Knowledge Discovery from Atomic Structures using Feature Importances

no code implementations • 28 Feb 2023 • Joakim Linja, Joonas Hämäläinen, Antti Pihlajamäki, Paavo Nieminen, Sami Malola, Hannu Häkkinen, Tommi Kärkkäinen

Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications.

Interpretable Machine Learning