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At least 73 records · Page 4

An end-to-end workflow for executing a classically bootstrapped variational quantum algorithm on an academic quantum computer

Academic quantum computing platforms often face unique challenges in executing quantum workloads due to fragmented software environments and limited engineering support. Unlike commercial ecosystems, academic devices typically evolve without full-stack integration in mind, making it difficult to run complex applications—such as variational quantum algorithms (VQA)—reliably and efficiently. Issues such as incompatible software layers and lack of automated job management significantly increase the overhead of theory-experiment collaboration. To address these challenges, we develop a modular, end-to-end workflow that decouples application-layer code from low-level hardware control, automates circuit submission and result collection, and supports fine-grained circuit-level job scheduling and recovery. The architecture employs a dual-end application programming interface (API) design, enabling robust operation across unstable or resource-constrained hardware backends. For practical use, the framework is lightweight and user-friendly, allowing rapid prototyping of full-stack workflows using basic Python tools. We validate this workflow on a high-fidelity trapped-ion quantum computer by demonstrating a variational quantum eigensolver (VQE) experiment with a classically bootstrapped ansatz initialization technique. The system successfully executed over 60,000 circuits across multiple molecular test cases with minimal human intervention, highlighting the framework’s effectiveness in enabling reproducible, resilient quantum experimentation in academic settings.

Clifford↗

OEDI—Solar Grid Integration Data and Analytics Library

As a part of the Open Energy Data Initiative, this effort aims to develop and demonstrate novel distribution state estimation, control optimization, and transient analysis as well as provide access to data, data integration, and mapping information. More specifically, the focus of the effort will be on physics-based distribution system state estimation, hybrid (physics-based and machine learning) distribution optimal power flow, and event detection/analysis for solar integration and analytics. This work will enable reproducible, robust, replicable, and generalizable R&D in simulation and emulation of solar system integration. These test models and datasets will provide an integrated library for developing and testing power system operation technologies. To make the library user-friendly, this project will provide data curation tools such as data translators, mapping scripts and APIs, database schemas and metadata, interfaces and user dashboard, source code for the reference algorithms, description of the use-cases/scenarios, and comprehensive information on all the assumptions.

14 SOLAR ENERGY↗

Development and Experimental Optimization of High-Temperature Modeling Tools and Methods for Concentrated Solar Power Particle - Systems

A novel, open-source radiative modeling toolset was developed to extend the functionality of particle-based modeling software (e.g. discrete element method (DEM)) to environmental conditions relevant to concentrated solar power applications. This toolset was optimized for deployment on desktop workstations instead of high-performance computing systems, to render such tools more accessible to the research community. Both particle-based modeling and radiative exchange modeling are computationally expensive and often require specialized programming expertise, making these methods cumbersome to use. Recent developments in DEM software by DCS Computing have greatly reduced these challenges, providing a graphical-user-interface based platform and modeling optimization for desktop workstations, HPCs, and cloud computing. The University of Dayton leveraged the experience of DCS Computing in developing a user-friendly, open-source radiative heat transfer expansion for DEM modeling. The University of Dayton DEM+ radiative modeling toolset was developed using a combination of fundamental experimental measurements, modeling, and simplified flow experiments over a range of temperatures and flow conditions. The toolset provides researchers with access to multiple radiative models including an accelerated Monte-Carlo Ray Tracing (application agnostic, highly computationally expensive), an expanded database of distance-based approximations (application limited, computationally light), and a weighted blending of the two methods capable of achieving over 90% reduction in computation time with equivalent accuracy compared to Monte-Carlo Ray Tracing. Through a graphical user interface, users can customize the radiative models to match their desired accuracy and available computational resources, improving access to particle based modeling for the research community. Ceramic sintered bauxite proppants were used in modeling and experimentally as a baseline. Both the radiative heat transfer and flow properties for particulate systems were investigated at elevated temperatures up to 800 °C. The major accomplishments for this work include a verified, open-source radiative modeling toolset to be distributed amongst the research community and the fabrication of three small-scale test facilities to investigate particle behavior and tune DEM flow properties for operation up to 800 °C. The findings have been shared with the research community via conference modeling workshops, deployment of the tools in DCS Computing Aspherix®, and open-source access to the developed radiative modeling tool. The development of next-generation CSP facilities and thermal energy storage systems based on ceramic particles requires providing access to computationally efficient and accurate modeling tools. Particles will experience a wide range of environments (20-800 °C) and handling conditions (dilute curtains or dense packing), requiring specially designed and optimized equipment. Optimizing solid particle physics models and establishing best-practices for particle modeling in CSP environments will assist researchers with designing optimized equipment, accelerating the deployment of more economically-competitive CSP facilities.

14 SOLAR ENERGY↗

SPAROW: Stochastic Programming and Related Optimization Workflows

SAND2026-16703O SPAROW: Stochastic Programming and Related Optimization Workflows is a Python library tool that facilitates the development and solution of stochastic programming problems. It provides a user-friendly class structure for defining stochastic programs through scenario-based representations of uncertainties. SPAROW incorporates multiple optimization strategies, including integer programming with all scenarios, progressive hedging, Benders decomposition, and Snoglode, a novel technique developed by Carnegie Mellon University. It also features interfaces to external solvers and functions that are commonly used in analysis workflows, making it applicable to a wide range of scientific and engineering design challenges, particularly in power grid planning. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Hart, William [Sandia National Lab. (SNL-NM), Albu↗

A Software/Hardware Framework for Efficient and Safe Emergency Response in Post-Crash Scenarios of Battery Electric Vehicles

The adoption rate of battery electric vehicles (EVs) is rapidly increasing. Electric vehicles differ significantly from conventional internal combustion engine vehicles and vary widely across different manufacturers. Emergency responders (ERs) and recovery personnel may have less experience with EVs and lack timely access to critical information such as the extent of the stranded energy present, high-voltage safety hazards, and post-crash handling procedures in a user-friendly manner. This paper presents a software/hardware interactive tool named Electric Vehicle Information for Incident Response Solutions (EVIRS) to aid in the quick access to emergency response and recovery information. The current prototype of EVIRS identifies EVs using the VIN or Make, Model, and Year, and offers several useful features for ERs and recovery personnel. These features include integration and easy access to emergency response procedures tailored to an identified EV, vehicle structural schematics, the quick identification of battery pack specifications, and more. For EVs that are not severely damaged, EVIRS can perform calculations to estimate stranded energy in the EV’s battery and discharge time for various power loads using either EV dashboard information or operational data accessed through the CAN interface. Knowledge of this information may be helpful in the post-crash handling, management, and storage of an EV. The functionality and accuracy of EVIRS were demonstrated through laboratory tests using a 2021 Ford Mach-E and associated data acquisition system. The results indicated that when the remaining driving range was used as an input, EVIRS was able to estimate the pack voltage with an error of less than 3 V. Conversely, when pack voltage was used as an input, the estimated state of charge (SOC) error was less than 5% within the range of 30–90% SOC. Additionally, other features, such as retrieving emergency response guides for identified EVs and accessing lessons learned from archived incidents, have been successfully demonstrated through EVIRS for quick access. EVIRS can be a valuable tool for emergency responders and recovery personnel, both in action and during offline training, by providing crucial information related to assessing EV/battery safety risks, appropriate handling, de-energizing, transport, and storage in an integrated and user-friendly manner.

25 ENERGY STORAGE↗

A new database website for nuclear level densities

We introduce a new open-access, web-based database (http://nld.ascsn.net), Current Archive of Nuclear Density of Levels (CANDL), that hosts experimental nuclear level density (NLD) datasets from a variety of techniques and energy ranges. Built using the Dash framework in Python, the database is designed to be interactive and user-friendly, allowing researchers to search, visualize, fit, and export NLD data with minimal effort. This resource includes data extracted from evaporation spectra, Oslo method variants, and other experimental techniques that cover excitation energies beyond the neutron resonance region. The database supports on-the-fly fitting with two widely-used phenomenological models—the Constant Temperature (CT) model and the Back-Shifted Fermi Gas (BSFG) model—selected for their simplicity and computational efficiency. Future versions aim to include additional datasets and model types, as well as easy-to-use interfaces to data science techniques. Here, this platform offers a vital tool for the nuclear physics, astrophysics, medicine, and reactor design communities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

VirJenDB: a FAIR (meta)data and bioinformatics platform for all viruses

High-throughput sequencing has generated an unprecedented volume of data. However, researcher-submitted data in repositories requires extensive curation and quality control for reuse. These tasks are hindered by the multiplicity of repositories, the sheer volume of the data, and the complexity of virus (meta)data curation. To address these challenges, VirJenDB offers a user-friendly platform to facilitate versioned, community-driven curation, and ontology development. Virus sequences were ingested from 16 sources, including ~200 fields of metadata or standards, covering taxonomy, sample, and host information. Up to 85 metadata fields have undergone at least one round of curation, and are linked to 15.4 million virus sequences, with 88 % from those infecting eukaryotes and the remaining infecting prokaryotes. Subsets were created, including a novel collection of 0.91 million viral operational taxonomic unit (vOTU) sequences across all viruses, while keeping the original sequences from each vOTU to facilitate downstream analyses, e.g. sequence variation. The VirJenDB web portal (https://www.virjendb.org) provides HTTPS and Application Programming Interface (API) access to the sequence datasets and metadata, offering a search engine, filtering, download, visualizations, and documentation. VirJenDB aims to connect the phage and eukaryotic virus research communities by supporting webtool integration, meta-analyses, and metadata schema extensions.

Saghaei, Shahram↗

Web-Based Tools for Data-Informed Remedy Optimization: Software Theory and User Guide

This report documents the development and application of two web-based decision-support tools for pump-and-treat (P&T) groundwater remediation systems: PTOLEMY (Pump-and-Treat Optimized Location Evaluation to Maximize Yields) and OPTIMA (Optimization for Pump-and-Treat Implementation, Management, & Assessment). These tools enhance remedy design and management by leveraging advanced computational methods – specifically deep learning and multi-objective optimization – within a user-friendly platform. By integrating data-driven models with established hydrogeological knowledge, PTOLEMY and OPTIMA enable more efficient evaluation of well placement and operational strategies, helping site managers balance multiple remediation objectives under complex conditions. Both tools are implemented as modules within the SOCRATES (Suite Of Comprehensive Rapid Analysis Tools for Environmental Sites) web platform, which provides data access, visualization, and analytics to support remedy optimization across sites in the U.S. Department of Energy Office of Environmental Management complex. PTOLEMY is a rapid screening module designed to identify promising locations for new extraction wells. It employs a multi-channel three-dimensional convolutional neural network (MC3D-CNN) trained on high-fidelity simulation data to predict the relative performance (in terms of contaminant mass recovery) of potential well sites. Through an interactive web interface, PTOLEMY visualizes the probability of high performance across a site, highlighting areas where an extraction well is likely to yield above-threshold contaminant removal over a multi-year period. PTOLEMY’s map-based displays and exportable results support transparent communication of screening analyses. By focusing attention on the most favorable candidate locations, the tool augments traditional engineering judgment and physics-based modeling, providing a data informed basis for subsequent detailed evaluations. OPTIMA is a multi objective optimization module designed to find wellfield layouts and operating schedules that meet various cleanup goals. It quickly evaluates thousands of candidate setups – combinations of well locations, timing, and rates – and returns a small set of best trade-off options for comparison. At its core, OPTIMA uses a U-Net-based surrogate model – a deep-learning emulator of a groundwater flow and transport simulator – to dramatically accelerate scenario evaluations. Coupling this fast surrogate with the NSGA-II (Non-dominated Sorting Genetic Algorithm II) evolutionary algorithm, OPTIMA explores a wide decision space of well locations and schedules to identify Pareto-optimal solutions that trade off key objectives (e.g., minimizing cleanup time, maximizing contaminant mass removal, and minimizing plume extent). The tool outputs a family of optimal configurations and visualizes their trade-offs (Pareto frontiers of cleanup metrics and maps of optimized well placements). Site managers can use these results to understand the range of viable strategies and to select candidate designs for more detailed verification. OPTIMA is currently under active development and not yet fully released; this guide provides early documentation to support planning and gather user feedback.

54 ENVIRONMENTAL SCIENCES↗

Massive all-atom analysis of 2D materials with quantum properties (Final report)

Improvements in microscopy have enabled the acquisition of data at a scale that is difficult to process manually, making automated machine learning approaches to analyzing experimental images essential. In this project, we developed and applied machine learning (ML) workflows for atomic resolution scanning transmission electron microscopy (STEM) images. This development included improving both methodology as well as generating user-friendly codes. We developed machine learning architectures which, after training, automatically identify the location and types of defects throughout a material. We used these data to produce class-averaged images of 2D atomic coordinates with up to 0.3 pm precision, uncovering the structure and oscillations of long-range strain fields around point defects in WSe 2-2x Te 2x . We also resolved a long-standing problem in this field in the training of ML models, a lack of labeled experimental data, by developing a cycle-GAN that transformed simulated-generated labeled data into labeled data indistinguishable from experiment and therefore suitable for training. This removed the remaining parts of the ML data processing workflow where human intervention was still critical and therefore a bottleneck to working at scale. Codes have been developed and released for this full machine learning workflow. ML approaches to partially automate STEM acquisition were also developed. Finally we applied ML and other advanced data processing methods to several materials science problems in two-dimensional materials, including studying the evolution of hyperuniformity with defect concentration in WSe2, understanding phase transformations in transition metal dichalcogenides during in-situ heating in the STEM, and exploring how 2D interfaces transform from twisted into aligned structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Nanopolysaccharide Builder: A User-Friendly Tool for Atomistic Models of Polysaccharide-Based Nanostructures

Here, we introduce Nanopolysaccharide Builder (NPB), a user-friendly software tool designed to construct polysaccharide nanostructures─mainly those based on cellulose, chitin, and chitosan─using experimental data or user-defined parameters. NPB enables the generation of cellulose and chitin allomorphs with customizable biochemical topologies and also facilitates the construction of large bundles that replicate nanostructures found in biological support systems, including plant cell walls and arthropod cuticles. The software outputs atomic Cartesian coordinates in Protein Data Bank (PDB) format and also provides atom connectivity files in PSF and PARM formats, ensuring seamless integration with major molecular dynamics (MD) engines such as NAMD, CHARMM, GROMACS, AMBER, OpenMM, and LAMMPS. Built on an interactive visualization framework, NPB features a graphical user interface (GUI) and supports both macOS and Linux operating systems. By enabling detailed atomic-scale studies of polysaccharide evolution in extracellular matrices and cell walls of algae, bacteria, fungi, and plants, NPB is poised to advance AI-guided research in sustainable chemical development and biomass utilization.

Wan, Zhangmin [Univ. of British Columbia, Vancouve↗

The Pixel Anomaly Detection Tool : a user-friendly GUI for classifying detector frames using machine-learning approaches

Data collection at X-ray free electron lasers has particular experimental challenges, such as continuous sample delivery or the use of novel ultrafast high-dynamic-range gain-switching X-ray detectors. This can result in a multitude of data artefacts, which can be detrimental to accurately determining structure-factor amplitudes for serial crystallography or single-particle imaging experiments. Here, a new data-classification tool is reported that offers a variety of machine-learning algorithms to sort data trained either on manual data sorting by the user or by profile fitting the intensity distribution on the detector based on the experiment. This is integrated into an easy-to-use graphical user interface, specifically designed to support the detectors, file formats and software available at most X-ray free electron laser facilities. The highly modular design makes the tool easily expandable to comply with other X-ray sources and detectors, and the supervised learning approach enables even the novice user to sort data containing unwanted artefacts or perform routine data-analysis tasks such as hit finding during an experiment, without needing to write code.

47 OTHER INSTRUMENTATION↗

DXRD : a user-friendly suite of two- and multiple-beam dynamical X-ray diffraction programs

The DXRD program suite consisting of a series of dynamical theory programs is introduced for computing dynamical X-ray diffraction from single crystals. Its interactive graphical user interfaces (GUIs) allow general users to make complicated calculations with minimal effort. It can calculate plane-wave Darwin curves of single crystals (or multiple crystals) for both the Bragg and Laue cases, including grazing-incidence diffraction and backward diffraction (with Bragg angles approaching 90°). It is also capable of simulating rocking curves for divergent incident X-ray beams with finite bandwidths. A unique feature of DXRD is that it provides a convenient GUI-based multiple-beam diffraction program that can accurately compute arbitrary N-beam diffraction of any geometry using a universal 4N × 4N matrix method. DXRD also provides a mapping program for plotting all the multiple-beam diffraction lines (monochromator glitches) in the azimuth–energy coordinate system. All these functions make DXRD a convenient and powerful software tool for designing crystal-based synchrotron/X-ray optics (monochromators, analyzers, polarizers, phase plates etc.) and for crystal characterization, X-ray spectroscopy and X-ray diffraction teaching.

Bragg reflection↗

TomoPyUI : a user-friendly tool for rapid tomography alignment and reconstruction

The management and processing of synchrotron and neutron computed tomography data can be a complex, labor-intensive and unstructured process. Users devote substantial time to both manually processing their data ( i.e. organizing data/metadata, applying image filters etc. ) and waiting for the computation of iterative alignment and reconstruction algorithms to finish. In this work, we present a solution to these problems: TomoPyUI , a user interface for the well known tomography data processing package TomoPy . This highly visual Python software package guides the user through the tomography processing pipeline from data import, preprocessing, alignment and finally to 3D volume reconstruction. The TomoPyUI systematic intermediate data and metadata storage system improves organization, and the inspection and manipulation tools (built within the application) help to avoid interrupted workflows. Notably, TomoPyUI operates entirely within a Jupyter environment. Herein, we provide a summary of these key features of TomoPyUI , along with an overview of the tomography processing pipeline, a discussion of the landscape of existing tomography processing software and the purpose of TomoPyUI , and a demonstration of its capabilities for real tomography data collected at SSRL beamline 6-2c.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

WE-Validate: An Open-Source Framework For Wind Power Validation

Grid operators rely on historical weather time series at existing and planned wind power plants to make informed decisions when planning for a future power grid with very high penetration of renewable power. While synthetic wind power time series have been developed based on historical weather models, their validation with actual power production data remains complex due to variations in modeling practices and methodologies. This paper introduces the WE-Validate framework, originally designed for wind speed validation and now enhanced for wind power validation with a graphical user interface to support users with minimal programming experience. Validation of wind power with WE-Validate is based on robust metrics consisting of RMSE, centered RMSE, average bias, average percent bias, mean absolute error, mean absolute percent error, cross correlation, and calculation of ramping magnitude, rate, and duration. This paper showcases WE-Validate with validation of synthetically derived power for a wind plant in Washington state for one month in 2018. Validation of the synthetic power from two comparison data sets compared with observations shows both comparison series have strong correlation with observed across weekly and monthly aggregations while suffering from persistent negative bias. The suite of metrics within WE-Validate facilitates immediate insight into the utility of the comparison data sets through compression across multiple axes. This user-friendly, open-source tool can be extended beyond wind power, making it a valuable resource for system planners and operators in different domains.

Moncheur de Rieudotte, Malcolm P.↗

Decayheatml

This code is designed to predict and analyze the decay heat generated in molten salt reactors (MSRs) using a hybrid approach that combines machine learning and segmented polynomial fitting. The accurate prediction of decay heat is essential for reactor safety and the optimization of spent fuel storage. The code operates through several key components: 1) Data Architecture: It incorporates a modular data architecture that handles various MSR-specific operational parameters such as power density, humidity content, and air ingress. These parameters are sampled using Sobol sequences to ensure comprehensive coverage of operational uncertainties. 2) Machine Learning Framework: The code employs a diverse set of machine learning models, including polynomial regression, decision trees, random forests, gradient boosting, support vector regression, k-nearest neighbors, multi-layer perceptrons, and symbolic regression. These models are trained to predict decay heat over a wide temporal range, from immediate shutdown up to 10,000 years. 3) Region-Optimized Training: The temporal domain is divided into multiple regions, each modeled separately to capture distinct decay heat characteristics across different time scales. This approach significantly improves the accuracy and interpretability of predictions. 4) Segmented Polynomial Interpretation (SPI): The SPI method translates machine learning predictions into piecewise polynomial equations. These equations are physically interpretable and can be directly integrated into existing engineering workflows and safety analyses. 5) Front-End Interfaces: The code includes both a Jupyter notebook interface for research development and a Streamlit web application for operational deployment. These interfaces allow users to interactively explore decay heat predictions, adjust operational parameters, and visualize results in real-time. 6) Applications: The framework supports various applications, including safety system validation and spent fuel container optimization. It enables real-time evaluation of worst-case decay heat scenarios, informing the design of passive safety systems and optimizing container designs for long-term storage. Overall, this code provides a robust, accurate, and user-friendly tool for predicting decay heat in MSRs, enhancing reactor safety, and optimizing spent fuel management.

Retamales, Mauricio Eduardo Tano [Idaho National L↗

Retrofit Energy Analysis and Central Thermal modeling (REACT) v1.0

REACT is a website designed to simplify the analysis and decision-making process for retrofitting existing central plant heating and cooling systems with advanced heat pump technologies. The tool evaluates the technical and economic viability of replacing traditional boilers with various options including water-to-water or air-to-water heat pumps, which can provide efficient and lower-cost heating and cooling. It allows users to compare current central plant configurations with retrofit scenarios, assessing energy consumption, life-cycle costs, and environmental impact. Retrofitting traditional boiler and chiller systems with water-to-water or air-to-water heat pumps can significantly reduce energy consumption and lower lifecycle costs. The REACT provides: User-Friendly Tools: A user friendly web interface for quick, intuitive analysis accessible to non-experts. Advanced Modeling: A Python-powered engine for detailed parametric studies, optimization, and research applications. Comprehensive Analysis: Lifecycle cost evaluation, energy consumption modeling, and environmental impact assessment. Visual Insights: A variety of plots to visualize system performance and design trade-offs. The engine for the website (REACT) bases on several Python libraries, and the website will be hosted on an ETA server.

Kim, Donghun [Lawrence Berkeley National Laborator↗

teemi: An open-source literate programming approach for iterative design-build-test-learn cycles in bioengineering

Synthetic biology dictates the data-driven engineering of biocatalysis, cellular functions, and organism behavior. Integral to synthetic biology is the aspiration to efficiently find, access, interoperate, and reuse high-quality data on genotype-phenotype relationships of native and engineered biosystems under FAIR principles, and from this facilitate forward-engineering strategies. However, biology is complex at the regulatory level, and noisy at the operational level, thus necessitating systematic and diligent data handling at all levels of the design, build, and test phases in order to maximize learning in the iterative design-build-test-learn engineering cycle. To enable user-friendly simulation, organization, and guidance for the engineering of biosystems, we have developed an open-source python-based computer-aided design and analysis platform operating under a literate programming user-interface hosted on Github. The platform is called teemi and is fully compliant with FAIR principles. In this study we apply teemi for i) designing and simulating bioengineering, ii) integrating and analyzing multivariate datasets, and iii) machine-learning for predictive engineering of metabolic pathway designs for production of a key precursor to medicinal alkaloids in yeast. The teemi platform is publicly available at PyPi and GitHub.

59 BASIC BIOLOGICAL SCIENCES↗

Developing a GUI for the Robotic Test Stand

The introduction of this poster explains the technology behind DUNE’s far and near detectors and how passing neutrinos generate electrons that drift into a wire grid. I then explain how 3 ASICs manage signals received from electron interception. Next, the poster states how COLDATA chips are undergoing quality control by a Robotic Test Stand using a state machine. I further explained how earlier tests were done via a command line script and the necessity to implement a user-friendly Graphical User Interface with new features a command line can’t implement. For the implementation section, tools and methods for implementation are listed such as Python, tkinter, and GitHub as well as how multithreading and queue implementation was necessary for GUI functionality. Then, I elaborated on the GUIs new features. Finally, I explain how the GUI will be distributed across multiple institutions and future changes planned for the GUI. Photos of the RTS, far detector cave, diagram of anode assembly plane, COLDATA chips, set up tab, result tab, and legacy command line interface are shown.

Gutierrez Villanueva, Jaziel [DuPage Coll.]↗