Completeness of Atomic Structure RepresentationsAPL Machine Learning (AML), 2023 |
A smooth basis for atomistic machine learningJournal of Chemical Physics (JCP), 2022 |
Optimal radial basis for density-based atomic representationsJournal of Chemical Physics (JCP), 2021 |
Ranking the information content of distance measuresPNAS Nexus (PNAS Nexus), 2021 |
Representations of molecules and materials for interpolation of
quantum-mechanical simulations via machine learningnpj Computational Materials (npj Comput Mater), 2020 |