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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).
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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...
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.
Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.
DAT Freight and Analytics operates DAT One truckload freight marketplace
DAT Freight & Analytics operates DAT One, North America’s largest truckload freight marketplace; DAT iQ, the industry’s leading freight data analytics service; and Trucker Tools, the leader in load visibility. Shippers, transportation brokers, carriers, news organizations, and industry analysts rely on DAT for market trends and data insights, informed by nearly 700,000 daily load posts and a database exceeding $1 trillion in freight market transactions. Founded in 1978, DAT is a business unit of Roper Technologies (Nasdaq: ROP), a constituent of the Nasdaq 100, S&P 500, and Fortune 1000. Headquartered in Beaverton, Ore., DAT continues to set the standard for innovation in the trucking and logistics industry.
Datagam is a tool for extracting data from output or punch files produced by GAMESS(US) or FireFly (old name PC GAMESS) packages. Mac GUI wrapper also available.
Upstream version of the project goes to the launchpad. Only final versions of the source code and compiled binars will be available from this domain.