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Modelling local and general quantum mechanical properties with attention-based pooling
Atom-centred neural networks represent the state-of-the-art for approximating the quantum chemical properties of molecules, such as internal energies. While the design of machine learning architectures that respect chemical principles has continued to advance, the final atom pooling operation that i...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10686994/ https://www.ncbi.nlm.nih.gov/pubmed/38030692 http://dx.doi.org/10.1038/s42004-023-01045-7 |