Fig. 1From: MERMAID: an open source automated hit-to-lead method based on deep reinforcement learningComparison with existing MCTS-based methods (a) Existing MCTS-based molecular generative model such as ChemTS [20]. This model generates full SMILES strings through MCTS. b Our model starting from a specific molecule. It generates partial SMILES and replaces a part of the seed SMILES with the generated oneBack to article page