Organopalladium Catalysis as a Proving Ground for Data-Rich Approaches to Reaction Development and Quantitative Predictions

11 October 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


With the advent of high-throughput methods for both computation and experimentation, data-rich approaches to discovering and understanding chemical reactions are becoming ever more central to catalysis research. Organopalladium catalysis is at the forefront of these new approaches, providing a rich proving ground for method development and validation. This critical Perspective discusses a number of recent case studies from academic and industrial laboratories that illustrate how to generate, analyze, and correlate large data sets for quantitative predictions of reactivity and selectivity. Both the power and potential pitfalls of these approaches are discussed, as are the opportunities for both practical predictions and fundamental mechanistic insights.


palladium catalysis
data science
high-throughput experimentation
molecular descriptors
machine learning
multivariate analysis


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