Data sharing in chemistry: lessons learned and a case for mandating structured reaction data

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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 have been made even with relatively small, bespoke data sets, in order to advance the role of AI in the field at scale, there must be significant improvements in the reporting of reaction data. In this Perspective, we analyze several data curation and sharing initiatives that have seen success in chemistry and molecular biology. We discuss several factors that have contributed to their success and how we can take lessons from these case studies and apply them to reaction data.

Recommended citation: Mercado, Rocio et al. (2023) “Data sharing in chemistry: lessons learned and a case for mandating structured reaction data.” J. Chem. Inf. Model.