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Berket, Karlo

Publications and source records attributed to Berket, Karlo.

Accelerated data-driven materials science with the Materials Project

The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.

Horton, Matthew K↗

CCSI Toolset 3.23 Release

CCSI Toolset 3.23 Release Highlights The user interface was updated to allow timeouts in Aspen Custom Modeler and AspenPlus. The installation was updated to use 64-bit versions of TurbineLite and SimSinter by default. The documentation was improved for clarity.

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Framework for Optimization, Quantification of Uncertainty, and Surrogates, and CCSI2 Toolset Capabilities

This poster will present key features and capabilities of the CCSI2 software platform to relevant technical and research audience members at the 2024 FECM / NETL Carbon Management Research Project Review Meeting. Attendees will learn about available process models in the CCSI2 Toolset, as well as design of experiments and machine learning features in the Framework for Optimization, Quantification of Uncertainty, and Surrogates (FOQUS) software to support pilot plant work.

Paul, Brandon↗

CCSI Toolset 3.22 Release

CCSI Toolset 3.22 Release Highlights The Sequential Design of Experiments user interface was updated to resolve an issue where the results would fail to plot in some cases (e.g., Non-Uniform Space Filling designs). The Machine Learning/Artificial Intelligence module was updated to support Keras 3 and to reflect changes made to dependencies’ syntax. A check was added to ensure PSUADE is installed and available at FOQUS startup. If PSUADE is not installed, a link to the FOQUS documentation is displayed and FOQUS is closed. The copyright year was updated to include 2024 in places where it had not previously been updated. Typographical errors were corrected to improve clarity in variable names and documentation. The FOQUS documentation was updated to reflect the fact that ALAMO can have two executables and indicates the correct executable to add to the Settings path. SimSinter was updated to version 3.1.0. This version removed gPROMS support and included security updates.

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CCSI Toolset 3.21 Release

CCSI Toolset 3.21 Release Highlights Parallelization support was added for Sequential Design of Experiments (SDOE) computations using Dask (preliminary). Input type dependent ordering capability was added to the SDOE module. With this implementation the user can specify the level of difficulty to change an input (Easy or Hard) and FOQUS will generate the appropriate ordered design depending on the input difficulty combination. Python version support was extended. FOQUS is now compatible with Python 3.8 through 3.12. Platforms used for automated testing were expanded to include macOS ARM (Apple Silicon). Updates to the FOQUS documentation to include information on how to set paths for SimSinter and TurbineLite. Turbine configuration section was added to Debugging Documentation.

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CCSI Toolset 3.20 Release

CCSI Toolset 3.20 Release Highlights Minimum Viable Product surrogate plugin was added for creating Machine Learning/Artificial Intelligence models. Corresponding documentation was added for the plugin. Sequential Design of Experiments plots were updated to eliminate an issue with the window stack ordering upon closure of the plots. Support for Python 3.7 was removed. Documentation was improved by adding new mandatory section to the ReadTheDocs configuration and adding installation instructions back for NLOpt. TurbineLite was updated to 3.0.0, which is compatible with SimSinter 3.0.0. The developer environment was updated and 32-bit support was removed. SimSinter was updated to 3.0.0. This version removed gPROMS support and included security updates.

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CCSI Toolset 3.19 Release

CCSI Toolset 3.19 Release Highlights A gradient generation tool was developed to support GENN models in FOQUS. Certain machine learning tools train gradient-enhanced neural network (GENN) models which can be more accurate for complex datasets given a priori knowledge of model derivatives. However, the derivatives must be known beforehand and are not often available for process data. This tool automatically predicts the gradients for a training dataset in a form usable by common GENN trainers, such as Surrogate Modeling Toolbox. Support was added for Surrogate Modeling Toolbox GENN models in FOQUS, including updates to the run methods, node properties, test framework, documentation and optional dependencies list. Users can train/save Surrogate Modeling Toolbox gradient-enhanced neural network (GENN) models with custom objects and produce .pkl files compatible with the Machine Learning/Artificial Intelligence Plugin in FOQUS. A simpler implementation of the ordering algorithm in the Sequential Design of Experiments (SDOE) module was included. The SDOE examples documentation was updated. The Optimality-Based Design of Experiments was updated to improve the error handling when the results are None.

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CCSI Toolset 3.18 Release

CCSI Toolset 3.18 Release Highlights FOQUS was updated to allow installation for users using MacOS on Apple silicon. FOQUS Cloud support was added for user plugins. The Optimality-Based Design of Experiments tutorials were updated to reflect the latest changes in the user interface flow. The plot discrete sliders were fixed for CDF and 3D plots within Uncertainty Quantification, which were not working due to a matplotlib depreciation. The installation was updated to set the default location for the PSUADE executable if found in the environment. Updates were made to allow compatibility with NumPy 1.25. Additional documentation changes were made to fix typographical errors and fix a broken link to optional software.

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