Recommending reaction conditions with label ranking†

Abstract

Pinpointing effective reaction conditions can be challenging, even for reactions with significant precedent. Herein, models that rank reaction conditions are introduced as a conceptually new means for prioritizing experiments, distinct from the mainstream approach of yield regression. Specifically, label ranking, which operates using input features only from substrates, will be shown to better generalize to new substrates than prior models. Evaluation on practical reaction condition selection scenarios – choosing from either 4 or 18 conditions and datasets with or without missing reactions – demonstrates label ranking's utility. Ranking aggregation through Borda's method and relative simplicity are key features of label ranking to achieve consistent high performance.