Marshall McDonnell
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View article: AI Agents for Enabling Autonomous Experiments at ORNL's HPC and Manufacturing User Facilities
AI Agents for Enabling Autonomous Experiments at ORNL's HPC and Manufacturing User Facilities Open
View article: Interpretable machine learning models classify minerals via spectroscopy
Interpretable machine learning models classify minerals via spectroscopy Open
View article: INTERSECT-DIAL/dial: Dial v0.1
INTERSECT-DIAL/dial: Dial v0.1 Open
Initial public release of Dial. Dial is an active learning tool for the INTERSECT Ecosystem implemented using the INTERSECT SDK. The current features allow simple active learning workflows using Gaussian process surrogates Initial features…
View article: Interpretable machine learning models classify minerals via spectroscopy
Interpretable machine learning models classify minerals via spectroscopy Open
Developing methods to identify mineral species confidently and rapidly from Raman spectral analysis is critical to numerous fields. Traditionally, analysis relies on pattern matching the Raman spectrum of an unknown dataset with a supporti…
View article: Privacy Preserving Federated Learning for Advanced Scientific Ecosystems
Privacy Preserving Federated Learning for Advanced Scientific Ecosystems Open
We present a framework to provide privacy preserving (PP) federating learning (FL) across multiple computational and experimental facilities. This work joins the compute capabilities of National Energy Research Scientific Computing Center …
View article: Shaping the Future of Self-Driving Autonomous Laboratories Workshop
Shaping the Future of Self-Driving Autonomous Laboratories Workshop Open
The "Shaping the Future of Self-Driving Autonomous Laboratories" workshop, held in Denver on November 7-8, 2024, brought together leading experts from materials science and computing to address the growing need to revolutionize scientific …
View article: Automation for Grid Interconnected Laboratory Emulation
Automation for Grid Interconnected Laboratory Emulation Open
As computational capabilities improve, digital twins are becoming vital for evaluating equipment realistically in laboratories. This paper outlines a digital twin architecture for the power grid, employing electromagnetic transient (EMT) s…
View article: Oak Ridge National Laboratory's Strategic Research and Development Insights for Digital Twins
Oak Ridge National Laboratory's Strategic Research and Development Insights for Digital Twins Open
Oak Ridge National Laboratory (ORNL) is pleased to provide our response to the NITRD RFI on Digital Twins Research and Development. Digital twins are virtual representations of physical systems, leveraging real-time data to simulate and pr…
View article: Integrating High-Performance Computing with Electron Microscopy for Scientific Insights
Integrating High-Performance Computing with Electron Microscopy for Scientific Insights Open
View article: Leveraging Single-Page Applications for Seamless Scientific Workflows: DevSecOps Considerations
Leveraging Single-Page Applications for Seamless Scientific Workflows: DevSecOps Considerations Open
Single-page applications (SPAs) have become indispensable in modern frontend development, with widespread adoption in scientific applications. The process of creating a single-page web application development environment which accurately r…
View article: Atomic and Electronic Structure in MgO–SiO<sub>2</sub>
Atomic and Electronic Structure in MgO–SiO<sub>2</sub> Open
Understanding disordered structure is difficult due to insufficient information in experimental data. Here, we overcome this issue by using a combination of diffraction and simulation to investigate oxygen packing and network topology in g…
View article: INTERSECT-SDK (Python)
INTERSECT-SDK (Python) Open
Interconnected Science Ecosystem - Software Development Kit (INTERSECT-SDK)
View article: Enabling Interconnected Science Workflows through an Adapter Approach
Enabling Interconnected Science Workflows through an Adapter Approach Open
The INTERSECT Software framework project aims to create an open federated library that connects, coordinates, and controls systems in the scientific domain. It features the Adapter, a flexible and extensible interface inspired by the Adapt…
View article: Best practices for documenting a scientific Python project
Best practices for documenting a scientific Python project Open
Documentation is a crucial component of software development that helps users with installation and usage of the software. Documentation also helps onboard new developers to a software project with contributing guidelines and API informati…
View article: Raman spectroscopic investigation of selected natural uranyl sulfate minerals
Raman spectroscopic investigation of selected natural uranyl sulfate minerals Open
Uranyl sulfates are important constituents of uranium ores and represent a significant fraction of U(VI) minerals discovered in recent years owing to their propensity to form in mine tailings and legacy sites related to uranium exploration…
View article: Research Software Engineering at Oak Ridge National Laboratory
Research Software Engineering at Oak Ridge National Laboratory Open
Research software engineers (RSE) play a vital role in scientific discoveries worldwide. They lead the core development of the applications, libraries, and tools that enable today’s supercomputers to process the vast volumes of data genera…
View article: In situ inelastic neutron scattering of mixed CH4–CO2 hydrates
In situ inelastic neutron scattering of mixed CH4–CO2 hydrates Open
View article: drtsans: The data reduction toolkit for small-angle neutron scattering at Oak Ridge National Laboratory
drtsans: The data reduction toolkit for small-angle neutron scattering at Oak Ridge National Laboratory Open
Data reduction is a critical step in a small-angle neutron scattering experiment. It corrects the data for instrument-specific artefacts, making it ready for analysis, interpretation, as well as for comparison against data collected with d…
View article: Structural analyses of amorphous calcium carbonate before and after removing strontium ions from an aqueous solution
Structural analyses of amorphous calcium carbonate before and after removing strontium ions from an aqueous solution Open
Amorphous calcium carbonate (ACC) is a precursor of crystalline calcium carbonate; hence, its structural information at the atomic level is very important for controlling the morphology of crystalline calcium carbonate. In this study, we a…
View article: Drtsans: The Data Reduction Toolkit for Small-Angle Neutron Scattering at Oak Ridge National Laboratory
Drtsans: The Data Reduction Toolkit for Small-Angle Neutron Scattering at Oak Ridge National Laboratory Open
View article: In Situ Inelastic Neutron Scattering of Mixed Ch4–Co2 Hydrates
In Situ Inelastic Neutron Scattering of Mixed Ch4–Co2 Hydrates Open
View article: Calvera: A Platform for the Interpretation and Analysis of Neutron Scattering Data
Calvera: A Platform for the Interpretation and Analysis of Neutron Scattering Data Open
View article: Smart Spectral Matching (SSM)
Smart Spectral Matching (SSM) Open
Smart Spectral Matching (SSM) catalogs spectroscopic data and, within the platform, investigates subtle attributes of spectral signatures from Raman and infrared spectroscopic data and enables statistical identification of connections betw…
View article: Towards a Software Development Framework for Interconnected Science Ecosystems
Towards a Software Development Framework for Interconnected Science Ecosystems Open
View article: Intermolecular correlations of liquid and glassy CS2 studied by synchrotron radiation x-ray diffraction
Intermolecular correlations of liquid and glassy CS2 studied by synchrotron radiation x-ray diffraction Open
How is the orientation of molecular liquids ordered on cooling? What are the basic structures of molecular glasses, e.g., close to the crystalline structure or some special structures such as icosahedral cluster? These are long-standing qu…
View article: Research Software Engineering Efforts for DataFlow: FY2021 Developments
Research Software Engineering Efforts for DataFlow: FY2021 Developments Open
DataFlow is a web application that helps scientific data to flow from one source location to another destination location. DataFlow helps scientists easily capture scientific metadata associated with an experiment and transmit both metadat…
View article: Correlated disorder-to-order crossover in the local structure of K<sub> <i>x</i> </sub>Fe<sub>2−<i>y</i> </sub>Se<sub>2−<i>z</i> </sub>S<sub> <i>z</i> </sub> superconductor
Correlated disorder-to-order crossover in the local structure of K<sub> <i>x</i> </sub>Fe<sub>2−<i>y</i> </sub>Se<sub>2−<i>z</i> </sub>S<sub> <i>z</i> </sub> superconductor Open
A detailed account of the local atomic structure and disorder at 5 K across the phase diagram of the high-temperature superconductor KxFe2-ySe2-zSz (0≤z≤2) is obtained from neutron total scattering and associated atomic pair distribution f…
View article: Research Software Engineering Efforts for DataFed: FY2021 Developments
Research Software Engineering Efforts for DataFed: FY2021 Developments Open
DataFed is a scientific data management system for big data providing simple and uniform data access, organization, discovery, and sharing within and across scientific facilities - with the goals of enhancing productivity and scientific re…
View article: Dual Orbital Degeneracy Lifting in a Strongly Correlated Electron System
Dual Orbital Degeneracy Lifting in a Strongly Correlated Electron System Open
The local structure of NaTiSi_{2}O_{6} is examined across its Ti-dimerization orbital-assisted Peierls transition at 210 K. An atomic pair distribution function approach evidences local symmetry breaking preexisting far above the transitio…
View article: Local structure analysis of low-temperature neutron pair distribution function coupled with molecular dynamics simulations of CH4 and CO2 hydrates from 2 to 210 K
Local structure analysis of low-temperature neutron pair distribution function coupled with molecular dynamics simulations of CH4 and CO2 hydrates from 2 to 210 K Open
CH4 hydrates occur naturally and are an abundant potential fuel source with a corresponding risk of potent greenhouse gas release, due to their stability conditions at low temperature and high pressure. Byproduct CO2 …