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Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging
[Image: see text] Machine learning techniques, specifically gradient-enhanced Kriging (GEK), have been implemented for molecular geometry optimization. GEK-based optimization has many advantages compared to conventional—step-restricted second-order truncated expansion—molecular optimization methods....
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| Udgivet i: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
American
Chemical Society
2020
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| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7304864/ https://ncbi.nlm.nih.gov/pubmed/32374164 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00257 |
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