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Science & Technology, Physical Sciences, Technology, Chemistry, Multidisciplinary, Computer Science, Information Systems, Computer Science, Interdisciplinary Applications, Chemistry, Computer Science, Drug discovery, Deep learning, QSAR, Uncertainty estimation, Probability calibration, Bayesian neural network, Hamiltonian monte carlo sampling, UNCERTAINTY QUANTIFICATION, STADIUS-25-99, VOEWIAI02#58101618, 0303 Macromolecular and Materials Chemistry, 3401 Analytical chemistry, 3403 Macromolecular and materials chemistry