Machine learning (ML) approaches have drastically advanced the exploration of structure–property and property–property relationships in computer-aided drug discovery. A central challenge in this field is the identification of molecular descriptors that can effectively capture both geometric- and electronic structur

Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, relia...

Scientific Data - MORE-Q, a dataset for molecular olfactorial receptor engineering by quantum mechanics