Bayesian optimization for the inverse scattering problem in quantum reaction dynamics
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 scattering calculations. The method is designed to correct for the uncertainties of quantum chemistry calculations and yiel...
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| Autori principali: | , , , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
IOP Publishing
2019-01-01
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| Serie: | New Journal of Physics |
| Soggetti: | |
| Accesso online: | https://doi.org/10.1088/1367-2630/ab0099 |
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