The ability of VGAE-MCTS to generate molecules was evaluated when the physicochemical properties were optimized. The physicochemical properties to be optimized are the Quantitative Estimate of Drug-likeness (QED) and penalized logP. QED is a quantitative measure of druglikeness and an evaluation of the ability to optimize single properties. Penalized logP is an index that combines three physicochemical properties: liposolubility, synthetic accessibility score, and penalty for large rings, and is an evaluation of the ability to optimize multi-properties. Both indices are commonly used physicochemical properties of drug discovery in the evaluation of molecular generation models . These indices range from 0 to 1, with molecules closer to 1 indicating that they are better molecules for drug discovery. We compared the performance of VGAE-MCTS among the prior study models that are JT-VAE 10 and MolDQN .