Scalable Model for Reaction Outcome Prediction and One-step Retrosynthesis with a Graph-to-Sequence Architecture
Synthesis planning and reaction outcome prediction are two fundamental problems in computer-aided organic chemistry for which a variety of data-driven approaches have emerged. Natural language approaches that model each problem as a SMILESto-SMILES translation lead to a simple end-to-end formulation...
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Massachusetts Institute of Technology
2023
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| Online Access: | https://hdl.handle.net/1721.1/147297 |