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Fig. 12 | Journal of Cheminformatics

Fig. 12

From: CIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space

Fig. 12

Projection and summary views of cycles 1–3 in case study 2, giving an overview of how EDBO progressed over these cycles (T1) (T4). The diamonds are the centroids of the experiments for the corresponding cycles. For cycles 1–3, the centroids fall within a small region, which means that the model exploited the currently best solution to find the optimal solution. The summary visualizations give an overview of which parameter values the model explored during this cycle, while the difference visualizations show how the cycles differed from each other

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