Showing 5 open source projects for "component"

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  • 1
    GNNPCSAFT

    GNNPCSAFT

    Smart Thermodynamic Modeling with Graph Neural Networks

    The GNNPCSAFT app is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily. In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive. To install the GNNPCSAFT app, download the appropriate latest release from the Files, unzip the file, and run the executable for your operating system (Linux or Windows). ...
    Downloads: 5 This Week
    Last Update:
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  • 2
    GNNPCSAFT Chat

    GNNPCSAFT Chat

    Chatbot with GNNPCSAFT

    The GNNPCSAFT Chat is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily. In this app, you can chat with LLM models (Gemini or Ollama) with GNNPCSAFT tools, allowing you to ask questions about the PC-SAFT parameters of various compounds, predict thermodynamic properties, and get insights into the GNNPCSAFT's performance.
    Downloads: 0 This Week
    Last Update:
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  • 3
    GNNPCSAFT Web App

    GNNPCSAFT Web App

    Smart Thermodynamic Modeling with Graph Neural Networks

    The GNNPCSAFT Web App is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily. In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive. More info on github repository.
    Downloads: 1 This Week
    Last Update:
    See Project
  • 4
    cca-forum
    Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.
    Downloads: 0 This Week
    Last Update:
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  • 5
    PocketAnalyzerPCA combines a geometric algorithm for detecting pockets in proteins with Principal Component Analysis and clustering. This enables visualization and analysis of pocket conformational distributions of large sets of protein structures.
    Downloads: 0 This Week
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