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Exploring the Quantum Chemical Energy Landscape with GNN-Guided Artificial Force
[Image: see text] Artificial force has been proven useful to get over energy barriers and quickly search a large portion of the energy landscape. This work proposes a method based on graph neural networks to optimize the choice of transformation patterns to examine and accelerate energy landscape ex...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9933424/ https://www.ncbi.nlm.nih.gov/pubmed/36689311 http://dx.doi.org/10.1021/acs.jctc.2c01061 |