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Ab-initio quantum chemistry with neural-network wavefunctions. (arXiv:2208.12590v1 [physics.chem-ph])
Aug. 29, 2022, 1:12 a.m. | Jan Hermann, James Spencer, Kenny Choo, Antonio Mezzacapo, W. M. C. Foulkes, David Pfau, Giuseppe Carleo, Frank Noé
stat.ML updates on arXiv.org arxiv.org
Machine learning and specifically deep-learning methods have outperformed
human capabilities in many pattern recognition and data processing problems, in
game playing, and now also play an increasingly important role in scientific
discovery. A key application of machine learning in the molecular sciences is
to learn potential energy surfaces or force fields from ab-initio solutions of
the electronic Schr\"odinger equation using datasets obtained with density
functional theory, coupled cluster, or other quantum chemistry methods. Here we
review a recent and complementary …
More from arxiv.org / stat.ML updates on arXiv.org
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