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20152024
most citedExtrapolating quantum observables with machine learning: Inferring multiple phase transitions from properties of a single phase

67 citations · 142 across the 7 of their papers we have counts for

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Showing 2017Show all

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physics.chem-ph2017★ 61 cited

Bayesian optimization for the inverse scattering problem in quantum reaction dynamics

R. A. Vargas-Hernández, Y. Guan, D. H. Zhang +1

We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum sca…