Atomic orbits in molecules and materials for improving machine learning force fields
The accurate representation of atoms within their environment forms the backbone of any reliable machine learning force field (MLFF). While modern MLFFs treat atoms of the same type as indistinguishable, their identities can be further resolved by accounting for the composition of their chemical env...
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| Автори: | , , , , , , , |
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| Формат: | Artigo |
| Мова: | Inglês |
| Опубліковано: |
IOP Publishing
2025-01-01
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| Серія: | Machine Learning: Science and Technology |
| Предмети: | |
| Онлайн доступ: | https://doi.org/10.1088/2632-2153/adea0b |
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