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physics.chem-ph2026
Multivariate conformal uncertainty propagation in multitask atomistic simulation: Successes and pitfalls
Katharine Fisher, Michael Herbst, James Kermode +1
Machine learning has become the standard tool for the design of interatomic potentials which balance efficiency and accuracy, but uncertainty quantification remains an open problem…
physics.chem-ph2024★ 11 cited
Multitask methods for predicting molecular properties from heterogeneous data
Katharine Fisher, Michael Herbst, Youssef Marzouk
Data generation remains a bottleneck in training surrogate models to predict molecular properties. We demonstrate that multitask Gaussian process regression overcomes this limitati…