Supplemental Material
Abstract
The supplementary material includes the list of 165 cyclic and 42 acyclic functional groups used for constructing the functional group library, a detailed example demonstrating the algorithm's small‑fragment merging process, and the Cartesian coordinates of all calculated systems.
Fields of Study & Subjects
Advanced Chemical Physics Studies
Computational Drug Discovery Methods
Machine Learning in Materials Science
Publication details
- Journal / source
- AIP Publishing
- Publication date
- 1 January 2026