Monte Carlo Tree Seach

  • SyntheMol: SyntheMol is a generative AI method for designing structurally novel and diverse drug candidates with predicted bioactivity that are easy to synthesize.
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  • VGAE-MCTS: A New Molecular Generative Model Combining the Variational Graph Auto-Encoder and Monte Carlo Tree Search (generative chemistry combining deep learning and reinforcement learning based on a molecular graph representation) (standalone).
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