AstyLavrinenko/Eutectic-prediction
ML model based on support vector regression integrating experimental data, COSMO-RS simulations, and cheminformatic descriptors for computing the melting points of deep eutectic solvents and predicting solid-liquid equilibriums
This project helps chemists and materials scientists developing deep eutectic solvents (DESs) predict their melting points. By inputting chemical structure information and experimental data, you can quickly understand the solid-liquid equilibrium of new DES formulations. This tool is designed for researchers focused on creating sustainable solvents for various applications.
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Use this if you are a chemist or materials scientist who needs to quickly estimate the melting point of a deep eutectic solvent to determine its potential application range.
Not ideal if you need to predict properties for solvent types other than deep eutectic solvents or require a full quantum-mechanical simulation for extreme accuracy.
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Last pushed
Oct 10, 2023
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