The features of the edges were also concatenated to create a feature map of the edges. MCTS generates molecules using the feature maps output from the trained VGAE. In MCTS, the following 1) Selection, 2) Expansion, 3) Simulation, and 4) Update are considered one search and repeated for the number of times specified by the user. When the search is completed for the number of times specified by the user on one feature map, the molecule with the best physicochemical property value at each depth of MCTS is output for numerators below the userspecified depth (minimum_depth). Then, the search is moves on to a next feature map.