The local vibrational mode theory of Konkoli–Cremer—an innovative and exquisite way of extracting chemical information from vibrational spectra.

Classical scoring functions based on linear regression do not increase their predictive accuracy with more training data, whereas machine‐learning scoring functions do.

Coupled cluster (CC) theory in condensed phase with the perturbation theory energy and singles‐T density (PTES) scheme for the environment response is reviewed. The CC‐PTES approach includes the mutual polarization of the CC density and the environment at a computational cost virtually identical to that of in vacuo CC. The equations for ground and excited state properties are presented, and selected applications of the method are discussed.