Supplemental Materials for CLRNet and Related Analyses

Contains supplementary tables (Table SⅠ: CLRNet, SchNet, PaiNN hyperparameters on datasets; Table SⅡ: Complex Molecule Dataset conformations count; Table SⅢ: SchNet & PaiNN hyperparameters on Complex Molecular dataset), notes (Note S1: WTMAD - 2 details; Note S2: ML models in physics/chemistry), and figures (Figures S1 - S2: UMAP dimensionality reduction clustering; Figures S3 - S4: CLRNet - based uracil molecular dynamics simulations).