We performed a chemical space analysis of the training and generated structures for the two targets, with t-distributed stochastic neighbor embedding (t-SNE) . The latent vectors from the transformers of the respective predictors of the two targets of the third round were projected into two dimensions. The grey, orange, and green points represent the structures used to pre-train the predictors, the generated structures for CO 2 heat of adsorption, and those for CO 2 /H 2 O selectivity, respectively. From Fig.