Geometry Relaxation and Transition State Search throughout Chemical Compound Space with Quantum Machine Learning

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Authors: Heinen, S.; von Rudorff, G. F.; von Lilienfeld, O. A.

Journal title: J Chem Phys

Journal number: 20

Journal publisher: AIP

Published year: 2022

DOI identifier: 10.48550/arxiv.2205.02623

ISSN: 1089-7690