A unified ML framework for solubility prediction across organic solvents
| Autor: | Antony D. Vassileiou, Murray N. Robertson, Bruce G. Wareham, Mithushan Soundaranathan, Sara Ottoboni, Alastair J. Florence, Thoralf Hartwig, Blair F. Johnston |
|---|---|
| Rok vydání: | 2023 |
| Zdroj: | Digital Discovery. 2:356-367 |
| ISSN: | 2635-098X |
| DOI: | 10.1039/d2dd00024e |
| Popis: | A generic framework for enhancing an initial solubility prediction with ML, even with simple methods and a modestly sized, sparse dataset. We dissect the setup to show the model “locking on” to the target system as more data are made available. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|