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Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces., and . J. Chem. Inf. Model., 57 (8): 1923-1931 (August 2017)So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems., , and . NeurIPS, (2022)So3krates - Self-attention for higher-order geometric interactions on arbitrary length-scales., , and . CoRR, (2022)E3x: E(3)-Equivariant Deep Learning Made Easy., and . CoRR, (2024)From Peptides to Nanostructures: A Euclidean Transformer for Fast and Stable Machine Learned Force Fields., , , and . CoRR, (2023)Migration of small ligands in globins: Xe diffusion in truncated hemoglobin N., , and . PLoS Comput. Biol., (2017)Automatic Identification of Chemical Moieties., , , , , and . CoRR, (2022)High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning., , , , and . Mach. Learn. Sci. Technol., 1 (1): 13001 (2020)SE(3)-equivariant prediction of molecular wavefunctions and electronic densities., , , , , and . NeurIPS, page 14434-14447. (2021)SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects., , , , , and . CoRR, (2021)