@misc{indiciae34efbc3c5f13, title = {Optimal invariant sets for atomistic machine learning}, author = {Allen, Alice Elisabeth Anastasia [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Max Planck Institute for Polymer Research, Mainz (Germany)] (ORCID:0000000287278333) and Shinkle, Emily Suzanne [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)] (ORCID:0000000322550540) and Bujack, Roxana Barbara [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)] (ORCID:0000000254793726) and Lubbers, Nicholas Edward [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)] (ORCID:0000000290019973)}, year = {2026}, doi = {10.1038/s41524-025-01948-0}, url = {https://www.osti.gov/biblio/3022697}, note = {Source identifier: 3022697} }