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At least 1,207 records · Page 67

Journey over Destination: Dynamic Sensor Placement Enhances Generalization

Reconstructing complex, high-dimensional global fields from limited data points is a challenge across various scientific and industrial domains. This is particularly important for recovering spatio-temporal fields using sensor data from, for example, laboratory-based scientific experiments, weather forecasting, or drone surveys. Given the prohibitive costs of specialized sensors and the inaccessibility of
certain regions of the domain, achieving full field coverage is typically not feasible. Therefore, the development of machine learning algorithms trained to reconstruct fields given a limited dataset is of critical importance. In this study, we introduce a general
approach that employs moving sensors to enhance data exploitation during the training of an attention based neural network, thereby improving field reconstruction. The training of sensor locations is accomplished using an end-to-end workflow, ensuring
differentiability in the interpolation of field values associated to the sensors, and is simple to implement using differentiable programming. Additionally, we have incorporated a correction mechanism to prevent sensors from entering invalid regions within the domain. We evaluated our method using two distinct datasets; the results show that our approach enhances learning, as evidenced by improved test scores.

54 ENVIRONMENTAL SCIENCES↗

Numerical Validation of an Algorithm for Combined Soiling and Degradation Analysis of Photovoltaic Systems

We describe and demonstrate an open-source algorithm for simultaneously quantifying degradation and soiling of photovoltaic (PV) systems from energy-production time series data. The new analysis is based on year-on-year degradation rate analysis combined with stochastic rate and recovery soiling analysis. The algorithm is designed to fit into the workflow provided by RdTools, a Python module maintained by NREL and collaboratively developed with the community, which provides a framework and functions for degradation and loss-factor analysis of PV field data. We demonstrate the method on numerically simulated PV data sets and show that it reduces the root-mean-square error of the P50 degradation rate estimate when soiling is present.

14 SOLAR ENERGY↗

ASC Data Science Infrastructure Project June 2023 [Slides]

Data Science Infrastructure (DSI) Project offers a standardized but flexible way of storing data and associated metadata to support AI/ML and data intensive scientific workflows: Establish requirements via use case interviews; Develop DSI framework to support flexible, secure, and accessible data stores tailored to researcher needs; Augment existing institutional frameworks for code management, performance testing and file indexing via automated DSI interfaces; Deploy DSI framework to support key use cases in collaboration with domain scientists.

97 MATHEMATICS AND COMPUTING↗

Building a FAIR data ecosystem for incorporating single-cell transcriptomics data into agricultural genome to phenome research

Introduction The agriculture genomics community has numerous data submission standards available, but the standards for describing and storing single-cell (SC, e.g., scRNA- seq) data are comparatively underdeveloped. Methods To bridge this gap, we leveraged recent advancements in human genomics infrastructure, such as the integration of the Human Cell Atlas Data Portal with Terra, a secure, scalable, open-source platform for biomedical researchers to access data, run analysis tools, and collaborate. In parallel, the Single Cell Expression Atlas at EMBL-EBI offers a comprehensive data ingestion portal for high-throughput sequencing datasets, including plants, protists, and animals (including humans). Developing data tools connecting these resources would offer significant advantages to the agricultural genomics community. The FAANG data portal at EMBL-EBI emphasizes delivering rich metadata and highly accurate and reliable annotation of farmed animals but is not computationally linked to either of these resources. Results Herein, we describe a pilot-scale project that determines whether the current FAANG metadata standards for livestock can be used to ingest scRNA-seq datasets into Terra in a manner consistent with HCA Data Portal standards. Importantly, rich scRNA-seq metadata can now be brokered through the FAANG data portal using a semi-automated process, thereby avoiding the need for substantial expert curation. We have further extended the functionality of this tool so that validated and ingested SC files within the HCA Data Portal are transferred to Terra for further analysis. In addition, we verified data ingestion into Terra, hosted on Azure, and demonstrated the use of a workflow to analyze the first ingested porcine scRNA-seq dataset. Additionally, we have also developed prototype tools to visualize the output of scRNA-seq analyses on genome browsers to compare gene expression patterns across tissues and cell populations. This JBrowse tool now features distinct tracks, showcasing PBMC scRNA-seq alongside two bulk RNA-seq experiments. Discussion We intend to further build upon these existing tools to construct a scientist-friendly data resource and analytical ecosystem based on Findable, Accessible, Interoperable, and Reusable (FAIR) SC principles to facilitate SC-level genomic analysis through data ingestion, storage, retrieval, re-use, visualization, and comparative annotation across agricultural species.

Genetics & Heredity↗

Complementary workflows for identifying one-hop network behavior and multi-hop network dependencies

A network analysis tool evaluates network flow information in complementary workflows to identify one-hop behavior of network assets and also identify multi-hop dependencies between network assets. In one workflow (e.g., using association rule learning), the network analysis tool can identify significant one-hop communication patterns to and/or from network assets, taken individually. Based on the identified one-hop behavior, the network analysis tool can discover patterns of similar communication among different network assets, which can inform decisions about deploying patch sets, mitigating damage, configuring a system, or detecting anomalous behavior. In a different workflow (e.g., using deep learning or cross-correlation analysis), the network analysis tool can identify significant multi-hop communication patterns that involve network assets in combination. Based on the identified multi-hop dependencies, the network analysis tool can discover functional relationships between network assets, which can inform decisions about configuring a system, managing critical network assets, or protecting critical network assets.

97 MATHEMATICS AND COMPUTING↗

Composable Programming of Hybrid Workflows for Quantum Simulation

We present a composable design scheme for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. Our object-oriented approach is based on constructing an expressive set of common data structures and methods that enable programming of a broad variety of complex hybrid quantum simulation applications. The abstract core of our scheme is distilled from the analysis of the current quantum simulation algorithms. Subsequently, it allows a synthesis of new hybrid algorithms and workflows via the extension, specialization, and dynamic customization of the abstract core classes defined by our design. We implement our design scheme using the hardware-agnostic programming language QCOR into the QuaSiMo library. To validate our implementation, we test and show its utility on commercial quantum processors from IBM, running some prototypical quantum simulations.

97 MATHEMATICS AND COMPUTING↗

FOILPOLARS (Grassmannian Foil Shape Sweeps for Polar Generation) [SWR-26-095]

FOILPOLARS (Grassmannian Foil Shape Sweeps for Polar Generation): Multifidelity aerodynamic polar data generation for hydrofoil/tidal-turbine airfoil sections. Foilpolars ties together three pieces: *AeroSandbox supplies the baseline airfoil coordinates (UIUC database). *G2Aero parameterizes those shapes on a Grassmannian manifold (Karcher mean + PGA basis) and samples new perturbed shapes around that basis. *XFoil (panel method) and NeuralFoil (neural-network surrogate, shipped with AeroSandbox) each solve the resulting shapes for lift, drag, moment, and pressure at the swept angles of attack, Reynolds numbers, and n_crit values. Design optimization of foil shapes in a computationally efficient way requires polars data across many candidate shapes, not just a handful of baseline foils. However, high-fidelity CFD at that scale is too costly, and naive shape perturbation strays from realistic geometries. FOILPOLARS addresses this by loading baseline airfoils (via AeroSandbox) and mapping them onto a Grassmannian manifold (via G2Aero), computing a Karcher mean and principal geodesic analysis (PGA) basis. New shapes are sampled by perturbing PGA coefficients, keeping them close to the manifold of realistic foils. Each sampled shape is evaluated across a configurable sweep of angle of attack, Reynolds number, and critical amplification factor using two solvers: XFoil (panel method) and NeuralFoil (neural-network surrogate), producing a paired dataset of lift, drag, moment, pressure, convergence, and confidence, indexed alongside each shape's PGA coefficients and shared Grassmannian basis in a single xarray dataset. From this, FOILPOLARS produces convergence summaries and comparison plots per shape, Reynolds number, and n_crit. A command-line interface exposes each pipeline stage independently, supporting data-driven design, optimization, and machine-learning workflows for foils.

Sandhu, Rimple [National Laboratory of the Rockies↗

CoRE MOF DB: A curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening

Here, we present an updated version of the Computation-Ready, Experimental (CoRE) Metal-Organic Framework (MOF) database, which includes a curated set of computation-ready MOF crystal structures designed for high-throughput computational materials discovery. Data collection and curation procedures were improved from the previous version to enable more frequent updates in the future. Machine-learning-predicted properties, such as stability metrics and heat capacities, are included in the dataset to streamline screening activities. An updated version of MOFid was developed to provide detailed information on metal nodes, organic linkers, and topologies of an MOF structure. DDEC6 partial atomic charges of MOFs were assigned based on a machine-learning model. Gibbs ensemble Monte Carlo simulations were used to classify the hydrophobicity of MOFs. The finalized dataset was subsequently used to perform integrated material-process screening for various carbon-capture conditions using high-fidelity temperature-swing adsorption (TSA) simulations. Our workflow identified multiple MOF candidates that are predicted to outperform CALF-20 for these applications.

CoRE MOF database↗

UQpy v4.1: Uncertainty quantification with Python

This paper presents the latest improvements introduced in Version 4 of the UQpy, Uncertainty Quantification with Python, library. In the latest version, the code was restructured to conform with the latest Python coding conventions, refactored to simplify previous tightly coupled features, and improve its extensibility and modularity. To improve the robustness of UQpy, software engineering best practices were adopted. A new software development workflow significantly improved collaboration between team members, and continuous integration and automated testing ensured the robustness and reliability of software performance. Continuous deployment of UQpy allowed its automated packaging and distribution in system agnostic format via multiple channels, while a Docker image enables the use of the toolbox regardless of operating system limitations.

97 MATHEMATICS AND COMPUTING↗

Effects of Photovoltaic Module Materials and Design on Module Deformation Under Load

Quasi-static structural finite-element models of an aluminum-framed crystalline silicon photovoltaic module and a glass-glass thin-film module were constructed and validated against experimental measurements of deflection under uniform pressure loading. Specific practices in the computational representation of module assembly were identified as influential to matching experimental deflection observations. Additionally, parametric analyses using Latin hypercube sampling were performed to propagate input uncertainties related to module materials, dimensions, and tolerances into uncertainties in simulated deflection. Sensitivity analyses were performed on the uncertainty quantification datasets using linear correlation coefficients and variance-based sensitivity indices to elucidate key parameters influencing module deformation. Results identified edge tape and adhesive material properties as being strongly correlated to module deflection, suggesting that optimization of these materials could yield module stiffness gains at par with the conventionally structural parameters, such as glass thickness. This exercise verifies the applicability of finite-element models for accurately predicting mechanical behavior of solar modules and demonstrates a workflow for model-based parametric uncertainty quantification and sensitivity analysis. Finally, applications of this capability include the assessment of field environment loads, derivation of representative loading conditions for reduced-scale testing, and module design optimization, among others.

42 ENGINEERING↗

LLM Generation of Online Courses from a Curated Set of Documents in the Nuclear Safeguards Domain

A multidisciplinary team at Argonne National Laboratory explores the application of advanced technologies to enhance knowledge transfer and retention within the nuclear safeguards domain. Specifically, it examines the feasibility of leveraging secure large language models (LLMs) to streamline the creation of e-learning modules for the U.S. National Nuclear Security Administration (NNSA) Office of International Nuclear Safeguards (NA-241). The initiative addresses the critical need for preserving institutional memory and accelerating skill development amidst the imminent retirement of senior professionals in the field in addition to supporting good knowledge management practices. The project integrates instructional design theory with cutting-edge AI technologies to transform curated document sets from the Safeguards Knowledge Repository (SKR) into modular online courses. By automating the generation of learning objectives and instructional content, the effort aims to reduce manual effort while maintaining high-quality educational outcomes. A limited measure of human supervision, however, ensures accuracy, relevance, and alignment with NNSA’s strategic priorities. Key findings highlight the potential of AI-assisted course generation to support safeguards professionals by creating structured, interactive learning experiences. The report underscores the importance of SME validation to address limitations in AI-generated content, such as terminology errors and gaps in coverage. Recommendations include adopting a structured workflow combining LLM acceleration with expert oversight to ensure accuracy, usability, and alignment with learner needs. This work demonstrates Argonne’s commitment to advancing national security and scientific excellence through innovative knowledge management solutions.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Accelerating Next-Generation Cybersecurity R&D Using AI Workflows: BADGER Project Development

The Broadband Automation for Distributed Grid Efficiency and Resilience (BADGER) project aligns with national strategic priorities for integrating emerging wireless technologies and advancing AI-driven security. As critical infrastructure modernizes toward increasingly software-defined and interconnected systems, the ability to leverage 5G/NextG networks and AI-enabled control becomes essential. This report outlines work at the National Laboratory of the Rockies (NLR) to develop a NextG-native security architecture powered by AI-RAN concepts and evaluate workflows that enable efficient and reliable architectures. Together, these efforts position the laboratory to accelerate innovation while directly supporting national security and resilience objectives.

5G/6G↗

Challenges and Vision for Standardization of Biopolymer Data Sets for Machine Learning

Machine learning (ML) is transforming materials research, yet potential for biopolymer discovery remains constrained by fragmented data and nonstandardized reporting. Biopolymers differ significantly from synthetic polymers, requiring specialized approaches to represent their biosynthetic origins, hierarchical structures, and application-specific metrics. In this Perspective, we identify three core challenges limiting biopolymer representation: information encoding, data quality, and data sharing. We describe the most pressing issues and propose commensurate approaches to address each key challenge. Recommendations include the design and adoption of biopolymer-specific fingerprinting and representation frameworks, development of hybrid human-large language model (LLM) data extraction strategies, and expanding Findable, Accessible, Interoperable, Reusable (FAIR)-compliant repositories. We propose a robust foundation to define interoperable, high-quality data sets that capture the full context of biopolymer materials. Standardized metadata, shared ontologies, and community-driven infrastructure would enable scalable, reproducible workflows and accelerate the ML-driven development of biopolymers.

36 MATERIALS SCIENCE↗

A Transferable Force Field for Simulating Adsorption in Metal–Organic Frameworks with Open Metal Sites Based on the 12–6–4 Lennard-Jones Potential

Metal−organic frameworks (MOFs) that contain coordinatively unsaturated open metal sites (OMSs) provide strong host− guest interactions, making them promising sorbents for low-concentration gas adsorption applications such as direct air capture and atmospheric water harvesting. However, accurately modeling host−guest interactions involving OMSs remains challenging for classical force fields (FFs) based on the 12−6 Lennard−Jones (LJ) potential, as the polarization effect of the guest molecule induced by the positively charged OMS is not considered. Here, we introduce an FF based on the 12−6−4 LJ potential, which incorporates charge−induced dipole interactions and is parametrized against a diverse set of host−guest potential energy surfaces (PESs) obtained from density functional theory (DFT). The resulting FF, trained on a generic trimetallic cluster, performs well in both host−guest binding energetics and gas adsorption isotherms across different OMS-containing MOFs, including MOF-74 series and Cu-BTC. These results highlight the excellent transferability of our approach and its potential to enhance the accuracy and robustness of high-throughput MOF discovery workflows, particularly for gas adsorption and separation in large and diverse MOF databases.

36 MATERIALS SCIENCE↗

Experimental discovery of structure–property relationships in ferroelectric materials via active learning

Emergent functionalities of structural and topological defects in ferroelectric materials underpin an extremely broad spectrum of applications ranging from domain wall electronics to high dielectric and electromechanical responses. Many of these functionalities have been discovered and quantified via local scanning probe microscopy methods. However, the search has until now been based on either trial and error, or using auxiliary information such as the topography or domain wall structure to identify potential objects of interest on the basis of the intuition of operator or pre-existing hypotheses, with subsequent manual exploration. Here we report the development and implementation of a machine learning framework that actively discovers relationships between local domain structure and polarization-switching characteristics in ferroelectric materials encoded in the hysteresis loop. The hysteresis loops and their scalar descriptors such as nucleation bias, coercive bias and the hysteresis loop area (or more complex functionals of hysteresis loop shape) and corresponding uncertainties are used to guide the discovery of these relationships via automated piezoresponse force microscopy and spectroscopy experiments. As such, this approach combines the power of machine learning methods to learn the correlative relationships between high-dimensional data, as well as human-based physics insights encoded into the acquisition function. For ferroelectric materials, this automated workflow demonstrates that the discovery path and sampling points of on- and off-field hysteresis loops are largely different, indicating that on- and off-field hysteresis loops are dominated by different mechanisms. Here, the proposed approach is universal and can be applied to a broad range of modern imaging and spectroscopy methods ranging from other scanning probe microscopy modalities to electron microscopy and chemical imaging.

36 MATERIALS SCIENCE↗

CAMEO: A Co-design Architecture for Multi-objective Energy System Optimization (Project Report)

CAMEO (Codesign Architecture for Multi-objective Energy System Optimization) is a modular workflow management framework that abstracts co-design problems as Directed Acyclic Graphs (DAG). The framework employs JSON-based workflow specifications that enable systematic decomposition of complex optimization problems into reusable, interchangeable components including data loaders, scenario generators, optimization solvers, and result summarizers.

97 MATHEMATICS AND COMPUTING↗

AI-Ready Data Pilot Project Report

The proliferation of artificial intelligence in scientific research has created an urgent need to define "AI-ready data" for researchers and, more importantly, provide resources to help them produce AI-ready data. At Pacific Northwest National Laboratory, we conducted a pilot study with three data scientists evaluating three CSV datasets from different scientific domains, followed by semi-structured interviews capturing assessment practices. Our findings reveal that AI-readiness evaluation is intuition-based, with practitioners asking "How fast can I go from raw data to my machine learning pipeline?" Data scientists consistently prioritized workflow efficiency, human interpretability, and quality stewardship signals. From these insights, we developed a practical evaluation framework comprising data requirements, metadata standards, and validation tests that provides actionable criteria for producing and curating AI-ready datasets, addressing the gap between theoretical understanding and practical implementation.

97 MATHEMATICS AND COMPUTING↗

Responsible Artificial Intelligence for Insider Threat Mitigation

This report examines the application of artificial intelligence (AI) technologies for insider threat mitigation (ITM) programs in nuclear security facilities. Insider threat detection presents unique challenges due to the subtle and adaptive nature of these threats, the complex signatures involved, and the scarcity of available data for analysis. Traditional human-centered approaches, while essential, face limitations in processing large amounts of data continuously and detecting subtle patterns across multiple systems. AI technologies can potentially address these limitations by providing 24/7 monitoring capabilities, identifying complex patterns that might escape human observation, and offering consistent application of security criteria. However, the deployment of AI in nuclear security contexts introduces significant new risks, including workflow disruption, expanded attack surfaces, potential for misuse, and ethical concerns regarding privacy, fairness, transparency, safety, and security. The high-consequence nature of nuclear security decisions demands careful consideration of these risks and systematic approaches to their mitigation.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗