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Finding Density Functionals with Machine Learning, , , , and . Phys. Rev. Lett., 108 (25): 253002 (June 2012)Assessing the Frontier: Active Learning, Model Accuracy, and Multi-objective Materials Discovery and Optimization., , , , and . CoRR, (2019)Code Generation for Machine Learning using Model-Driven Engineering and SysML., , , and . CoRR, (2023)OCHEM - on-line CHEmical database & modeling environment., , , , , , and . J. Cheminformatics, 2 (S-1): 5 (2010)Learning Invariant Representations of Molecules for Atomization Energy Prediction., , , , , , , , and . NIPS, page 449-457. (2012)Coupling Microscopic Mobility and Mobile Network Emulation for Pedestrian Communication Applications., , and . CoRR, (2021)Unified representation of molecules and crystals for machine learning., and . Mach. Learn. Sci. Technol., 3 (4): 45017 (December 2022)Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning, , , and . Phys. Rev. Lett., 108 (5): 058301 (January 2012)Graph kernels for chemoinformatics - a critical discussion.. J. Cheminformatics, 3 (S-1): 8 (2011)Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist., , , , , , , , , and . J. Cheminformatics, 2 (S-1): 27 (2010)