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  1. Article

    Open Access

    Variational autoencoder-based chemical latent space for large molecular structures with 3D complexity

    The structural diversity of chemical libraries, which are systematic collections of compounds that have potential to bind to biomolecules, can be represented by chemical latent space. A chemical latent space i...

    Toshiki Ochiai, Tensei Inukai, Manato Akiyama, Kairi Furui… in Communications Chemistry (2023)

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