Fig. 4: Interpretability analysis of FLSF (FLuorescence prediction with fluoroScaFfold-driven model).
From: A modular artificial intelligence framework to facilitate fluorophore design
a FLSF embedding interpretability through PCA (Principal Component Analysis). 2D-PCA plots of the molecular embeddings at different stages: (Left) before integrating fluoroscaffold information, (Center) after integrating fluoroscaffold information, and (Right) after further integration of solvent information. Each dot is colored by experimental values. PC1: Principal Component 1; PC2: Principal Component 2. The intensity of the color scale represents the magnitude of the experimental values of the molecular parameters, with darker colors indicating higher experimental values. Source data are provided as a Source data file. λabs: maximum absorption wavelength; λem: maximum emission wavelength; ΦPL: photoluminescence quantum yield; εmax: molar absorption coefficient. b Summary of reported structural modification strategies for coumarin-based fluorophores (left) and atomic contributions learned by FLSF (right). The color bar values represent the normalized difference in the predicted values before and after masking specific atoms. EDG electron-donating group, EWG electron-withdrawing group, Exp. experimental, Pred. predicted.
