VGAE-MCTS: A New Molecular Generative Model Combining the Variational Graph Auto-Encoder and Monte Carlo Tree Search.

ABSTRACT: Molecular generation is crucial for advancing drug discovery, materials science, 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 identifying efficient molecules with desired properties. Here, we propose a new molecular generative model combining a graph-based deep neural network and a reinforcement learning technique. We 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 disc

SUBMITTER: Iwata H 

PROVIDER: S-EPMC10716893 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature