TY - RPRT TI - Optimal invariant sets for atomistic machine learning AU - Allen, Alice Elisabeth Anastasia [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Max Planck Institute for Polymer Research, Mainz (Germany)] (ORCID:0000000287278333) AU - Shinkle, Emily Suzanne [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)] (ORCID:0000000322550540) AU - Bujack, Roxana Barbara [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)] (ORCID:0000000254793726) AU - Lubbers, Nicholas Edward [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)] (ORCID:0000000290019973) PY - 2026 DO - 10.1038/s41524-025-01948-0 UR - https://www.osti.gov/biblio/3022697 ID - 3022697 ER -