Geometry meta-optimization
Recent work has demonstrated the promise of using machine-learned surrogates, in particular, Gaussian process (GP) surrogates, in reducing the number of electronic structure calculations (ESCs) needed to perform surrogate model based (SMB) geometry optimization. In this paper, we study geometry meta...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
NLM (Medline)
2022
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| Subjects: | |
| Online Access: | View Fulltext in Publisher |