Machine learning reaction barriers in low data regimes: a horizontal and diagonal transfer learning approach
| Autor: | Samuel G. Espley, Elliot H. E. Farrar, David Buttar, Simone Tomasi, Matthew N. Grayson |
|---|---|
| Rok vydání: | 2023 |
| Zdroj: | Digital Discovery. |
| ISSN: | 2635-098X |
| DOI: | 10.1039/d3dd00085k |
| Popis: | Transfer learning (TL) is used to adapt existing neural networks to provide reaction barrier predictions for different reaction classes (horizontal TL) at higher levels of theory (diagonal TL) with tens of datapoints. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|