Data for "Learning the limits: how data, diversity, and representation control machine-learning predictions of reorganisation energy"
Abstract
This dataset contains Simplified Molecular Input Line Entry Systems and reorganisation energies, in a comma separated file format which was created for the purposes of reorganisation energy prediction using machine learning. The reorganisation energy was calculated at the B3LYP/3-21G* level of theory using Gaussian 16.
Fields of Study & Subjects
Machine Learning in Materials Science
Advanced Chemical Physics Studies
Computational Drug Discovery Methods
Publication details
- Journal / source
- University of Strathclyde
- Publication date
- 1 January 2026
- Language
- EN
- Document type
- Dataset