The development of novel functional materials holds enormous potential in various fields. This preview highlights the application of theoretical methods and machine learning techniques in a recent issue of Patterns, focusing on the exploration of two-dimensional doped tellurene and the efficient screening of suitable candidates for fin field-effect transistors. The development of novel functional materials holds enormous potential in various fields. This preview highlights the application of theoretical methods and machine learning techniques in a recent issue of Patterns, focusing on the exploration of two-dimensional doped tellurene and the efficient screening of suitable candidates for fin field-effect transistors.