Fig. 5: De novo structures generated by RL. | Nature Machine Intelligence

Fig. 5: De novo structures generated by RL.

From: Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Fig. 5

a, Radical structures passing the design criteria subsequently validated with DFT. b, Visualization of the radical stability metric, consisting of both spin delocalization (top row) and buried volume at the centre of maximum spin (bottom row) for known stable radicals (left) and those generated via the RL algorithm (right). c, A possible retrosynthetic pathway for the hydrogenated form of radical 1 generated by ASKCOS. FF score is the estimated plausibility value for each reaction.

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