Solvaformer: an SE(3)-equivariant graph transformer for small molecule solubility prediction
Fuente:
arXiv
Guardado en:
| Autores principales: | Broadbent, Jonathan, Bailey, Michael, Li, Mingxuan, Paul, Abhishek, De Lescure, Louis, Chauvin, Paul, Kogler-Anele, Lorenzo, Jangjou, Yasser, Jager, Sven |
|---|---|
| Formato: | Preprint |
| Publicado: |
2025
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
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