia, national laboratories, and industry to explore the transformative role of autonomy in scientific discovery. The workshop highlighted a convergence of artificial intelligence, robotics, and computational workflows into autonomous systems capable of accelerating the scientific process. Presentations and discussions spanned autonomous experimentation, intelligent workflow orchestration, digital twins, and agent-based systems for managing complex research ecosystems. Key challenges discussed included interoperability across heterogeneous infrastructures, near real-time data management under FAIR principles, reproducibility, and the integration of human oversight. The workshop also emphasized the need for modular software interfaces, federated learning models, and education initiatives to support a next-generation scientific workforce.

Taufer, Michela [University of Tennessee, Knoxvill↗

DOE OSTI2025

Processed Soil Respiration at the TRACE experimental Warming project, Aug 2015 - Sep 2017, Sabana, Luquillo, Puerto Rico

This data package contains processed measurements of soil carbon dioxide (CO₂) efflux collected using LI-COR LI-8100 soil respiration chambers at the Tropical Responses to Altered Climate Experiment (TRACE) located at the Sabana Field Research Station near Luquillo, Puerto Rico. The TRACE site is a mature, closed-canopy tropical wet forest within the Luquillo Experimental Forest. These data quantify soil surface CO₂ fluxes from both ambient (control) and experimentally warmed plots to evaluate how long-term soil warming affects belowground carbon cycling in tropical ecosystems. The data files include time-series tables of CO₂ flux (µmol CO₂ m⁻² s⁻¹), soil temperature (°C), and ancillary environmental variables, stored in comma-separated values (CSV) format and viewable with any text editor, spreadsheet, or statistical software (e.g., R, Python, Excel). Associated metadata describe plot identifiers, measurement intervals, and processing steps. These data were generated to address the research question: How does sustained soil warming influence soil respiration and carbon flux dynamics in tropical wet forests?

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Surface Water Quality Data from Beaver-Impacted Streams; Trail Creek and East River, Colorado 2025

This data package contains surface water chemistry measurements collected in 2025 to evaluate how beaver damming and low-tech process-based stream restoration influence water quality and metal mobility in mountainous headwater systems of the Upper Colorado River Basin. Sampling was conducted at Trail Creek (Taylor Park watershed, Colorado), a tributary undergoing restoration through installation of low-tech process-based structures (i.e., beaver dam analogs), and at off-channel beaver ponds within the East River floodplain (East River watershed, Colorado). Samples were collected along longitudinal transects spanning upstream control reaches, beaver-influenced ponded reaches, and downstream segments. Additional samples were collected from near-surface pore waters within a beaver dam seepage face. The dataset includes concentrations of major and trace elements measured by inductively coupled plasma–mass spectrometry (ICP-MS) and inductively coupled plasma–optical emission spectrometry (ICP-OES), major anions measured by ion chromatography (IC), and dissolved organic carbon (DOC; reported as non-purgeable organic carbon, NPOC). Samples were size-fractionated at 0.45 micrometers (µm), 0.22 µm, and 0.02 µm to distinguish particulate (>0.45 µm), colloidal (0.22–0.02 µm), and dissolved (<0.02 µm) fractions. The data package consists of comma-separated value (.csv) files containing tabulated chemical concentration data, sample metadata (site identifiers, geographic coordinates, sampling dates, fraction type), and quality control flags. All files are provided in open, non-proprietary formats that can be accessed using standard data analysis software such as Microsoft Excel, R, Python, MATLAB, or other programs capable of reading .csv files. Units, detection limits, and analytical methods are documented in accompanying metadata files. The dataset is designed to support analyses of (1) how beaver impoundment and restoration structures alter elemental partitioning and transport, (2) the role of iron and organic carbon in mediating trace metal mobility, and (3) reach-scale changes in water quality across restoration gradients. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231. Part of this work was performed at SLAC Accelerator Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-76SF00515.

Anions↗

DOE OSTI2024

AMReX and pyAMReX: Looking beyond the exascale computing project

AMReX is a software framework for the development of block-structured mesh applications with adaptive mesh refinement (AMR). AMReX was initially developed and supported by the AMReX Co-Design Center as part of the U.S. DOE Exascale Computing Project (ECP), and is continuing to grow post-ECP. In addition to adding new functionality and performance improvements to the core AMReX framework, we have also developed a Python binding, pyAMReX, that provides a bridge between AMReX-based application codes and the data science ecosystem. pyAMReX provides zero-copy application GPU data access for AI/ML, in situ analysis and application coupling, and enables rapid, massively parallel prototyping. In this paper we review the overall functionality of AMReX and pyAMReX, focusing on new developments, new functionality, and optimizations of key operations. We also summarize capabilities of ECP projects that used AMReX and provide an overview of new, non-ECP applications.

Myers, Andrew↗

DOE OSTI2024

Sampling Rare Events in Aqueous Systems Using Molecular Simulations

Birth of a new distinct phase is a phenomenon encountered in a myriad of processes, and has wide ranging consequences in material processing, biological self-assembly, separations and several other processes. Several phase transitions are nucleation driven. The nucleation events occur over nanosecond timescales and involve hundreds to thousands of molecules. These length and timescales are difficult to access in experiments, thereby making experimental studies of nucleation challenging. On the other hand, molecular simulations sample the nanosecond and nanometer scales making them ideal to study nucleation. However, nucleation is a rare event, meaning that the waiting time to observe one nucleation event is significant. This makes simulation studies of rare events challenging. The project focused on a multi-pronged approach to address such challenges to develop the next generation rare event sampling methods for molecular simulations. The key outcomes of our work include developing more effective methods for sampling rare events, utilizing machine learning to better elucidate nucleation mechanisms, development of software for easy implementation of the methodologies, and applications of the methods to realistic systems to push the method applicability beyond model systems. Overall, this work has enabled pushing the frontiers of molecular simulations to study rare events with a focus on nucleation in aqueous solutions.

36 MATERIALS SCIENCE↗

DOE OSTI2024

HTESP (High-throughput electronic structure package): A package for high-throughput ab initio calculations

High-throughput ab initio calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of extensive theoretical data through computations enables data-driven discovery by constructing machine learning and artificial intelligence models to predict novel compounds and forecast their properties. Efficient usage and extraction of data from these existing online material databases can accelerate the next stage materials discovery that targets different and more advanced properties, such as electron–phonon coupling for phonon-mediated superconductivity. However, extracting data from these databases, generating tailored input files for different ab initio calculations, performing such calculations, and analyzing new results can be demanding tasks. Here, in this work, we introduce a software package named “HTESP” (High-Throughput Electronic Structure Package) written in Python and Bash languages, which automates the entire workflow including data extraction, input file generation, calculation submission, result collection and plotting. Our HTESP will help speed up future computational materials discovery processes.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Five Years of Dissolved Oxygen, Temperature, Salinity, Depth, Weather Data from a Transitioning Wetland at Beaver Creek, Washington, USA

Groundwater dissolved oxygen (DO) variability in coastal system remains poorly understood despite its importance for biogeochemical cycling and ecosystem modeling. Here we investigate the temporal variability in groundwater DO and its hydro-climatic drivers across hourly to seasonal timescales in a transitioning wetland at Beaver Creek, Washington, USA. The site is transitioning from a freshwater forest to a brackish tidal wetland following removal of a barrier in 2014 that prevented tides from accessing the freshwater creek. By utilizing novel optical dissolved oxygen instrumentation (Opti O2, LLC) we obtained continuous, high-frequency (5-minute), in-situ measurements of DO from the flood-plain from June 26th, 2019 through September 30th, 2024. This 63 month dataset is comprised of groundwater dissolved oxygen, temperature, water level and salinity timeseries from the floodplain. This dataset also includes rainfall, air pressure, air temperature, and solar radiation data collected with a co-located Campbell ClimaVUE50 weather sensor. All data is contained within a single csv (2019-06-26 to 2024-09-30 Beaver Creek DO, saln, BGS, temp, weather.csv) that can easily be viewed either using software such as Excel or using any text editor.

54 ENVIRONMENTAL SCIENCES↗