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Olympus: a benchmarking framework for noisy optimization and experiment planning., , , , , , , and . CoRR, (2020)Roughness of Molecular Property Landscapes and Its Impact on Modellability., , , , , , and . J. Chem. Inf. Model., 62 (19): 4660-4671 (2022)Olympus: a benchmarking framework for noisy optimization and experiment planning., , , , , , , and . Mach. Learn. Sci. Technol., 2 (3): 35021 (September 2021)Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study., , , and . J. Chem. Inf. Model., 57 (9): 2203-2221 (September 2017)A graph representation of molecular ensembles for polymer property prediction., and . CoRR, (2022)Bayesian optimization with known experimental and design constraints for chemistry applications., , , and . CoRR, (2022)The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions., , , , , , , and . J. Chem. Inf. Model., 56 (1): 159-172 (2016)Assigning Confidence to Molecular Property Prediction., , , , , , , , and . CoRR, (2021)The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations., , , , , , , , , and 7 other author(s). J. Comput. Aided Mol. Des., 34 (5): 601-633 (2020)Golem: An algorithm for robust experiment and process optimization., , , , and . CoRR, (2021)