Fig. 1: Structure-property landscape of 60 magnesium dissolution modulators for the magnesium-based alloy ZE41. | npj Materials Degradation

Fig. 1: Structure-property landscape of 60 magnesium dissolution modulators for the magnesium-based alloy ZE41.

From: Searching the chemical space for effective magnesium dissolution modulators: a deep learning approach using sparse features

Fig. 1

The axes represent the two principal components (PC) resulting from the kernel principal component analysis. Based on this map, untested compounds of interest were selected for further investigation using the ExChem routine. Twenty of the original 60 structures were randomly chosen as `parents' (crossed circles), for which highly similar compounds were determined out of a pool of commercially available chemicals. The numbers indicate which of the selected test candidates as defined in Table 1 correspond to which parents.

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