• Corpus ID: 238226566

MOLUCINATE: A Generative Model for Molecules in 3D Space

@inproceedings{Arcidiacono2021MOLUCINATEAG,
  title={MOLUCINATE: A Generative Model for Molecules in 3D Space},
  author={Michael J. Arcidiacono and David Ryan Koes},
  year={2021}
}
Recent advances in machine learning have enabled generative models for both optimization and de novo generation of drug candidates with desired properties. Previous generative models have focused on producing SMILES strings or 2D molecular graphs, while attempts at producing molecules in 3D have focused on reinforcement learning (RL), distance matrices, and pure atom density grids. Here we present MOLUCINATE (MOLecUlar ConvolutIoNal generATive modEl), a novel architecture that simultaneously… 

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