In the “Introduction to ML” lectures, we will review the workflows in classical machine learning applied to materials science, and in particular, to the structure and properties of molecules. We will focus on molecular representation for machine learning, as well as the widely-used kernel methods for machine learning molecular properties. In the hands-on tutorial, we will get acquainted with...
In the “Chemical structure search using ML”, we will compare active learning against classical machine learning, and consider how it could be applied to molecular conformer search. The accompanying tutorial will serve to gain practical experience with this application. In the final lecture on “Advanced applications of ML” we will consider more complex ML application to spectral properties of...
