VGAE-MCTS: a New Molecular Generative Model combining Variational Graph Auto-Encoder and Monte Carlo Tree Search

05 June 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


Molecular generation is crucial for advancing drug discovery, material design, and chemical exploration. It expedites the search for new drug candidates, facilitates tailored material creation, and enhances our understanding of molecular diversity. By employing artificial intelligence techniques, such as molecular generative models based on molecular graphs, researchers have tackled the challenge of efficiently molecules with desired properties. We proposed a new molecular generative model combining deep learning and reinforcement learning evaluated the validity, novelty, and optimized physicochemical properties of the generated molecules. Importantly, the model explored uncharted regions of chemical space, allowing for the efficient discovery and design of new molecules. This innovative approach has significant potential to revolutionize drug discovery, material science, and chemical research for accelerating scientific innovation. By leveraging advanced techniques and exploring previously unexplored chemical spaces, this study offers promising prospects for the efficient discovery and design of new molecules in the field of drug development.


molecular generation
deep learning
reinforcement learning
chemical space
physicochemical property
drug discovery
material design

Supplementary materials

Supporting Information
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