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RxnScribe: A Sequence Generation Model for Reaction Diagram Parsing
(American Chemical Society (ACS), 2023-07-10)Reaction diagram parsing is the task of extracting reaction schemes from a diagram in the chemistry literature. The reaction diagrams can be arbitrarily complex; thus, robustly parsing them into structured data is an open ... -
Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data
(American Chemical Society, 2023-07-24)The past decade has seen a number of impressive developments in predictive chemistry and reaction informatics driven by machine learning applications to computer-aided synthesis planning. While many of these developments ... -
Computer‐aided evaluation and exploration of chemical spaces constrained by reaction pathways
(Wiley, 2023-12)The processes of molecular design and synthetic route selection are necessarily intertwined during discovery. Computational tools have been developed to facilitate synthesis planning, but in a discovery setting, finding a ...
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