Extended Data Fig. 1: Testing the bandit algorithms on a previously published C–N cross-coupling reaction dataset.
From: Identifying general reaction conditions by bandit optimization
a, General reaction scheme of the C–N cross-coupling reaction and reactivity heatmap grouped by base and ligand, with average yields for each base/ligand combination shown in white text. Structures for all substrates and conditions in the scope are included in the Supplementary Information. b, Top three most general base–ligand conditions for the dataset. c, Average accuracies of identifying top-3 conditions with various algorithms across 500 simulations with random starts. Exploration refers to the uniform exploration required by some algorithms, during which each condition is sequentially selected once. Different implementations of TS and Bayes UCB algorithms were used and differentiated by implementation 1 and 2 for simplicity. This plot is reproduced in Fig. S83, with the details of the algorithms included in the legend. TS: Thompson Sampling; UCB: upper confidence bound. d, Real-time optimization progress for simulation 0 (the first simulation) of a Bayes UCB (implementation 2) algorithm at n = 12, 30, 60, 99. Squares with different colors represent all reactions that have been suggested and evaluated by the algorithm at the time. The real-time empirical average for each base/ligand combination is shown in white texts.
