First Principles View on Chemical Compound Space: Gaining Rigorous Atomistic Control of Molecular Properties

O. Anatole vonLilienfeld, Int. J. Quantum Chem. 2013, 113, 1676–1689.

DOI: 10.1002/qua.24375
Contributed by Johannes Hachmann

In this tutorial review, von Lilienfeld gives an insightful overview of his group’s efforts to enumerate and explore chemical compound space. The author addresses a number of topics and strategies his group uses to assess the quantum chemical properties of molecules in a well-defined domain of chemical space including their mutual relationships. The last part of the discussion covering machine learning approaches to developing an understanding of structure-property relationships is particularly interesting. In this part of the tutorial, the author discusses his group’s pioneering work towards recovering the mapping between a molecular structure and its (quantum mechanical) properties - which is rigorously provided by the Schrödinger equation - via a supervised machine learning approach. He gives a practical recipe for this scheme, including a discussion of his Coulomb matrix descriptor. This tutorial is a valuable contribution to facilitating a better understanding of this exciting new research area.