The capability of Uni-Mol in predicting electronic structure properties for organic optical molecules is first validated on an open-source solvated organic fluorescent dyes dataset, of which the 3D information required by Uni-Mol training is generated from 2D simplified molecular-input line-entry system (SMILES) via Rdkit. Note that the solvent effect is not taken into consideration in our training process and hence molecules solvated with different Therefore, Uni-Mol model can be rationally applied to our constructed candidate pool to initiate an accurate and cost-effective approach that connects 3D information of molecules and their optical properties.