Fig. 10. (a) Schematic of different approaches toward molecular design. Inverse design starts from desired properties and ends in chemical space, unlike the direct approach, which leads from chemical space to the desired properties.121 (b) Computer vision analysis of pictures to detect rail defects.123 (c) Computational high-throughput screening for |ΔGH| on 256 pure metals and surface alloys. The rows indicate the identities of the pure metal substrates, the columns indicate the identities of the solutes embedded in the surface layers of the substrates, and the diagonal of the plot corresponds to the hydrogen adsorption free energy of the pure metals.131.
