Machine learning based energy-free structure predictions of molecules, transition states, and solids
Accurate computational prediction of atomistic structure with traditional methods is challenging. The authors report a kernel-based machine learning model capable of reconstructing 3D atomic coordinates from predicted interatomic distances across a variety of system classes.
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| Auteurs principaux: | , , |
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| Format: | article |
| Langue: | EN |
| Publié: |
Nature Portfolio
2021
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| Sujets: | |
| Accès en ligne: | https://doaj.org/article/63dbdfe92c2f4710af3a11c94b9cdfc4 |
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