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i-PI 2.0: A universal force engine for advanced molecular simulations., , , , , , , , , and 9 other author(s). Comput. Phys. Commun., (2019)Optimal radial basis for density-based atomic representations., , , and . CoRR, (2021)Wigner kernels: body-ordered equivariant machine learning without a basis., , and . CoRR, (2023)Improving sample and feature selection with principal covariates regression., , , , and . Mach. Learn. Sci. Technol., 2 (3): 35038 (September 2021)The role of feature space in atomistic learning., , , and . Mach. Learn. Sci. Technol., 2 (2): 25028 (2021)A prediction rigidity formalism for low-cost uncertainties in trained neural networks., , , and . CoRR, (2024)Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction, , , , , and . (April 2018)Mapping and classifying molecules from a high-throughput structural database., , , , and . J. Cheminformatics, 9 (1): 6:1-6:14 (2017)Smooth, exact rotational symmetrization for deep learning on point clouds., and . CoRR, (2023)Predicting hot electrons free energies from ground-state data., , and . CoRR, (2022)