Quantum Mechanics, Chemical Space, and Machine Learning

Anatole von Lilienfeld
Universität Basel

Many of the most relevant chemical properties of matter depend explicitly on atomistic details, rendering a first principles approach mandatory. Alas, even when using high-performance computers, brute force high-throughput screening of compounds is beyond any capacity for all but the simplest systems and properties due to the combinatorial nature of chemical space, i.e. all compositional, constitutional, and conformational isomers. Consequently, efficient exploration algorithms need to exploit all implicit redundancies present in chemical space. I will discuss recently developed statistical approaches for interpolating quantum mechanical observables in composition space.

Presentation (PDF File)

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