learningmatter-mit/uvvisml
Predict optical properties of molecules with machine learning.
This tool helps chemists and materials scientists rapidly predict the optical properties of new molecules or dye-solvent combinations. You provide a list of molecules (as SMILES strings) and specify the desired optical property (like absorption peak wavelength or excitation energy). The tool then outputs the predicted values, which can accelerate the discovery and design of materials with specific optical characteristics.
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Use this if you need to quickly estimate the optical properties of numerous molecules without performing time-consuming laboratory experiments or complex quantum chemistry calculations.
Not ideal if you require extremely high-precision optical property data or if your molecules are outside the chemical space covered by the trained models.
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Jupyter Notebook
License
MIT
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Last pushed
Jul 30, 2025
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