Feature Selection for Hybrid Interfaces: Predicting the Interface Dipole from Molecular Properties

The work function of organic/metallic interfaces can be readily tuned via the interface dipole that emerges when adsorbing organic electron-donor or -acceptor molecules. Despite extensive research in the field and the wealth of experimental data available, it is presently still not possible to predict the magnitude of the dipole based on the choice of the interface materials alone.
In this contribution we explain how data obtained through high throughput calculations and experiments can be utilized to find an explicit formula for important interface properties such as the interface dipole. This is done via the Sure Independence Screening Sparsifying Operator (SISSO), which uses compressed sensing and dimensionality reduction to find simple yet accurate regression models for the properties of the isolated components and the combined interface. We demonstrate how these models can be analyzed to extract physical insight and how to avoid potential pitfalls.