Cargando…
MolE8: finding DFT potential energy surface minima values from force-field optimised organic molecules with new machine learning representations
The use of machine learning techniques in computational chemistry has gained significant momentum since large molecular databases are now readily available. Predictions of molecular properties using machine learning have advantages over the traditional quantum mechanics calculations because they can...
| Autores principales: | , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2022
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9214916/ https://www.ncbi.nlm.nih.gov/pubmed/35799803 http://dx.doi.org/10.1039/d1sc06324c |