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We propose a framework using normalizing-flow based models, SELF-Referencing Embedded Strings, and multi-objective optimization that efficiently generates small molecules.
GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
Kaushalya Madhawa, Katushiko Ishiguro, Kosuke Nakago, and Motoki Abe · 1905
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Graph Residual Flow for Molecular Graph Generation
Shion Honda, Hirotaka Akita, Katsuhiko Ishiguro, Toshiki Nakanishi, and Kenta Oono · 1909
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Normalizing Flows for Probabilistic Modeling and Inference
George Papamakarios, Eric Nalisnick, Danilo Jimenez Rezende, Shakir Mohamed, and Balaji Lakshminarayanan · 1912
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Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representation
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