Calibrated uncertainty for molecular property prediction using ensembles of message passing neural networks - researchr publication

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Jonas Busk, Peter Bjørn-Jørgensen, Arghya Bhowmik, Mikkel N. Schmidt, Ole Winther, Tejs Vegge. Calibrated uncertainty for molecular property prediction using ensembles of message passing neural networks. Mach. Learn. Sci. Technol., 3(1):15012, 2022. [doi]

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