Fig. 3: Discovery of stereoselective Al complexes guided by a Bayesian optimization model. | Nature Communications

Fig. 3: Discovery of stereoselective Al complexes guided by a Bayesian optimization model.

From: Bayesian-optimization-assisted discovery of stereoselective aluminum complexes for ring-opening polymerization of racemic lactide

Fig. 3

a Al complexes with high Pm values (>0.8; Pm, probability of meso linkages). b Al complexes with high Pr values (>0.8; Pr, probability of racemic linkages). c Representative of homodecoupled 1H NMR spectra of α-methine region in poly(lactic acids) (PLAs) prepared by isoselective catalyst (A11C3B1)Al (left), and heteroselective catalyst (A5C1B2)Al (right), and both are compared to PLA prepared by reported catalysts (A3C3B1)Al and (A6C1B3)Al. d Representative stress–strain curves obtained by uniaxial extension of PLAs with various microstructures, and low-density polyethylene (LDPE). Polymer molecular weights, molecular weight distributions, and phase-transition temperatures are provided in Supplementary Table 9. e Absolute error between predicted and experimental values (|Pexp–Ppred|) of catalysts identified in each round of optimization. f The number of highly stereoselective complexes discovered in each round of optimization.

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