Saturday, February 21, 2015
First Principles View on Chemical Compound Space: Gaining Rigorous Atomistic Control of Molecular Properties
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.