Fig. 6
From: Predictive modeling of visible-light azo-photoswitches’ properties using structural features
Interpretation of models for prediction of (a) λmax and (b) logt1/2 by ColorAtom (on the right) and visualization of chemical space of each model (on the left). In ColorAtom, the contributions of atoms are coded blue for negative contributions and red for positive, with the intensity of color indicating the scale of the effect. White-coded atoms have virtually no contribution to the prediction. The contributions are scaled to the maximum in the test set for each property, to allow the comparison of the effect; the scale is indicated as a colorbar. Visualization of the chemical space is made by UMAP on the descriptor shown to be the best in the benchmark; molecules are colored red for training set and blue for test set. IDs are given for some molecules used for model interpretation; they follow the indexing in the Additional file 2