Corpus ID: 224713572

Learning a Continuous Representation of 3D Molecular Structures with Deep Generative Models

  title={Learning a Continuous Representation of 3D Molecular Structures with Deep Generative Models},
  author={Matthew Ragoza and T. Masuda and D. Koes},
  • Matthew Ragoza, T. Masuda, D. Koes
  • Published 2020
  • Computer Science, Biology
  • ArXiv
  • Machine learning methods in drug discovery have primarily focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach to drug discovery that learn to represent and optimize molecules in a continuous latent space. These methods have already been applied with increasing success to the generation of two dimensional molecules as SMILES strings and molecular graphs. In this work, we describe deep generative models for three… CONTINUE READING
    2 Citations

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