Machine Learning Models

Matthias Rupp
Universität Basel

Models that combine computational approaches from chemistry and materials science with machine learning have seen a surge of interest over the last years. In this talk, I will introduce the concepts underlying hybrid quantum mechanics / machine learning models (QM/ML models), discuss important aspects like the representation of molecules and materials, give an overview of a broad range of studies and applications, and present selected studies in more detail.

Presentation (PDF File)

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